Hmdb loader

Showing metabocard for PC(PGD2/DiMe(11,3)) (HMDB0288933)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 14:08:41 UTC
Update Date2022-11-30 20:06:30 UTC
HMDB IDHMDB0288933
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(PGD2/DiMe(11,3))
DescriptionPC(PGD2/DiMe(11,3)) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PC(PGD2/DiMe(11,3)), in particular, consists of one chain of one Prostaglandin D2 at the C-1 position and one chain of 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0288933 (PC(PGD2/DiMe(11,3)))


  Mrv1652309142116092D          

 62 63  0  0  1  0            999 V2000
    0.4795  -17.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920  -17.1104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1775  -16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065  -17.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045  -16.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295  -16.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420  -15.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -15.6815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920  -15.6815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3670  -16.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -14.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525  -14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525  -13.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9381  -13.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236  -13.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091  -13.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091  -12.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6343  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3488  -14.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632  -14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777  -14.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3670  -13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5104  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7973  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9407  -13.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269  -12.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8339  -12.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6943  -13.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669  -13.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4024  -13.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2229  -13.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 13 40  1  1  0  0  0
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 53 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0288933 (PC(PGD2/DiMe(11,3)))

HMDB0288933
     RDKit          3D
PC(PGD2/DiMe(11,3))
144145  0  0  0  0  0  0  0  0999 V2000
    6.1641    0.9230    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    2.2799    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    2.6482    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6285    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    3.0086    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.9714   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3115    3.9134   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    3.4860   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    3.2467   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    3.7397   -0.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0125    4.7670    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    4.6199    1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    5.9761   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    6.0245   -1.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2608    6.8134   -1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    4.5790   -1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9706    4.6140   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    3.3250   -2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881    2.7759   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    3.3363   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625    2.4175    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    1.9602    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    1.0732    2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363    0.9500    2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626    0.3625    2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.4500    3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -1.1961    4.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9929   -0.2284    4.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2650    0.2443    5.5919 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6098    1.1316    4.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.2824    6.8425 O   0  0  0  0  0  1  0  0  0  0  0  0
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    3.7652   -1.4332    5.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.8145    4.4260 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1500   -1.6607    3.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -3.2352    4.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.0398    4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -2.1316    3.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -3.4705    3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -3.8045    4.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -4.5321    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -4.0332    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -5.1695    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -4.5180   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.3817   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -6.5413   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -7.2891   -3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -6.4343   -4.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -5.9922   -5.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -5.0792   -6.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -3.8389   -5.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -2.7578   -5.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.7841   -4.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.4266   -4.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.4731   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.5480   -2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -2.2221   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -1.4515   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -3.5408   -4.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -4.3985   -4.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.9969    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    0.3912    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    0.2836    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    2.3460    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555    3.0407    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    3.6864    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    1.9905    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    3.3699    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.6491    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    4.0255    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    2.2978    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.9599   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    3.4807   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.0159    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    2.6788   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    2.8901   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    6.8970    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    5.8483   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    6.4574   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    7.6147   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    4.3210   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    5.3202   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    5.1658   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809    2.7414   -3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   1
M  END
Download

3D SDF for HMDB0288933 (PC(PGD2/DiMe(11,3)))


  Mrv1652309142116092D          

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M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0288933

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-43,50-51H,8-16,18-19,21-29,32-36H2,1-7H3/b20-17-,31-30+/t39-,40+,41+,42+,43-/m0/s1

> <INCHI_KEY>
BIRQHRULRWDISM-DFIBMNBBSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.7714278000774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
5.5358473968615876

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.982935891797439

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552264287564855

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5543367783135436

> <JCHEM_POLAR_SURFACE_AREA>
181.86

> <JCHEM_REFRACTIVITY>
256.80960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0288933 (PC(PGD2/DiMe(11,3)))

HMDB0288933
     RDKit          3D
PC(PGD2/DiMe(11,3))
144145  0  0  0  0  0  0  0  0999 V2000
    6.1641    0.9230    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    2.2799    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7934    2.6285    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    3.0086    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    2.9714   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3115    3.9134   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    3.4860   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0885    3.7397   -0.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   1
M  END
Download

PDB for HMDB0288933 (PC(PGD2/DiMe(11,3)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  C   UNK     0       0.895 -33.273   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.665 -31.940   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.331 -31.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.999 -32.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.435 -30.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.975 -30.606   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.745 -29.272   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       6.285 -29.272   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       7.825 -29.272   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       6.285 -30.812   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.285 -27.732   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.951 -26.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.951 -25.422   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.618 -24.652   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.284 -25.422   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.950 -24.652   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.950 -23.112   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.383 -25.422   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.717 -24.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.051 -25.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.051 -26.962   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.384 -27.732   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.718 -26.962   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.052 -27.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.459 -27.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.779 -25.599   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.489 -28.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.719 -29.584   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.345 -30.991   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.213 -29.264   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.068 -30.294   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.604 -29.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.459 -30.849   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.995 -30.373   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.779 -32.355   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.244 -32.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.564 -34.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.029 -34.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.349 -36.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.285 -24.652   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.619 -25.422   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.619 -26.962   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.952 -24.652   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.286 -25.422   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.620 -24.652   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.953 -25.422   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.287 -24.652   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.621 -25.422   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.955 -24.652   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.288 -25.422   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.622 -24.652   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.956 -25.422   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.289 -24.652   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.450 -23.121   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.306 -22.090   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.957 -22.800   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.583 -21.394   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.727 -24.134   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      23.696 -25.279   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      26.258 -24.295   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.885 -25.702   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.416 -25.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   13   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58   53                                                       
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END
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3D PDB for HMDB0288933 (PC(PGD2/DiMe(11,3)))

COMPND    HMDB0288933
HETATM    1  C1  UNL     1       6.164   0.923   1.285  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.993   2.280   1.905  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.557   2.648   2.196  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.793   2.629   0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.333   3.009   1.128  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.615   2.971  -0.207  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.312   3.913  -1.008  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.220   3.486  -0.017  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.682   3.247  -0.944  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.089   3.740  -0.813  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.013   4.767   0.306  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.362   4.620   1.459  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.424   5.976  -0.312  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.095   6.024  -1.665  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.261   6.813  -1.488  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.500   4.579  -1.972  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.971   4.614  -2.259  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.583   3.325  -2.582  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.588   2.776  -1.931  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.283   3.336  -0.758  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.363   2.417   0.431  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.019   1.960   0.864  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.102   1.073   2.056  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.236   0.950   2.627  1.00  0.00           O  
HETATM   25  O5  UNL     1      -4.063   0.363   2.612  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.305  -0.450   3.777  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.119  -1.196   4.250  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.993  -0.228   4.629  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.932  -0.890   5.213  1.00  0.00           O  
HETATM   30  P1  UNL     1       0.265   0.244   5.592  1.00  0.00           P  
HETATM   31  O7  UNL     1       0.610   1.132   4.418  1.00  0.00           O  
HETATM   32  O8  UNL     1      -0.209   1.282   6.842  1.00  0.00           O1-
HETATM   33  O9  UNL     1       1.714  -0.487   6.079  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.505  -0.783   4.941  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.765  -1.433   5.443  1.00  0.00           C  
HETATM   36  N1  UNL     1       4.695  -1.815   4.426  1.00  0.00           N1+
HETATM   37  C26 UNL     1       4.150  -1.661   3.114  1.00  0.00           C  
HETATM   38  C27 UNL     1       5.009  -3.235   4.595  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.930  -1.040   4.536  1.00  0.00           C  
HETATM   40  O10 UNL     1      -2.581  -2.132   3.332  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.473  -3.471   3.658  1.00  0.00           C  
HETATM   42  O11 UNL     1      -2.886  -3.804   4.819  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.928  -4.532   2.798  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.401  -4.033   1.493  1.00  0.00           C  
HETATM   45  C32 UNL     1      -0.780  -5.169   0.658  1.00  0.00           C  
HETATM   46  C33 UNL     1      -0.282  -4.518  -0.591  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.454  -5.382  -1.547  1.00  0.00           C  
HETATM   48  C35 UNL     1      -0.247  -6.541  -2.151  1.00  0.00           C  
HETATM   49  C36 UNL     1       0.753  -7.289  -3.001  1.00  0.00           C  
HETATM   50  C37 UNL     1       1.333  -6.434  -4.071  1.00  0.00           C  
HETATM   51  C38 UNL     1       0.313  -5.992  -5.045  1.00  0.00           C  
HETATM   52  C39 UNL     1       0.897  -5.079  -6.108  1.00  0.00           C  
HETATM   53  C40 UNL     1       1.447  -3.839  -5.475  1.00  0.00           C  
HETATM   54  O12 UNL     1       0.676  -2.758  -5.344  1.00  0.00           O  
HETATM   55  C41 UNL     1       1.290  -1.784  -4.765  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.771  -0.427  -4.433  1.00  0.00           C  
HETATM   57  C43 UNL     1       0.370  -0.473  -2.966  1.00  0.00           C  
HETATM   58  C44 UNL     1      -0.690  -1.548  -2.791  1.00  0.00           C  
HETATM   59  C45 UNL     1       2.574  -2.222  -4.479  1.00  0.00           C  
HETATM   60  C46 UNL     1       3.640  -1.452  -3.811  1.00  0.00           C  
HETATM   61  C47 UNL     1       2.642  -3.541  -4.949  1.00  0.00           C  
HETATM   62  C48 UNL     1       3.870  -4.399  -4.889  1.00  0.00           C  
HETATM   63  H1  UNL     1       6.605   0.997   0.259  1.00  0.00           H  
HETATM   64  H2  UNL     1       5.193   0.391   1.223  1.00  0.00           H  
HETATM   65  H3  UNL     1       6.878   0.284   1.874  1.00  0.00           H  
HETATM   66  H4  UNL     1       6.624   2.346   2.833  1.00  0.00           H  
HETATM   67  H5  UNL     1       6.456   3.041   1.213  1.00  0.00           H  
HETATM   68  H6  UNL     1       4.602   3.686   2.619  1.00  0.00           H  
HETATM   69  H7  UNL     1       4.149   1.991   2.987  1.00  0.00           H  
HETATM   70  H8  UNL     1       4.287   3.370   0.238  1.00  0.00           H  
HETATM   71  H9  UNL     1       3.843   1.649   0.440  1.00  0.00           H  
HETATM   72  H10 UNL     1       2.278   4.026   1.573  1.00  0.00           H  
HETATM   73  H11 UNL     1       1.865   2.298   1.853  1.00  0.00           H  
HETATM   74  H12 UNL     1       1.662   1.960  -0.622  1.00  0.00           H  
HETATM   75  H13 UNL     1       2.931   3.481  -1.629  1.00  0.00           H  
HETATM   76  H14 UNL     1       0.005   4.016   0.900  1.00  0.00           H  
HETATM   77  H15 UNL     1      -0.352   2.679  -1.807  1.00  0.00           H  
HETATM   78  H16 UNL     1      -2.716   2.890  -0.565  1.00  0.00           H  
HETATM   79  H17 UNL     1      -1.660   6.897   0.283  1.00  0.00           H  
HETATM   80  H18 UNL     1      -0.336   5.848  -0.433  1.00  0.00           H  
HETATM   81  H19 UNL     1      -1.451   6.457  -2.441  1.00  0.00           H  
HETATM   82  H20 UNL     1      -3.160   7.615  -2.068  1.00  0.00           H  
HETATM   83  H21 UNL     1      -1.903   4.321  -2.884  1.00  0.00           H  
HETATM   84  H22 UNL     1      -4.124   5.320  -3.166  1.00  0.00           H  
HETATM   85  H23 UNL     1      -4.491   5.166  -1.447  1.00  0.00           H  
HETATM   86  H24 UNL     1      -4.181   2.741  -3.445  1.00  0.00           H  
HETATM   87  H25 UNL     1      -5.967   1.799  -2.285  1.00  0.00           H  
HETATM   88  H26 UNL     1      -5.829   4.311  -0.446  1.00  0.00           H  
HETATM   89  H27 UNL     1      -7.324   3.607  -1.114  1.00  0.00           H  
HETATM   90  H28 UNL     1      -6.827   3.043   1.259  1.00  0.00           H  
HETATM   91  H29 UNL     1      -7.060   1.565   0.226  1.00  0.00           H  
HETATM   92  H30 UNL     1      -4.416   2.856   1.103  1.00  0.00           H  
HETATM   93  H31 UNL     1      -4.530   1.452   0.005  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.667   0.256   4.578  1.00  0.00           H  
HETATM   95  H33 UNL     1      -5.149  -1.099   3.557  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.392  -1.753   5.169  1.00  0.00           H  
HETATM   97  H35 UNL     1      -1.630   0.244   3.689  1.00  0.00           H  
HETATM   98  H36 UNL     1      -2.381   0.593   5.270  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.897  -1.433   4.285  1.00  0.00           H  
HETATM  100  H38 UNL     1       2.743   0.171   4.409  1.00  0.00           H  
HETATM  101  H39 UNL     1       3.508  -2.288   6.097  1.00  0.00           H  
HETATM  102  H40 UNL     1       4.240  -0.669   6.136  1.00  0.00           H  
HETATM  103  H41 UNL     1       4.860  -1.984   2.323  1.00  0.00           H  
HETATM  104  H42 UNL     1       3.255  -2.300   3.030  1.00  0.00           H  
HETATM  105  H43 UNL     1       3.903  -0.601   2.944  1.00  0.00           H  
HETATM  106  H44 UNL     1       4.878  -3.562   5.627  1.00  0.00           H  
HETATM  107  H45 UNL     1       4.384  -3.876   3.927  1.00  0.00           H  
HETATM  108  H46 UNL     1       6.091  -3.387   4.345  1.00  0.00           H  
HETATM  109  H47 UNL     1       6.183  -0.943   5.628  1.00  0.00           H  
HETATM  110  H48 UNL     1       5.741  -0.003   4.195  1.00  0.00           H  
HETATM  111  H49 UNL     1       6.702  -1.516   3.934  1.00  0.00           H  
HETATM  112  H50 UNL     1      -2.688  -5.356   2.628  1.00  0.00           H  
HETATM  113  H51 UNL     1      -1.093  -5.038   3.340  1.00  0.00           H  
HETATM  114  H52 UNL     1      -2.207  -3.551   0.934  1.00  0.00           H  
HETATM  115  H53 UNL     1      -0.585  -3.293   1.614  1.00  0.00           H  
HETATM  116  H54 UNL     1       0.076  -5.631   1.194  1.00  0.00           H  
HETATM  117  H55 UNL     1      -1.518  -5.968   0.480  1.00  0.00           H  
HETATM  118  H56 UNL     1       0.401  -3.680  -0.298  1.00  0.00           H  
HETATM  119  H57 UNL     1      -1.125  -4.002  -1.121  1.00  0.00           H  
HETATM  120  H58 UNL     1       0.689  -4.682  -2.427  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.449  -5.709  -1.178  1.00  0.00           H  
HETATM  122  H60 UNL     1      -0.608  -7.245  -1.332  1.00  0.00           H  
HETATM  123  H61 UNL     1      -1.088  -6.238  -2.787  1.00  0.00           H  
HETATM  124  H62 UNL     1       0.318  -8.236  -3.403  1.00  0.00           H  
HETATM  125  H63 UNL     1       1.606  -7.636  -2.337  1.00  0.00           H  
HETATM  126  H64 UNL     1       2.150  -6.967  -4.636  1.00  0.00           H  
HETATM  127  H65 UNL     1       1.809  -5.549  -3.597  1.00  0.00           H  
HETATM  128  H66 UNL     1      -0.560  -5.533  -4.551  1.00  0.00           H  
HETATM  129  H67 UNL     1      -0.104  -6.884  -5.621  1.00  0.00           H  
HETATM  130  H68 UNL     1       1.744  -5.609  -6.551  1.00  0.00           H  
HETATM  131  H69 UNL     1       0.111  -4.816  -6.849  1.00  0.00           H  
HETATM  132  H70 UNL     1       1.612   0.288  -4.533  1.00  0.00           H  
HETATM  133  H71 UNL     1      -0.045  -0.106  -5.087  1.00  0.00           H  
HETATM  134  H72 UNL     1      -0.110   0.477  -2.662  1.00  0.00           H  
HETATM  135  H73 UNL     1       1.269  -0.727  -2.387  1.00  0.00           H  
HETATM  136  H74 UNL     1      -0.288  -2.542  -3.124  1.00  0.00           H  
HETATM  137  H75 UNL     1      -0.980  -1.686  -1.723  1.00  0.00           H  
HETATM  138  H76 UNL     1      -1.555  -1.274  -3.434  1.00  0.00           H  
HETATM  139  H77 UNL     1       3.771  -1.869  -2.768  1.00  0.00           H  
HETATM  140  H78 UNL     1       3.428  -0.380  -3.744  1.00  0.00           H  
HETATM  141  H79 UNL     1       4.590  -1.648  -4.363  1.00  0.00           H  
HETATM  142  H80 UNL     1       4.046  -4.632  -3.801  1.00  0.00           H  
HETATM  143  H81 UNL     1       4.719  -3.803  -5.316  1.00  0.00           H  
HETATM  144  H82 UNL     1       3.678  -5.288  -5.497  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    8   74
CONECT    7   75
CONECT    8    9    9   76
CONECT    9   10   77
CONECT   10   11   16   78
CONECT   11   12   12   13
CONECT   13   14   79   80
CONECT   14   15   16   81
CONECT   15   82
CONECT   16   17   83
CONECT   17   18   84   85
CONECT   18   19   19   86
CONECT   19   20   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92   93
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   94   95
CONECT   27   28   40   96
CONECT   28   29   97   98
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37   38   39
CONECT   37  103  104  105
CONECT   38  106  107  108
CONECT   39  109  110  111
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53  130  131
CONECT   53   54   61   61
CONECT   54   55
CONECT   55   56   59   59
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58  136  137  138
CONECT   59   60   61
CONECT   60  139  140  141
CONECT   61   62
CONECT   62  142  143  144
END
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SMILES for HMDB0288933 (PC(PGD2/DiMe(11,3)))

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)[C@@H](O)CC1=O
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INCHI for HMDB0288933 (PC(PGD2/DiMe(11,3)))

InChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-43,50-51H,8-16,18-19,21-29,32-36H2,1-7H3/b20-17-,31-30+/t39-,40+,41+,42+,43-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H82NO12P
Average Molecular Weight896.153
Monoisotopic Molecular Weight895.557464082
IUPAC Name(2-{[(2R)-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)[C@@H](O)CC1=O
InChI Identifier
InChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-43,50-51H,8-16,18-19,21-29,32-36H2,1-7H3/b20-17-,31-30+/t39-,40+,41+,42+,43-/m0/s1
InChI KeyBIRQHRULRWDISM-DFIBMNBBSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.59ALOGPS
logP5.54ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area181.86 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity256.81 m³·mol⁻¹ChemAxon
Polarizability104.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+296.2932859911
AllCCS[M+H-H2O]+296.3332859911
AllCCS[M+Na]+296.20132859911
AllCCS[M+NH4]+296.22532859911
AllCCS[M-H]-281.8732859911
AllCCS[M+Na-2H]-286.95632859911
AllCCS[M+HCOO]-292.5132859911
DeepCCS[M+H]+303.1430932474
DeepCCS[M-H]-301.24930932474
DeepCCS[M-2H]-335.28130932474
DeepCCS[M+Na]+309.30130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 10V, Negative-QTOFsplash10-001i-0000000009-d9e852db94adbc218f522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 20V, Negative-QTOFsplash10-001i-0003000009-b5bab72a684e0864cbfd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 40V, Negative-QTOFsplash10-0usi-0009000004-4a6dcb7100013c801d882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 10V, Positive-QTOFsplash10-0udi-0000000009-1697161538e1d25df2442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 20V, Positive-QTOFsplash10-0udi-0000000019-f05e456ffdb7b6ac543d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 40V, Positive-QTOFsplash10-014i-0100190711-0bd781b962eef61152e82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 10V, Positive-QTOFsplash10-014i-0000000009-5e550e6d5b84e81853652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 20V, Positive-QTOFsplash10-014i-0000000019-63d877553b240aa867bd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 40V, Positive-QTOFsplash10-000k-0900071911-dac9d445d78a1caaed362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 10V, Positive-QTOFsplash10-0002-0000000090-c69f77dca6b1766487532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 20V, Positive-QTOFsplash10-000t-0600000090-d7e22dd4b65931b7bdcb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(PGD2/DiMe(11,3)) 40V, Positive-QTOFsplash10-001i-1900040130-8c89578e4249e5ed1f712021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters