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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059656

Secondary Accession Numbers

HMDB59656

Metabolite Identification

Common Name

O-acetyl-ADP-ribose

Description

O-acetyl-adp-ribose is part of the Amphetamine addiction pathway. It is a substrate for: NAD-dependent protein deacetylase sirtuin-1, NAD-dependent protein deacetylase sirtuin-2, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, NAD-dependent protein deacetylase sirtuin-4, NAD-dependent protein deacetylase sirtuin-6, and NAD-dependent protein deacetylase sirtuin-7.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 10301209542D          

 39 42  0  0  0  0            999 V2000
   -2.9157   -9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -8.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -6.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -7.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -7.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -8.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -6.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -8.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
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 27 17  1  0  0  0  0
 32  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  6  1  0  0  0  0
 34 13  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
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 38 28  1  0  0  0  0
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 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 33  1  0  0  0  0
 39 37  1  0  0  0  0
M  END

HMDB0059656
     RDKit          3D
O-acetyl-ADP-ribose
 64 67  0  0  0  0  0  0  0  0999 V2000
   10.5275    1.5238   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217    0.9369   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457    1.0160    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9589   -0.6960    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.4466    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.6391    1.1016 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -8.0718    0.4755    1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -0.3073    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.5851   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4784    2.8342    0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    0.3633    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.4982   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    2.6251   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674    1.2248   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5868    1.2166   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9228    0.6997   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39 64  1  0
M  END


  Mrv0541 10301209542D          

 39 42  0  0  0  0            999 V2000
   -2.9157   -9.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 29  2  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 33  1  0  0  0  0
 39 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059656

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)

> <INCHI_KEY>
BFNOPXRXIQJDHO-UHFFFAOYSA-N

> <FORMULA>
C17H25N5O15P2

> <MOLECULAR_WEIGHT>
601.3524

> <EXACT_MASS>
601.082238179

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78117425707189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-6.241814291563592

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6710273846603867

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331276960652

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693390510086

> <JCHEM_POLAR_SURFACE_AREA>
297.59000000000003

> <JCHEM_REFRACTIVITY>
120.27479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059656
     RDKit          3D
O-acetyl-ADP-ribose
 64 67  0  0  0  0  0  0  0  0999 V2000
   10.5275    1.5238   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217    0.9369   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457    1.0160    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184    0.2967   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.2297    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.6868    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493   -2.0465   -1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -1.9055    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -0.7813    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.6960    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.4466    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.6391    1.1016 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0763   -0.1370    2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.2610    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.0705   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.3022   -0.3074 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9787   -2.3983    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -1.9065   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.9391    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.2980   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.5904    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.3714    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.2773    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346   -0.4643   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056   -1.3988   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710   -1.8303   -1.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3342   -1.1663   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6770   -1.2358   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -2.1160   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969   -0.4365    0.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4006    0.4230    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718    0.4755    1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -0.3073    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.5851   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    2.5741    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    1.9017   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    2.8342    0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    0.3633    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.4982   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    2.6251   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674    1.2248   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5868    1.2166   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.0630    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -2.2725    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310   -3.0168   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -0.8089    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.7863   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.5615    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.8148    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.3257   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.1327    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.3108   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    0.6215    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.4775    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -1.7694   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1165   -1.7740   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6443   -3.1271   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8542    1.0500    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.3592   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    2.4295   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    2.2725   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    2.3186    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    1.2964    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    0.6997   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 38  5  1  0
 36 21  1  0
 33 24  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
M  END

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0      -5.443 -18.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.673 -16.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.299 -12.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.673 -14.068   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.141 -13.907   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -3.133 -16.735   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.805 -12.341   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.111 -15.051   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.443 -15.401   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.821 -12.401   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
CONECT    1    6                                                            
CONECT    2    7   32                                                       
CONECT    3    8   33                                                       
CONECT    4   19   20                                                       
CONECT    5   21   22                                                       
CONECT    6    1   23   34                                                  
CONECT    7    2   10   35                                                  
CONECT    8    3   11   36                                                  
CONECT    9   14   15   21                                                  
CONECT   10    7   12   24                                                  
CONECT   11    8   13   25                                                  
CONECT   12   10   16   26                                                  
CONECT   13   11   17   34                                                  
CONECT   14    9   18   19                                                  
CONECT   15    9   20   22                                                  
CONECT   16   12   22   35                                                  
CONECT   17   13   27   36                                                  
CONECT   18   14                                                            
CONECT   19    4   14                                                       
CONECT   20    4   15                                                       
CONECT   21    5    9                                                       
CONECT   22    5   15   16                                                  
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   17                                                            
CONECT   28   38                                                            
CONECT   29   38                                                            
CONECT   30   39                                                            
CONECT   31   39                                                            
CONECT   32    2   38                                                       
CONECT   33    3   39                                                       
CONECT   34    6   13                                                       
CONECT   35    7   16                                                       
CONECT   36    8   17                                                       
CONECT   37   38   39                                                       
CONECT   38   28   29   32   37                                             
CONECT   39   30   31   33   37                                             
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0059656
HETATM    1  C1  UNL     1      10.528   1.524  -1.289  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.622   0.937  -0.285  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.946   1.016   0.928  1.00  0.00           O  
HETATM    4  O2  UNL     1       8.418   0.297  -0.629  1.00  0.00           O  
HETATM    5  C3  UNL     1       7.625  -0.230   0.398  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.341  -1.687   0.258  1.00  0.00           C  
HETATM    7  O3  UNL     1       7.649  -2.047  -1.074  1.00  0.00           O  
HETATM    8  O4  UNL     1       6.002  -1.906   0.433  1.00  0.00           O  
HETATM    9  C5  UNL     1       5.444  -0.781   1.020  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.959  -0.696   0.739  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.450   0.447   1.349  1.00  0.00           O  
HETATM   12  P1  UNL     1       1.810   0.639   1.102  1.00  0.00           P  
HETATM   13  O6  UNL     1       1.076  -0.137   2.175  1.00  0.00           O  
HETATM   14  O7  UNL     1       1.335   2.261   1.217  1.00  0.00           O  
HETATM   15  O8  UNL     1       1.310   0.070  -0.398  1.00  0.00           O  
HETATM   16  P2  UNL     1       0.365  -1.302  -0.307  1.00  0.00           P  
HETATM   17  O9  UNL     1       0.979  -2.398   0.523  1.00  0.00           O  
HETATM   18  O10 UNL     1       0.162  -1.907  -1.884  1.00  0.00           O  
HETATM   19  O11 UNL     1      -1.153  -0.939   0.327  1.00  0.00           O  
HETATM   20  C7  UNL     1      -1.612   0.298  -0.169  1.00  0.00           C  
HETATM   21  C8  UNL     1      -2.965   0.590   0.416  1.00  0.00           C  
HETATM   22  O12 UNL     1      -3.908  -0.371   0.099  1.00  0.00           O  
HETATM   23  C9  UNL     1      -5.106   0.277   0.334  1.00  0.00           C  
HETATM   24  N1  UNL     1      -6.235  -0.464  -0.170  1.00  0.00           N  
HETATM   25  C10 UNL     1      -6.306  -1.399  -1.120  1.00  0.00           C  
HETATM   26  N2  UNL     1      -7.571  -1.830  -1.271  1.00  0.00           N  
HETATM   27  C11 UNL     1      -8.334  -1.166  -0.407  1.00  0.00           C  
HETATM   28  C12 UNL     1      -9.677  -1.236  -0.166  1.00  0.00           C  
HETATM   29  N3  UNL     1     -10.532  -2.116  -0.878  1.00  0.00           N  
HETATM   30  N4  UNL     1     -10.197  -0.437   0.781  1.00  0.00           N  
HETATM   31  C13 UNL     1      -9.401   0.423   1.484  1.00  0.00           C  
HETATM   32  N5  UNL     1      -8.072   0.475   1.229  1.00  0.00           N  
HETATM   33  C14 UNL     1      -7.492  -0.307   0.285  1.00  0.00           C  
HETATM   34  C15 UNL     1      -4.916   1.585  -0.426  1.00  0.00           C  
HETATM   35  O13 UNL     1      -5.760   2.574   0.028  1.00  0.00           O  
HETATM   36  C16 UNL     1      -3.460   1.902  -0.111  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.478   2.834   0.943  1.00  0.00           O  
HETATM   38  C17 UNL     1       6.210   0.363   0.390  1.00  0.00           C  
HETATM   39  O15 UNL     1       5.865   0.498  -0.955  1.00  0.00           O  
HETATM   40  H1  UNL     1      10.513   2.625  -1.245  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.267   1.225  -2.324  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.587   1.217  -1.125  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.076  -0.063   1.410  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.956  -2.272   0.971  1.00  0.00           H  
HETATM   45  H6  UNL     1       7.831  -3.017  -1.148  1.00  0.00           H  
HETATM   46  H7  UNL     1       5.671  -0.809   2.085  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.722  -0.786  -0.319  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.494  -1.562   1.258  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.812   2.815   0.538  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.035  -2.326  -2.168  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.937   1.133   0.153  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.667   0.311  -1.265  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.830   0.621   1.535  1.00  0.00           H  
HETATM   54  H15 UNL     1      -5.273   0.478   1.416  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.473  -1.769  -1.697  1.00  0.00           H  
HETATM   56  H17 UNL     1     -11.117  -1.774  -1.697  1.00  0.00           H  
HETATM   57  H18 UNL     1     -10.644  -3.127  -0.655  1.00  0.00           H  
HETATM   58  H19 UNL     1      -9.854   1.050   2.238  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.022   1.359  -1.501  1.00  0.00           H  
HETATM   60  H21 UNL     1      -6.648   2.429  -0.429  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.910   2.272  -0.986  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.578   2.319   1.777  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.146   1.296   0.947  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.923   0.700  -1.101  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9
CONECT    9   10   38   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   51   52
CONECT   21   22   36   53
CONECT   22   23
CONECT   23   24   34   54
CONECT   24   25   33
CONECT   25   26   26   55
CONECT   26   27
CONECT   27   28   28   33
CONECT   28   29   30
CONECT   29   56   57
CONECT   30   31   31
CONECT   31   32   58
CONECT   32   33   33
CONECT   34   35   36   59
CONECT   35   60
CONECT   36   37   61
CONECT   37   62
CONECT   38   39   63
CONECT   39   64
END

HMDB0059656
     RDKit          3D
O-acetyl-ADP-ribose
 64 67  0  0  0  0  0  0  0  0999 V2000
   10.5275    1.5238   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217    0.9369   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457    1.0160    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184    0.2967   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.2297    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -1.6868    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493   -2.0465   -1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -1.9055    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443   -0.7813    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.6960    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.4466    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.6391    1.1016 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0763   -0.1370    2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.2610    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.0705   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.3022   -0.3074 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9787   -2.3983    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -1.9065   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -0.9391    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.2980   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.5904    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.3714    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.2773    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346   -0.4643   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056   -1.3988   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710   -1.8303   -1.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3342   -1.1663   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6770   -1.2358   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5319   -2.1160   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969   -0.4365    0.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4006    0.4230    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718    0.4755    1.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -0.3073    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    1.5851   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    2.5741    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    1.9017   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    2.8342    0.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    0.3633    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.4982   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    2.6251   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674    1.2248   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5868    1.2166   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.0630    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -2.2725    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310   -3.0168   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -0.8089    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.7863   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.5615    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.8148    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.3257   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.1327    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.3108   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    0.6215    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.4775    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -1.7694   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1165   -1.7740   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6443   -3.1271   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8542    1.0500    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.3592   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    2.4295   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    2.2725   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    2.3186    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    1.2964    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    0.6997   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 38  5  1  0
 36 21  1  0
 33 24  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinate	Generator

Chemical Formula

C₁₇H₂₅N₅O₁₅P₂

Average Molecular Weight

601.3524

Monoisotopic Molecular Weight

601.082238179

IUPAC Name

{[4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

[4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C1O

InChI Identifier

InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)

InChI Key

BFNOPXRXIQJDHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Imidazole
Tetrahydrofuran
Azole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.54 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-6.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	297.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.27 m³·mol⁻¹	ChemAxon
Polarizability	50.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	233.849	31661259
DarkChem	[M-H]-	217.537	31661259
DeepCCS	[M-2H]-	199.803	30932474
DeepCCS	[M+Na]+	175.603	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.8	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-acetyl-ADP-ribose	CC(=O)OC1C(O)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C1O	4816.2	Standard polar	33892256
O-acetyl-ADP-ribose	CC(=O)OC1C(O)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C1O	3270.9	Standard non polar	33892256
O-acetyl-ADP-ribose	CC(=O)OC1C(O)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C1O	4904.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-acetyl-ADP-ribose,1TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4681.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #2	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4640.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #3	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4649.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #4	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4636.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #5	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4699.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #6	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4701.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TMS,isomer #7	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4731.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4520.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #10	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4529.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #11	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4582.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #12	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4492.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #13	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4535.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #14	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4538.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #15	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4593.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #16	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4531.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #17	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4530.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #18	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4592.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #19	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4586.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4529.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #20	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4649.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #21	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4650.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #22	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4651.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #3	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4504.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #4	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4565.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #5	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4565.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #6	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4624.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #7	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4507.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #8	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4482.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TMS,isomer #9	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4526.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4419.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #10	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4425.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #11	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4421.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #12	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4507.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #13	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4462.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #14	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4545.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #15	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4545.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #16	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4547.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #17	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4395.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #18	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4420.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #19	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4427.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4397.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #20	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4498.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #21	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4398.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #22	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4397.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #23	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4471.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #24	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4432.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #25	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4506.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #26	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4507.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #27	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4488.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #28	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4406.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #29	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4407.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #3	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4421.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #30	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4478.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #31	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4442.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #32	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4512.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #33	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4515.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #34	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4500.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #35	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4432.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #36	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4519.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #37	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4516.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #38	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4515.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #39	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4561.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #4	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4422.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #40	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4555.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #41	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4555.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #5	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4499.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #6	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4401.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #7	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4426.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #8	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4429.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,3TMS,isomer #9	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4504.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4300.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #10	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4420.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #11	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4425.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #12	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4313.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #13	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4313.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #14	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4397.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #15	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4341.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #16	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4423.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #17	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4426.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #18	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4430.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #19	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4340.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4319.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #20	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4437.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #21	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4433.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #22	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4438.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #23	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4471.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #24	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4476.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #25	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4477.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #26	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4308.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #27	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4311.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #28	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4399.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #29	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4342.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #3	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4325.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #30	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4431.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #31	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4438.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #32	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4421.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #33	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4312.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #34	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4408.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #35	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4406.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #36	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4403.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #37	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4450.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #38	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4443.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #39	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4443.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #4	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4407.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #40	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4323.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #41	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4412.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #42	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4412.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #43	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4412.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #44	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4456.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #45	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4449.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #46	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4452.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #47	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4451.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #48	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4450.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #49	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4448.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #5	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4307.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #50	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4496.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #6	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4304.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #7	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4394.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #8	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4330.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,4TMS,isomer #9	CC(=O)OC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4419.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4915.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #2	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4889.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #3	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4891.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #4	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4884.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #5	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4901.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #6	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O	4900.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,1TBDMS,isomer #7	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)C1O	4924.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4956.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #10	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C1O	4933.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #11	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4963.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #12	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4921.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #13	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4936.3	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #14	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4940.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #15	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4969.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #16	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4931.1	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #17	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4928.0	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #18	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4962.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #19	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O	4956.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4961.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #20	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)C1O	4992.9	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #21	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O	4992.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #22	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)C1O	4991.7	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #3	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4942.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #4	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4959.2	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #5	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O	4959.6	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #6	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)C1O	4986.4	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #7	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4942.5	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #8	CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	4915.8	Semi standard non polar	33892256
O-acetyl-ADP-ribose,2TBDMS,isomer #9	CC(=O)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4931.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-2031950000-ff11bd6c7c1ebc07a05d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (1 TMS) - 70eV, Positive	splash10-059l-4001903000-9b54eae8b2cfb4d0d535	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-acetyl-ADP-ribose GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 10V, Positive-QTOF	splash10-000i-0910031000-7b4475b6e81fefff0a87	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 20V, Positive-QTOF	splash10-000i-0910000000-9605baa240c2fe743572	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 40V, Positive-QTOF	splash10-000i-1900000000-a44e24a6ee1b29cd93ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 10V, Negative-QTOF	splash10-0pc3-9701275000-170ed3c5b6dab360b748	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 20V, Negative-QTOF	splash10-053r-5901100000-f07f07286e344f35c869	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 40V, Negative-QTOF	splash10-0a4i-7900000000-75af5fbbc65b2e3f6486	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 10V, Negative-QTOF	splash10-0a4l-0000091000-b5d39e33cd51a16f9ff7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 20V, Negative-QTOF	splash10-002f-3000090000-e36017f53aa86ca4892f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 40V, Negative-QTOF	splash10-0a6v-6927420000-d94eb6e702ded1c74080	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 10V, Positive-QTOF	splash10-00e9-0000091000-b2792b979714b2351c89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 20V, Positive-QTOF	splash10-0596-2241391000-d7c504ec0c89e9b48450	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-acetyl-ADP-ribose 40V, Positive-QTOF	splash10-000i-1931100000-442676f94b849e73c101	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3266378

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. NAD-dependent protein deacetylase sirtuin-6

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein deacetylase. Has deacetylase activity towards histone H3K9Ac and H3K56Ac. Modulates acetylation of histone H3 in telomeric chromatin during the S-phase of the cell cycle. Deacetylates histone H3K9Ac at NF-kappa-B target promoters and may down-regulate the expression of a subset of NF-kappa-B target genes. Acts as a corepressor of the transcription factor HIF1A to control the expression of multiple glycolytic genes to regulate glucose homeostasis. Required for genomic stability. Regulates the production of TNF protein. Has a role in the regulation of life span (By similarity). Deacetylation of nucleosomes interferes with RELA binding to target DNA. May be required for the association of WRN with telomeres during S-phase and for normal telomere maintenance. Required for genomic stability. Required for normal IGF1 serum levels and normal glucose homeostasis. Modulates cellular senescence and apoptosis. On DNA damage, promotes DNA end resection via deacetylation of RBBP8. Has very weak deacetylase activity and can bind NAD(+) in the absence of acetylated substrate.
Gene Name:: SIRT6
Uniprot ID:: Q8N6T7
Molecular weight:: 36064.295

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Enzyme Details

2. NAD-dependent protein deacetylase sirtuin-1

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein deacetylase that links transcriptional regulation directly to intracellular energetics and participates in the coordination of several separated cellular functions such as cell cycle, response to DNA damage, metobolism, apoptosis and autophagy. Can modulate chromatin function through deacetylation of histones and can promote alterations in the methylation of histones and DNA, leading to transcriptional repression. Deacetylates a broad range of transcription factors and coregulators, thereby regulating target gene expression positively and negatively. Serves as a sensor of the cytosolic ratio of NAD(+)/NADH which is altered by glucose deprivation and metabolic changes associated with caloric restriction. Is essential in skeletal muscle cell differentiation and in response to low nutrients mediates the inhibitory effect on skeletal myoblast differentiation which also involves 5'-AMP-activated protein kinase (AMPK) and nicotinamide phosphoribosyltransferase (NAMPT). Component of the eNoSC (energy-dependent nucleolar silencing) complex, a complex that mediates silencing of rDNA in response to intracellular energy status and acts by recruiting histone-modifying enzymes. The eNoSC complex is able to sense the energy status of cell: upon glucose starvation, elevation of NAD(+)/NADP(+) ratio activates SIRT1, leading to histone H3 deacetylation followed by dimethylation of H3 at 'Lys-9' (H3K9me2) by SUV39H1 and the formation of silent chromatin in the rDNA locus. Deacetylates 'Lys-266' of SUV39H1, leading to its activation. Inhibits skeletal muscle differentiation by deacetylating PCAF and MYOD1. Deacetylates H2A and 'Lys-26' of HIST1H1E. Deacetylates 'Lys-16' of histone H4 (in vitro). Involved in NR0B2/SHP corepression function through chromatin remodeling: Recruited to LRH1 target gene promoters by NR0B2/SHP thereby stimulating histone H3 and H4 deacetylation leading to transcriptional repression. Proposed to contribute to genomic integrity via positive regulation of telomere length; however, reports on localization to pericentromeric heterochromatin are conflicting. Proposed to play a role in constitutive heterochromatin (CH) formation and/or maintenance through regulation of the available pool of nuclear SUV39H1. Upon oxidative/metabolic stress decreases SUV39H1 degradation by inhibiting SUV39H1 polyubiquitination by MDM2. This increase in SUV39H1 levels enhances SUV39H1 turnover in CH, which in turn seems to accelerate renewal of the heterochromatin which correlates with greater genomic integrity during stress response. Deacetylates 'Lys-382' of p53/TP53 and impairs its ability to induce transcription-dependent proapoptotic program and modulate cell senescence. Deacetylates TAF1B and thereby represses rDNA transcription by the RNA polymerase I. Deacetylates MYC, promotes the association of MYC with MAX and decreases MYC stability leading to compromised transformational capability. Deacetylates FOXO3 in response to oxidative stress thereby increasing its ability to induce cell cycle arrest and resistance to oxidative stress but inhibiting FOXO3-mediated induction of apoptosis transcriptional activity; also leading to FOXO3 ubiquitination and protesomal degradation. Appears to have a similar effect on MLLT7/FOXO4 in regulation of transcriptional activity and apoptosis. Deacetylates DNMT1; thereby impairs DNMT1 methyltransferase-independent transcription repressor activity, modulates DNMT1 cell cycle regulatory function and DNMT1-mediated gene silencing. Deacetylates RELA/NF-kappa-B p65 thereby inhibiting its transactivating potential and augments apoptosis in response to TNF-alpha. Deacetylates HIF1A, KAT5/TIP60, RB1 and HIC1. Deacetylates FOXO1 resulting in its nuclear retention and enhancement of its transcriptional activity leading to increased gluconeogenesis in liver. Inhibits E2F1 transcriptional activity and apoptotic function, possibly by deacetylation. Involved in HES1- and HEY2-mediated transcriptional repression. In cooperation with MYCN seems to be involved in transcriptional repression of DUSP6/MAPK3 leading to MYCN stabilization by phosphorylation at 'Ser-62'. Deacetylates MEF2D. Required for antagonist-mediated transcription suppression of AR-dependent genes which may be linked to local deacetylation of histone H3. Represses HNF1A-mediated transcription. Required for the repression of ESRRG by CREBZF. Modulates AP-1 transcription factor activity. Deacetylates NR1H3 AND NR1H2 and deacetylation of NR1H3 at 'Lys-434' positively regulates transcription of NR1H3:RXR target genes, promotes NR1H3 proteosomal degradation and results in cholesterol efflux; a promoter clearing mechanism after reach round of transcription is proposed. Involved in lipid metabolism. Implicated in regulation of adipogenesis and fat mobilization in white adipocytes by repression of PPARG which probably involves association with NCOR1 and SMRT/NCOR2. Deacetylates ACSS2 leading to its activation, and HMGCS1. Involved in liver and muscle metabolism. Through deacteylation and activation of PPARGC1A is required to activate fatty acid oxidation in skeletel muscle under low-glucose conditions and is involved in glucose homeostasis. Involved in regulation of PPARA and fatty acid beta-oxidation in liver. Involved in positive regulation of insulin secretion in pancreatic beta cells in response to glucose; the function seems to imply transcriptional repression of UCP2. Proposed to deacetylate IRS2 thereby facilitating its insuline-induced tyrosine phosphorylation. Deacetylates SREBF1 isoform SREBP-1C thereby decreasing its stability and transactivation in lipogenic gene expression. Involved in DNA damage response by repressing genes which are involved in DNA repair, such as XPC and TP73, deacetylating XRCC6/Ku70, and faciliting recruitment of additional factors to sites of damaged DNA, such as SIRT1-deacetylated NBN can recruit ATM to initiate DNA repair and SIRT1-deacetylated XPA interacts with RPA2. Also involved in DNA repair of DNA double-strand breaks by homologous recombination and specifically single-strand annealing independently of XRCC6/Ku70 and NBN. Transcriptional suppression of XPC probably involves an E2F4:RBL2 suppressor complex and protein kinase B (AKT) signaling. Transcriptional suppression of TP73 probably involves E2F4 and PCAF. Deacetylates WRN thereby regulating its helicase and exonuclease activities and regulates WRN nuclear translocation in response to DNA damage. Deacetylates APEX1 at 'Lys-6' and 'Lys-7' and stimulates cellular AP endonuclease activity by promoting the association of APEX1 to XRCC1. Increases p53/TP53-mediated transcription-independent apoptosis by blocking nuclear translocation of cytoplasmic p53/TP53 and probably redirecting it to mitochondria. Deacetylates XRCC6/Ku70 at 'Lys-539' and 'Lys-542' causing it to sequester BAX away from mitochondria thereby inhibiting stress-induced apoptosis. Is involved in autophagy, presumably by deacetylating ATG5, ATG7 and MAP1LC3B/ATG8. Deacetylates AKT1 which leads to enhanced binding of AKT1 and PDK1 to PIP3 and promotes their activation. Proposed to play role in regulation of STK11/LBK1-dependent AMPK signaling pathways implicated in cellular senescence which seems to involve the regulation of the acetylation status of STK11/LBK1. Can deacetylate STK11/LBK1 and thereby increase its activity, cytoplasmic localization and association with STRAD; however, the relevance of such activity in normal cells is unclear. In endothelial cells is shown to inhibit STK11/LBK1 activity and to promote its degradation. Deacetylates SMAD7 at 'Lys-64' and 'Lys-70' thereby promoting its degradation. Deacetylates CIITA and augments its MHC class II transacivation and contributes to its stability. Deacteylates MECOM/EVI1. Isoform 2 is shown to deacetylate 'Lys-382' of p53/TP53, however with lower activity than isoform 1. In combination, the two isoforms exert an additive effect. Isoform 2 regulates p53/TP53 expression and cellular stress response and is in turn repressed by p53/TP53 presenting a SIRT1 isoform-dependent auto-regulatory loop. In case of HIV-1 infection, interacts with and deacetylates the viral Tat protein. The viral Tat protein inhibits SIRT1 deacetylation activity toward RELA/NF-kappa-B p65, thereby potentiates its transcriptional activity and SIRT1 is proposed to contribute to T-cell hyperactivation during infection. SirtT1 75 kDa fragment: catalytically inactive 75SirT1 may be involved in regulation of apoptosis. May be involved in protecting chondrocytes from apoptotic death by associating with cytochrome C and interfering with apoptosome assembly.
Gene Name:: SIRT1
Uniprot ID:: Q96EB6
Molecular weight:: 50496.105

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Enzyme Details

3. NAD-dependent protein deacetylase sirtuin-2

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein deacetylase, which deacetylates internal lysines on histone and non-histone proteins. Deacetylates 'Lys-40' of alpha-tubulin. Involved in the control of mitotic exit in the cell cycle, probably via its role in the regulation of cytoskeleton. Deacetylates PCK1, opposing proteasomal degradation. Deacetylates 'Lys-310' of RELA.
Gene Name:: SIRT2
Uniprot ID:: Q8IXJ6
Molecular weight:: 26711.565

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Enzyme Details

4. NAD-dependent protein deacetylase sirtuin-3, mitochondrial

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein deacetylase. Activates mitochondrial target proteins, including ACSS1, IDH2 and GDH by deacetylating key lysine residues. Contributes to the regulation of the cellular energy metabolism. Important for regulating tissue-specific ATP levels.
Gene Name:: SIRT3
Uniprot ID:: Q9NTG7
Molecular weight:: 28566.64

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Enzyme Details

5. NAD-dependent protein deacetylase sirtuin-4

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein ADP-ribosyl transferase. Catalyzes the transfer of ADP-ribosyl groups onto target proteins, including mitochondrial GLUD1. Inhibits GLUD1 enzyme activity. Down-regulates insulin secretion. Has no detectable protein deacetylase activity.
Gene Name:: SIRT4
Uniprot ID:: Q9Y6E7
Molecular weight:: 35187.205

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Enzyme Details

6. NAD-dependent protein deacetylase sirtuin-7

General function:: Involved in zinc ion binding
Specific function:: NAD-dependent protein deacetylase that specifically mediates deacetylation of histone H3 at 'Lys-18' (H3K18Ac). In contrast to other histone deacetylases, displays selectivity for a single histone mark, H3K18Ac, directly linked to control of gene expression. H3K18Ac is mainly present around the transcription start site of genes and has been linked to activation of nuclear hormone receptors. SIRT7 thereby acts as a transcription repressor. Moreover, H3K18 hypoacetylation has been reported as a marker of malignancy in various cancers and seems to maintain the transformed phenotype of cancer cells. These data suggest that SIRT7 may play a key role in oncogenic transformation by suppresses expression of tumor suppressor genes by locus-specific deacetylation of H3K18Ac at promoter regions. Also required to restore the transcription of ribosomal RNA (rRNA) at the exit from mitosis: promotes the association of RNA polymerase I with the rDNA promoter region and coding region. Stimulates transcription activity of the RNA polymerase I complex. May also deacetylate p53/TP53 and promotes cell survival, however such data need additional confirmation.
Gene Name:: SIRT7
Uniprot ID:: Q9NRC8
Molecular weight:: 44897.945

Reactions

NAD + an acetylprotein → Niacinamide + O-acetyl-ADP-ribose + a protein	details

Showing metabocard for O-acetyl-ADP-ribose (HMDB0059656)

MOL for HMDB0059656 (O-acetyl-ADP-ribose)

3D MOL for HMDB0059656 (O-acetyl-ADP-ribose)

3D SDF for HMDB0059656 (O-acetyl-ADP-ribose)

3D-SDF for HMDB0059656 (O-acetyl-ADP-ribose)

PDB for HMDB0059656 (O-acetyl-ADP-ribose)

3D PDB for HMDB0059656 (O-acetyl-ADP-ribose)

SMILES for HMDB0059656 (O-acetyl-ADP-ribose)

INCHI for HMDB0059656 (O-acetyl-ADP-ribose)

Structure for HMDB0059656 (O-acetyl-ADP-ribose)

3D Structure for HMDB0059656 (O-acetyl-ADP-ribose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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