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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:47 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002310

Secondary Accession Numbers

HMDB02310

Metabolite Identification

Common Name

S-Methylmalonyl-CoA

Description

S-Methylmalonyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on S-Methylmalonyl-CoA.

Structure

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

R-Methylmalonyl-CoA.mol
  Mrv0541 02231219292D          

 55 57  0  0  0  0            999 V2000
    5.5816   -2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7286   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681   -0.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3762   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7 11  1  0  0  0  0
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  1 53  1  6  0  0  0
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 52 55  2  0  0  0  0
M  END

HMDB0002310
     RDKit          3D
S-Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    7.8846   -0.9679    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -0.7179    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7676    0.4309    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9718    0.2863    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6045   -2.8298    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151   -2.0233   -0.4662 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599   -1.1181   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -1.6568   -3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -1.5892   -2.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 69  1  0
 16 70  1  0
 19 71  1  1
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  1
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  1  0
M  END

R-Methylmalonyl-CoA.mol
  Mrv0541 02231219292D          

 55 57  0  0  0  0            999 V2000
    5.5816   -2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7286   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681   -0.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -0.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    0.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.1121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.1253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8486    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -2.4331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 11  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 46 47  2  0  0  0  0
 45 46  1  0  0  0  0
 44 45  1  0  0  0  0
 41 43  1  0  0  0  0
 39 40  1  0  0  0  0
 36 38  1  0  0  0  0
 31 35  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
  4 19  1  0  0  0  0
  5  2  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
  2 48  1  0  0  0  0
  1 46  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  6  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002310

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16+,17+,18-,22?/m0/s1

> <INCHI_KEY>
MZFOKIKEPGUZEN-JDVCRUKVSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.39176048151957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(2-{3-[(2R)-3-[({[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-6.544466738792172

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8294145182459967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999

> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
183.12660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(2-{3-[(2R)-3-{[({[(3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002310
     RDKit          3D
S-Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    7.8846   -0.9679    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -0.7179    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7676    0.4309    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9718    0.2863    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.6532    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -1.8595    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045   -2.8298    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151   -2.0233   -0.4662 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599   -1.1181   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -1.6568   -3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -1.5892   -2.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517   -0.3420   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.7080   -2.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.3900   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    0.9864   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    0.9128   -2.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.3069   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.1556   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.2152   -1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2259    0.7856   -2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    0.7447    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.0704    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.2196    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.4775    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.9380    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.6216    1.8196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9269    1.8715    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.3848    3.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.2226    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.3830    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1906   -2.0428   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.5590    1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.7502    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0605    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    0.6633    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -0.3423    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360   -0.3809    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1979   -0.8279    1.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3133   -0.8386    2.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5238   -1.3147    3.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2063   -1.6179    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579   -2.1268    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3428   -2.4514    2.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8141   -2.3039    0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9737   -1.9942   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7539   -1.4991   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3516   -1.3034    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    1.0531    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0045    1.2464   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971    1.5201    0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1894    1.2887   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.5603   -1.8764 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9991    2.1565   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    2.9228   -3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    3.9587   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -0.0425    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -1.7921    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630   -1.2130    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -0.4182   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    2.3348    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   -0.0341   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -1.1009   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512   -1.1215   -4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417   -2.7475   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -2.4951   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -0.9543   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863   -0.9830   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.5500   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5286   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.3103   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.8816   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.7643   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.0702    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.5315    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.2338    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.4021    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.7995    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.6203   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.6013    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.0194   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.0694    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -2.3520    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.4866   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.8700    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.2301    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.0608   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422   -0.5115    3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1616   -3.1544    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2635   -1.9597    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2573   -2.1354   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    1.5932    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    1.6130   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.5734    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    2.1683   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778    4.2262   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  5 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 19 71  1  1
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  1
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: R-Methylmalonyl-CoA.mol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      10.419  -5.005   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.093  -3.453   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -5.569   0.504   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.664  -0.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.569  -1.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.034  -1.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.034   0.028   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.280  -2.418   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -9.744   2.949   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.280   2.473   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -8.280   0.933   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.744   0.457   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.371  -0.950   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -11.902  -1.111   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -12.808   0.135   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -12.181   1.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.650   1.703   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -13.086   2.787   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.124  -0.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.354  -2.076   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -0.814  -2.076   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -0.814  -3.616   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.726  -2.076   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.814  -0.536   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       0.520   0.234   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       1.290  -1.100   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.853   1.004   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.250   1.568   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.520   2.901   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.250   4.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.083   5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.584   3.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.020   5.568   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.083   6.545   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.417   4.235   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.417   2.695   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       3.751   5.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.751   1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.751   0.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.084  -0.385   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.084  -1.925   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       6.418   0.385   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.418  -2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.418  -4.235   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       7.752  -5.005   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0       9.085  -4.235   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.085  -2.695   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -6.182  -4.542   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -7.271  -3.453   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.271  -5.631   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.093  -5.631   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.753  -4.235   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.419  -6.545   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.086  -5.005   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.753  -2.695   0.000  0.00  0.00           O+0
CONECT    1   46   52   53                                                  
CONECT    2    5   48                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    2                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    3   11                                                  
CONECT    8    6                                                            
CONECT    9   10   17                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    7                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    9   12                                                  
CONECT   18   16                                                            
CONECT   19   20    4                                                       
CONECT   20   21   19                                                       
CONECT   21   22   23   24   20                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   21                                                       
CONECT   25   26   27   28   24                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   29   25                                                       
CONECT   29   30   28                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30   34   35                                                  
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
CONECT   35   36   37   31                                                  
CONECT   36   35   38                                                       
CONECT   37   35                                                            
CONECT   38   39   36                                                       
CONECT   39   38   40                                                       
CONECT   40   41   42   39                                                  
CONECT   41   40   43                                                       
CONECT   42   40                                                            
CONECT   43   44   41                                                       
CONECT   44   43   45                                                       
CONECT   45   46   44                                                       
CONECT   46   47   45    1                                                  
CONECT   47   46                                                            
CONECT   48   49   50   51    2                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52    1   54   55                                                  
CONECT   53    1                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0002310
HETATM    1  C1  UNL     1       7.885  -0.968   1.775  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.958  -0.718   0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.768   0.431   1.241  1.00  0.00           C  
HETATM    4  O1  UNL     1      10.972   0.286   1.480  1.00  0.00           O  
HETATM    5  O2  UNL     1       9.147   1.653   1.457  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.861  -1.859   0.590  1.00  0.00           C  
HETATM    7  O3  UNL     1       9.605  -2.830   1.353  1.00  0.00           O  
HETATM    8  S1  UNL     1      11.215  -2.023  -0.466  1.00  0.00           S  
HETATM    9  C5  UNL     1      11.360  -1.118  -1.955  1.00  0.00           C  
HETATM   10  C6  UNL     1      10.556  -1.657  -3.090  1.00  0.00           C  
HETATM   11  N1  UNL     1       9.154  -1.589  -2.922  1.00  0.00           N  
HETATM   12  C7  UNL     1       8.452  -0.342  -2.852  1.00  0.00           C  
HETATM   13  O4  UNL     1       9.123   0.708  -2.944  1.00  0.00           O  
HETATM   14  C8  UNL     1       6.983  -0.390  -2.676  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.372   0.986  -2.624  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.935   0.913  -2.431  1.00  0.00           N  
HETATM   17  C10 UNL     1       4.405   0.307  -1.261  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.166  -0.156  -0.395  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.953   0.215  -1.055  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.226   0.786  -2.111  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.508   0.745   0.283  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.206  -0.070   1.360  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.760   2.220   0.419  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.028   0.478   0.443  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.525   0.938   1.650  1.00  0.00           O  
HETATM   26  P1  UNL     1      -1.115   0.622   1.820  1.00  0.00           P  
HETATM   27  O8  UNL     1      -1.927   1.872   1.940  1.00  0.00           O  
HETATM   28  O9  UNL     1      -1.317  -0.385   3.185  1.00  0.00           O  
HETATM   29  O10 UNL     1      -1.631  -0.223   0.465  1.00  0.00           O  
HETATM   30  P2  UNL     1      -2.802  -1.383   0.821  1.00  0.00           P  
HETATM   31  O11 UNL     1      -3.191  -2.043  -0.489  1.00  0.00           O  
HETATM   32  O12 UNL     1      -2.190  -2.559   1.882  1.00  0.00           O  
HETATM   33  O13 UNL     1      -4.199  -0.750   1.492  1.00  0.00           O  
HETATM   34  C16 UNL     1      -4.825   0.060   0.550  1.00  0.00           C  
HETATM   35  C17 UNL     1      -6.104   0.663   1.099  1.00  0.00           C  
HETATM   36  O14 UNL     1      -6.960  -0.342   1.448  1.00  0.00           O  
HETATM   37  C18 UNL     1      -8.036  -0.381   0.602  1.00  0.00           C  
HETATM   38  N3  UNL     1      -9.198  -0.828   1.390  1.00  0.00           N  
HETATM   39  C19 UNL     1      -9.313  -0.839   2.718  1.00  0.00           C  
HETATM   40  N4  UNL     1     -10.524  -1.315   3.036  1.00  0.00           N  
HETATM   41  C20 UNL     1     -11.206  -1.618   1.930  1.00  0.00           C  
HETATM   42  C21 UNL     1     -12.458  -2.127   1.651  1.00  0.00           C  
HETATM   43  N5  UNL     1     -13.343  -2.451   2.692  1.00  0.00           N  
HETATM   44  N6  UNL     1     -12.814  -2.304   0.380  1.00  0.00           N  
HETATM   45  C22 UNL     1     -11.974  -1.994  -0.632  1.00  0.00           C  
HETATM   46  N7  UNL     1     -10.754  -1.499  -0.392  1.00  0.00           N  
HETATM   47  C23 UNL     1     -10.352  -1.303   0.891  1.00  0.00           C  
HETATM   48  C24 UNL     1      -8.204   1.053   0.192  1.00  0.00           C  
HETATM   49  O15 UNL     1      -9.005   1.246  -0.888  1.00  0.00           O  
HETATM   50  C25 UNL     1      -6.797   1.520   0.058  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.189   1.289  -1.134  1.00  0.00           O  
HETATM   52  P3  UNL     1      -5.440   2.560  -1.876  1.00  0.00           P  
HETATM   53  O17 UNL     1      -3.999   2.156  -2.141  1.00  0.00           O  
HETATM   54  O18 UNL     1      -6.092   2.923  -3.410  1.00  0.00           O  
HETATM   55  O19 UNL     1      -5.350   3.959  -0.912  1.00  0.00           O  
HETATM   56  H1  UNL     1       7.306  -0.042   1.884  1.00  0.00           H  
HETATM   57  H2  UNL     1       7.211  -1.792   1.476  1.00  0.00           H  
HETATM   58  H3  UNL     1       8.363  -1.213   2.746  1.00  0.00           H  
HETATM   59  H4  UNL     1       8.439  -0.418  -0.187  1.00  0.00           H  
HETATM   60  H5  UNL     1       9.561   2.335   2.081  1.00  0.00           H  
HETATM   61  H6  UNL     1      11.047  -0.034  -1.837  1.00  0.00           H  
HETATM   62  H7  UNL     1      12.448  -1.101  -2.278  1.00  0.00           H  
HETATM   63  H8  UNL     1      10.851  -1.121  -4.061  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.842  -2.748  -3.287  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.611  -2.495  -2.845  1.00  0.00           H  
HETATM   66  H11 UNL     1       6.601  -0.954  -3.585  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.786  -0.983  -1.776  1.00  0.00           H  
HETATM   68  H13 UNL     1       6.864   1.550  -1.812  1.00  0.00           H  
HETATM   69  H14 UNL     1       6.589   1.529  -3.574  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.284   1.310  -3.163  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.699  -0.882  -1.056  1.00  0.00           H  
HETATM   72  H17 UNL     1       2.423   1.764  -2.123  1.00  0.00           H  
HETATM   73  H18 UNL     1       3.487  -1.070   1.000  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.087   0.532   1.706  1.00  0.00           H  
HETATM   75  H20 UNL     1       2.545  -0.234   2.249  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.266   2.402   1.396  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.796   2.799   0.358  1.00  0.00           H  
HETATM   78  H23 UNL     1       3.399   2.620  -0.404  1.00  0.00           H  
HETATM   79  H24 UNL     1       0.833  -0.601   0.292  1.00  0.00           H  
HETATM   80  H25 UNL     1       0.473   1.019  -0.372  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.826   0.069   3.933  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.522  -2.352   2.805  1.00  0.00           H  
HETATM   83  H28 UNL     1      -5.007  -0.487  -0.400  1.00  0.00           H  
HETATM   84  H29 UNL     1      -4.086   0.870   0.293  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.840   1.230   2.004  1.00  0.00           H  
HETATM   86  H31 UNL     1      -7.857  -1.061  -0.240  1.00  0.00           H  
HETATM   87  H32 UNL     1      -8.542  -0.511   3.400  1.00  0.00           H  
HETATM   88  H33 UNL     1     -13.162  -3.154   3.432  1.00  0.00           H  
HETATM   89  H34 UNL     1     -14.263  -1.960   2.749  1.00  0.00           H  
HETATM   90  H35 UNL     1     -12.257  -2.135  -1.666  1.00  0.00           H  
HETATM   91  H36 UNL     1      -8.660   1.593   1.068  1.00  0.00           H  
HETATM   92  H37 UNL     1      -9.892   1.613  -0.623  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.705   2.573   0.387  1.00  0.00           H  
HETATM   94  H39 UNL     1      -6.724   2.168  -3.610  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.278   4.226  -0.707  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    6   59
CONECT    3    4    4    5
CONECT    5   60
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65
CONECT   12   13   13   14
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70
CONECT   17   18   18   19
CONECT   19   20   21   71
CONECT   20   72
CONECT   21   22   23   24
CONECT   22   73   74   75
CONECT   23   76   77   78
CONECT   24   25   79   80
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   81
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   82
CONECT   33   34
CONECT   34   35   83   84
CONECT   35   36   50   85
CONECT   36   37
CONECT   37   38   48   86
CONECT   38   39   47
CONECT   39   40   40   87
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   88   89
CONECT   44   45   45
CONECT   45   46   90
CONECT   46   47   47
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51   93
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   94
CONECT   55   95
END

HMDB0002310
     RDKit          3D
S-Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    7.8846   -0.9679    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -0.7179    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7676    0.4309    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9718    0.2863    1.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.6532    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -1.8595    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045   -2.8298    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151   -2.0233   -0.4662 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599   -1.1181   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -1.6568   -3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -1.5892   -2.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517   -0.3420   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.7080   -2.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.3900   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    0.9864   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    0.9128   -2.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.3069   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.1556   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.2152   -1.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2259    0.7856   -2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    0.7447    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.0704    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.2196    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.4775    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.9380    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.6216    1.8196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9269    1.8715    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.3848    3.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.2226    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.3830    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1906   -2.0428   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.5590    1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.7502    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.0605    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    0.6633    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -0.3423    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360   -0.3809    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1979   -0.8279    1.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3133   -0.8386    2.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5238   -1.3147    3.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2063   -1.6179    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579   -2.1268    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3428   -2.4514    2.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8141   -2.3039    0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9737   -1.9942   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7539   -1.4991   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3516   -1.3034    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    1.0531    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0045    1.2464   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971    1.5201    0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1894    1.2887   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    2.5603   -1.8764 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9991    2.1565   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    2.9228   -3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    3.9587   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -0.0425    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -1.7921    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630   -1.2130    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -0.4182   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    2.3348    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466   -0.0341   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -1.1009   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512   -1.1215   -4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417   -2.7475   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -2.4951   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -0.9543   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863   -0.9830   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.5500   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5286   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.3103   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.8816   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.7643   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.0702    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.5315    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.2338    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.4021    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.7995    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.6203   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.6013    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.0194   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.0694    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -2.3520    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.4866   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.8700    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.2301    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.0608   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422   -0.5115    3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1616   -3.1544    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2635   -1.9597    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2573   -2.1354   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    1.5932    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    1.6130   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.5734    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    2.1683   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778    4.2262   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  5 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 19 71  1  1
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  1
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-Methylmalonyl-CoA	HMDB
(S)-Methylmalonyl-coenzyme A	HMDB

Chemical Formula

C₂₅H₄₀N₇O₁₉P₃S

Average Molecular Weight

867.607

Monoisotopic Molecular Weight

867.131252359

IUPAC Name

(2S)-3-[(2-{3-[(2R)-3-[({[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid

Traditional Name

(2S)-3-[(2-{3-[(2R)-3-{[({[(3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid

CAS Registry Number

73173-91-8

SMILES

C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16+,17+,18-,22?/m0/s1

InChI Key

MZFOKIKEPGUZEN-JDVCRUKVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0002310)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0002310)

Biofluid or Excreta

Urine (HMDB: HMDB0002310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002310)

Source

Endogenous

Endogenous (HMDB: HMDB0002310)

Animal

Animal (HMDB: HMDB0002310)

Exogenous

Food

Food (HMDB: HMDB0002310)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Propanoate Metabolism (HMDB: HMDB0002310)
Threonine and 2-Oxobutanoate Degradation (HMDB: HMDB0002310)
Valine, Leucine, and Isoleucine Degradation (PathBank: SMP0000032)
Propanoyl-CoA Degradation (PathBank: SMP0002069)

Propanoate Metabolism (HMDB: HMDB0002310)

Disease pathway

beta-Ketothiolase Deficiency (PathBank: SMP0000173)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0000137)
Propionic Acidemia (PathBank: SMP0000236)
3-Hydroxy-3-methylglutaryl-CoA Lyase Deficiency (PathBank: SMP0000138)
Maple Syrup Urine Disease (PathBank: SMP0000199)
3-Methylcrotonyl-CoA Carboxylase Deficiency Type I (PathBank: SMP0000237)
3-Methylglutaconic Aciduria Type I (PathBank: SMP0000139)
3-Methylglutaconic Aciduria Type III (PathBank: SMP0000140)
Methylmalonate Semialdehyde Dehydrogenase Deficiency (PathBank: SMP0000384)
Methylmalonic Aciduria (PathBank: SMP0000200)
Isovaleric Aciduria (PathBank: SMP0000238)
Malonic Aciduria (PathBank: SMP0000198)
Methylmalonic Aciduria Due to Cobalamin-Related Disorders (PathBank: SMP0000201)
3-Methylglutaconic Aciduria Type IV (PathBank: SMP0000141)
Malonyl-CoA Decarboxylase Deficiency (PathBank: SMP0000502)
3-Hydroxyisobutyric Acid Dehydrogenase Deficiency (PathBank: SMP0000521)
3-Hydroxyisobutyric Aciduria (PathBank: SMP0000522)
Isobutyryl-CoA Dehydrogenase Deficiency (PathBank: SMP0000523)
Isovaleric Acidemia (PathBank: SMP0000524)
2-Methyl-3-hydroxybutryl-CoA Dehydrogenase Deficiency (PathBank: SMP0120439)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002310)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002310)

Cellular process

Cell signaling (HMDB: HMDB0002310)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002310)

Nutrient

Nutrient (HMDB: HMDB0002310)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002310)

Emulsifier (HMDB: HMDB0002310)

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	3.57 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-6.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.13 m³·mol⁻¹	ChemAxon
Polarizability	76.39 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M-2H]-	248.98	30932474
DeepCCS	[M+Na]+	223.978	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	257.4	32859911
AllCCS	[M+NH4]+	256.5	32859911
AllCCS	[M+Na]+	256.3	32859911
AllCCS	[M-H]-	257.1	32859911
AllCCS	[M+Na-2H]-	261.2	32859911
AllCCS	[M+HCOO]-	265.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Methylmalonyl-CoA	C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	5927.0	Standard polar	33892256
S-Methylmalonyl-CoA	C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4358.3	Standard non polar	33892256
S-Methylmalonyl-CoA	C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6633.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 10V, Positive-QTOF	splash10-000i-4911000020-c392edc35bfe7a605c16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 20V, Positive-QTOF	splash10-000i-1913000000-d7d73fa71a22c4b9e10c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-1c3ee05de5b5cf1c067c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 10V, Negative-QTOF	splash10-00nb-9811140550-fade85d2dd723fe43fda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 20V, Negative-QTOF	splash10-001i-5911110010-2c7ce12039a0e299c300	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 40V, Negative-QTOF	splash10-0a7i-5900100000-48f1904d8b30fe71d5e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 10V, Positive-QTOF	splash10-014i-0000000190-f076790ab423a5aa6698	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 20V, Positive-QTOF	splash10-0gc0-1301103960-0fda0df24a3a3ad7fe59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 40V, Positive-QTOF	splash10-03di-1159000000-2510a377524f6c35c5f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 10V, Negative-QTOF	splash10-014i-0000000490-c603c70c007f70ef33b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 20V, Negative-QTOF	splash10-000i-9100001110-8a105fab331fa01db259	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Methylmalonyl-CoA 40V, Negative-QTOF	splash10-0f9b-6003404900-356070eb7375b08b8e14	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria
Peroxisome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Propanoate metabolism	Not Available
Threonine and 2-Oxobutanoate Degradation		Not Available
Malonic Aciduria		Not Available
Methylmalonic Aciduria Due to Cobalamin-Related Disorders		Not Available
Malonyl-coa decarboxylase deficiency		Not Available

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

FDB022959

KNApSAcK ID

Not Available

Chemspider ID

13628334

KEGG Compound ID

C00683

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

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

Mutka, Sarah C.; Bondi, Shana M.; Carney, John R.; Da Silva, Nancy A.; Kealey, James T. Metabolic pathway engineering for complex polyketide biosynthesis in Saccharomyces cerevisiae .FEMS Yeast Research (2006), 6(1), 40-47.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Methylmalonyl-CoA epimerase, mitochondrial

General function:: Amino acid transport and metabolism
Specific function:: Not Available
Gene Name:: MCEE
Uniprot ID:: Q96PE7
Molecular weight:: 18748.755

Reactions

Methylmalonyl-CoA → S-Methylmalonyl-CoA	details

Enzyme Details

2. Propionyl-CoA carboxylase beta chain, mitochondrial

General function:: Involved in ligase activity
Specific function:: Not Available
Gene Name:: PCCB
Uniprot ID:: P05166
Molecular weight:: 58215.13

Reactions

Adenosine triphosphate + Propionyl-CoA + Hydrogen carbonate → ADP + Phosphate + S-Methylmalonyl-CoA	details

Enzyme Details

3. Propionyl-CoA carboxylase alpha chain, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PCCA
Uniprot ID:: P05165
Molecular weight:: 80058.295

Reactions

Adenosine triphosphate + Propionyl-CoA + Hydrogen carbonate → ADP + Phosphate + S-Methylmalonyl-CoA	details

Enzyme Details

4. Ethylmalonyl-CoA decarboxylase

General function:: Not Available
Specific function:: Decarboxylases ethylmalonyl-CoA decarboxylase, a potentially toxic metabolite, to form butyryl-CoA, suggesting it might be involved in metabolite proofreading. Also has methylmalonyl-CoA decarboxylase activityx at lower level.
Gene Name:: ECHDC1
Uniprot ID:: Q9NTX5
Molecular weight:: 32996.93

Reactions

S-Methylmalonyl-CoA → Propionyl-CoA + CO(2)	details

Showing metabocard for S-Methylmalonyl-CoA (HMDB0002310)

MOL for HMDB0002310 (S-Methylmalonyl-CoA)

3D MOL for HMDB0002310 (S-Methylmalonyl-CoA)

3D SDF for HMDB0002310 (S-Methylmalonyl-CoA)

3D-SDF for HMDB0002310 (S-Methylmalonyl-CoA)

PDB for HMDB0002310 (S-Methylmalonyl-CoA)

3D PDB for HMDB0002310 (S-Methylmalonyl-CoA)

SMILES for HMDB0002310 (S-Methylmalonyl-CoA)

INCHI for HMDB0002310 (S-Methylmalonyl-CoA)

Structure for HMDB0002310 (S-Methylmalonyl-CoA)

3D Structure for HMDB0002310 (S-Methylmalonyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions