Hmdb loader

Showing metabocard for PC(20:0/6 keto-PGF1alpha) (HMDB0286962)

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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 09:13:59 UTC
Update Date2022-11-30 20:05:38 UTC
HMDB IDHMDB0286962
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(20:0/6 keto-PGF1alpha)
DescriptionPC(20:0/6 keto-PGF1alpha) 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(20:0/6 keto-PGF1alpha), in particular, consists of one chain of one eicosanoyl at the C-1 position and one chain of 6-Keto-prostaglandin F1alpha 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 HMDB0286962 (PC(20:0/6 keto-PGF1alpha))


  Mrv1652309092104122D          

 62 62  0  0  1  0            999 V2000
   12.5986  -25.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8841  -25.1451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4716  -25.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2966  -24.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697  -24.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697  -23.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552  -23.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552  -22.6701    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302  -22.6701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2802  -22.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552  -21.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0263  -19.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

HMDB0286962
     RDKit          3D
PC(20:0/6 keto-PGF1alpha)
152152  0  0  0  0  0  0  0  0999 V2000
   13.5290   -4.3193   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150   -5.3282   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3116   -5.4918    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265   -4.5388    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -3.1687    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -2.1089    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4498   -0.7687    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2730    0.3192   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    0.5025   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0024    0.8269    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    1.0138    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402    1.3233    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.5990    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    0.5473    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -0.0490   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.7268   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4995   -2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.6160   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    3.4043   -1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    2.6344   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.4286   -1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    3.3041   -2.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.8790   -2.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.2907   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7933    0.0276   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4013   -2.3257   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4968   -2.5551   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.9654   -1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7399   -3.8127    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470   -5.0852    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4313   -6.0963    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2999   -6.6631    1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3396   -5.4674    2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5216   -4.8300    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2838   -5.8797    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4931   -5.2501   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2495   -6.2787   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347   -4.8201   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0888   -3.5733   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -3.8339   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7981   -6.3438   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -5.1009   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690   -5.8297    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316   -6.5002    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285   -5.0417    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597   -4.5182    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2567   -3.2141    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6748   -2.7674    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402   -2.2100   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8299   -1.9083    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -0.6146    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5378   -0.8754    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0493   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6226    1.2639    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055    1.3869   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4399   -0.3654   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    0.0121    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    1.7719    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    0.1154   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    1.8589   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    2.1871    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    0.4444    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  33   1
M  END
Download

3D SDF for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))


  Mrv1652309092104122D          

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M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0286962

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-47(54)58-38-42(39-60-62(56,57)59-35-34-49(3,4)5)61-48(55)31-27-26-29-41(51)36-44-43(45(52)37-46(44)53)33-32-40(50)28-24-9-7-2/h32-33,40,42-46,50,52-53H,6-31,34-39H2,1-5H3/b33-32+/t40-,42+,43+,44+,45+,46-/m0/s1

> <INCHI_KEY>
FZHBHKWDQCCYBJ-HPZAWLHRSA-N

> <FORMULA>
C48H90NO12P

> <MOLECULAR_WEIGHT>
904.217

> <EXACT_MASS>
903.62006434

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
108.26940657956007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
5.429246610194923

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.508722399196664

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552005378638428

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264540630075537

> <JCHEM_POLAR_SURFACE_AREA>
188.95

> <JCHEM_REFRACTIVITY>
257.1810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

HMDB0286962
     RDKit          3D
PC(20:0/6 keto-PGF1alpha)
152152  0  0  0  0  0  0  0  0999 V2000
   13.5290   -4.3193   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150   -5.3282   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3116   -5.4918    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265   -4.5388    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -3.1687    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -2.1089    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4498   -0.7687    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2730    0.3192   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466    0.5025   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0024    0.8269    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    1.0138    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402    1.3233    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.5990    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    0.5473    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -0.0490   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.7268   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4995   -2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.6160   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    3.4043   -1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    2.6344   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.4286   -1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    3.3041   -2.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.8790   -2.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.2907   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6269    3.2890   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.6519   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    4.7454    1.1816 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2596    5.0567    1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    3.9913    2.6609 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0647    6.2095    1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    7.2164    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    8.5006    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    9.6143    2.1710 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2368    9.6540    3.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    9.4910    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   10.8176    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.0860   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -0.1049   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    0.0276   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.4304   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.3257   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -1.8368    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -2.5848    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -2.5551   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.9654   -1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499   -3.1619   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -2.2309   -0.2186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9669   -0.9059   -0.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4822   -0.9709   -2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4081   -0.5150   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2195   -1.7310   -0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1121   -1.9143   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2540   -2.8585   -0.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7399   -3.8127    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9470   -5.0852    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4313   -6.0963    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2999   -6.6631    1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3396   -5.4674    2.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5216   -4.8300    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2838   -5.8797    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4931   -5.2501   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2495   -6.2787   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347   -4.8201   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0888   -3.5733   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -3.8339   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7981   -6.3438   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -5.1009   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690   -5.8297    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316   -6.5002    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285   -5.0417    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597   -4.5182    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2567   -3.2141    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6748   -2.7674    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402   -2.2100   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8299   -1.9083    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -0.6146    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5378   -0.8754    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0493   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6226    1.2639    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055    1.3869   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4399   -0.3654   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    0.0121    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    1.7719    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    0.1154   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    1.8589   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    2.1871    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    0.4444    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    2.4941    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.0628    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -0.4075    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.7594    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24104  1  6
 25105  1  0
 25106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
 32110  1  0
 34111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 35116  1  0
 36117  1  0
 36118  1  0
 36119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 42124  1  0
 42125  1  0
 43126  1  0
 43127  1  0
 46128  1  0
 46129  1  0
 47130  1  1
 48131  1  1
 49132  1  0
 50133  1  0
 50134  1  0
 51135  1  1
 52136  1  0
 53137  1  6
 54138  1  0
 55139  1  0
 56140  1  6
 57141  1  0
 58142  1  0
 58143  1  0
 59144  1  0
 59145  1  0
 60146  1  0
 60147  1  0
 61148  1  0
 61149  1  0
 62150  1  0
 62151  1  0
 62152  1  0
M  CHG  2  29  -1  33   1
M  END
Download

PDB for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

HEADER    PROTEIN                                 09-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-21         0                                  
HETATM    1  C   UNK     0      23.517 -47.707   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      22.184 -46.937   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      21.414 -48.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.954 -45.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.850 -46.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.850 -44.627   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      19.516 -43.857   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      19.516 -42.317   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      17.976 -42.317   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      21.056 -42.317   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.516 -40.777   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.850 -40.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.850 -38.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.516 -37.697   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.183 -38.467   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.849 -37.697   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.849 -36.157   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.515 -38.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.182 -37.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.848 -38.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.514 -37.697   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.181 -38.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.847 -37.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.513 -38.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.180 -37.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.846 -38.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.512 -37.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.179 -38.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.845 -37.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.489 -38.467   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.822 -37.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.156 -38.467   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.490 -37.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.824 -38.467   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.157 -37.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.491 -38.467   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.184 -37.697   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.517 -38.467   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.517 -40.007   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      24.851 -37.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.185 -38.467   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.518 -37.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.852 -38.467   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.186 -37.697   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.186 -36.157   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.519 -38.467   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.853 -37.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.014 -36.166   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      31.870 -35.135   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      34.520 -35.846   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.290 -37.179   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      36.822 -37.340   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      34.260 -38.324   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.580 -39.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.436 -40.861   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.756 -42.367   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.612 -43.397   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      35.221 -42.843   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.541 -44.349   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.005 -44.825   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.326 -46.331   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.790 -46.807   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   37                                                  
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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   13   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
Download

3D PDB for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

COMPND    HMDB0286962
HETATM    1  C1  UNL     1      13.529  -4.319  -1.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.515  -5.328  -1.260  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.312  -5.492   0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.727  -4.539   1.089  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.138  -3.169   1.346  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.950  -2.109   0.323  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.450  -0.769   0.894  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.273   0.319  -0.112  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.847   0.502  -0.533  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.002   0.827   0.665  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.534   1.014   0.175  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.740   1.323   1.378  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.316   1.599   1.164  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.449   0.547   0.657  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.646  -0.049  -0.651  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.706   0.727  -1.878  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.520   1.500  -2.301  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.125   2.616  -1.408  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.957   3.404  -1.933  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.711   2.634  -2.120  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.606   1.429  -1.872  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.605   3.304  -2.599  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.662   2.879  -2.874  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.477   2.291  -1.771  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.627   3.289  -0.653  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.430   3.652  -0.050  1.00  0.00           O  
HETATM   27  P1  UNL     1      -0.764   4.745   1.182  1.00  0.00           P  
HETATM   28  O4  UNL     1      -2.260   5.057   1.166  1.00  0.00           O  
HETATM   29  O5  UNL     1      -0.445   3.991   2.661  1.00  0.00           O1-
HETATM   30  O6  UNL     1       0.065   6.209   1.010  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.656   7.216   1.685  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.090   8.501   1.518  1.00  0.00           C  
HETATM   33  N1  UNL     1      -0.559   9.614   2.171  1.00  0.00           N1+
HETATM   34  C26 UNL     1      -0.237   9.654   3.590  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.972   9.491   1.947  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.091  10.818   1.513  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.884   1.086  -1.324  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.611  -0.105  -1.344  1.00  0.00           C  
HETATM   39  O8  UNL     1      -2.793   0.028  -1.779  1.00  0.00           O  
HETATM   40  C30 UNL     1      -1.154  -1.430  -0.927  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.401  -2.326  -0.803  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.309  -1.837   0.266  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.591  -2.585   0.451  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.497  -2.555  -0.699  1.00  0.00           C  
HETATM   45  O9  UNL     1      -5.114  -1.965  -1.721  1.00  0.00           O  
HETATM   46  C35 UNL     1      -6.850  -3.162  -0.770  1.00  0.00           C  
HETATM   47  C36 UNL     1      -7.906  -2.231  -0.219  1.00  0.00           C  
HETATM   48  C37 UNL     1      -7.967  -0.906  -0.957  1.00  0.00           C  
HETATM   49  O10 UNL     1      -7.482  -0.971  -2.249  1.00  0.00           O  
HETATM   50  C38 UNL     1      -9.408  -0.515  -0.989  1.00  0.00           C  
HETATM   51  C39 UNL     1     -10.220  -1.731  -0.738  1.00  0.00           C  
HETATM   52  O11 UNL     1     -11.112  -1.914  -1.804  1.00  0.00           O  
HETATM   53  C40 UNL     1      -9.254  -2.859  -0.605  1.00  0.00           C  
HETATM   54  C41 UNL     1      -9.740  -3.813   0.415  1.00  0.00           C  
HETATM   55  C42 UNL     1      -9.947  -5.085   0.092  1.00  0.00           C  
HETATM   56  C43 UNL     1     -10.431  -6.096   1.055  1.00  0.00           C  
HETATM   57  O12 UNL     1      -9.300  -6.663   1.677  1.00  0.00           O  
HETATM   58  C44 UNL     1     -11.340  -5.467   2.086  1.00  0.00           C  
HETATM   59  C45 UNL     1     -12.522  -4.830   1.421  1.00  0.00           C  
HETATM   60  C46 UNL     1     -13.284  -5.880   0.649  1.00  0.00           C  
HETATM   61  C47 UNL     1     -14.493  -5.250  -0.024  1.00  0.00           C  
HETATM   62  C48 UNL     1     -15.250  -6.279  -0.806  1.00  0.00           C  
HETATM   63  H1  UNL     1      14.335  -4.820  -2.319  1.00  0.00           H  
HETATM   64  H2  UNL     1      13.089  -3.573  -2.391  1.00  0.00           H  
HETATM   65  H3  UNL     1      13.999  -3.834  -0.837  1.00  0.00           H  
HETATM   66  H4  UNL     1      12.798  -6.344  -1.714  1.00  0.00           H  
HETATM   67  H5  UNL     1      11.516  -5.101  -1.767  1.00  0.00           H  
HETATM   68  H6  UNL     1      13.369  -5.830   0.575  1.00  0.00           H  
HETATM   69  H7  UNL     1      11.732  -6.500   0.333  1.00  0.00           H  
HETATM   70  H8  UNL     1      11.728  -5.042   2.152  1.00  0.00           H  
HETATM   71  H9  UNL     1      10.560  -4.518   0.866  1.00  0.00           H  
HETATM   72  H10 UNL     1      13.257  -3.214   1.622  1.00  0.00           H  
HETATM   73  H11 UNL     1      11.675  -2.767   2.304  1.00  0.00           H  
HETATM   74  H12 UNL     1      12.340  -2.210  -0.661  1.00  0.00           H  
HETATM   75  H13 UNL     1      10.830  -1.908   0.180  1.00  0.00           H  
HETATM   76  H14 UNL     1      11.917  -0.615   1.835  1.00  0.00           H  
HETATM   77  H15 UNL     1      13.538  -0.875   1.088  1.00  0.00           H  
HETATM   78  H16 UNL     1      12.861   0.049  -1.017  1.00  0.00           H  
HETATM   79  H17 UNL     1      12.623   1.264   0.346  1.00  0.00           H  
HETATM   80  H18 UNL     1      10.805   1.387  -1.209  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.440  -0.365  -1.085  1.00  0.00           H  
HETATM   82  H20 UNL     1      10.005   0.012   1.405  1.00  0.00           H  
HETATM   83  H21 UNL     1      10.268   1.772   1.142  1.00  0.00           H  
HETATM   84  H22 UNL     1       8.286   0.115  -0.376  1.00  0.00           H  
HETATM   85  H23 UNL     1       8.559   1.859  -0.571  1.00  0.00           H  
HETATM   86  H24 UNL     1       8.206   2.187   1.964  1.00  0.00           H  
HETATM   87  H25 UNL     1       7.807   0.444   2.091  1.00  0.00           H  
HETATM   88  H26 UNL     1       6.266   2.494   0.460  1.00  0.00           H  
HETATM   89  H27 UNL     1       5.880   2.063   2.129  1.00  0.00           H  
HETATM   90  H28 UNL     1       5.656  -0.407   1.389  1.00  0.00           H  
HETATM   91  H29 UNL     1       4.361   0.759   0.940  1.00  0.00           H  
HETATM   92  H30 UNL     1       6.410  -0.879  -0.643  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.678  -0.777  -0.769  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.950   0.035  -2.781  1.00  0.00           H  
HETATM   95  H33 UNL     1       6.607   1.435  -1.885  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.678   0.724  -2.382  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.651   1.870  -3.376  1.00  0.00           H  
HETATM   98  H36 UNL     1       3.895   2.352  -0.382  1.00  0.00           H  
HETATM   99  H37 UNL     1       5.039   3.313  -1.375  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.278   3.847  -2.908  1.00  0.00           H  
HETATM  101  H39 UNL     1       2.750   4.305  -1.289  1.00  0.00           H  
HETATM  102  H40 UNL     1      -1.205   3.770  -3.338  1.00  0.00           H  
HETATM  103  H41 UNL     1      -0.593   2.173  -3.754  1.00  0.00           H  
HETATM  104  H42 UNL     1      -2.514   2.119  -2.149  1.00  0.00           H  
HETATM  105  H43 UNL     1      -2.024   4.242  -1.115  1.00  0.00           H  
HETATM  106  H44 UNL     1      -2.397   3.005   0.097  1.00  0.00           H  
HETATM  107  H45 UNL     1      -1.664   7.225   1.269  1.00  0.00           H  
HETATM  108  H46 UNL     1      -0.697   6.940   2.746  1.00  0.00           H  
HETATM  109  H47 UNL     1       0.144   8.759   0.434  1.00  0.00           H  
HETATM  110  H48 UNL     1       1.122   8.416   1.908  1.00  0.00           H  
HETATM  111  H49 UNL     1       0.838   9.843   3.696  1.00  0.00           H  
HETATM  112  H50 UNL     1      -0.518   8.715   4.073  1.00  0.00           H  
HETATM  113  H51 UNL     1      -0.780  10.525   4.013  1.00  0.00           H  
HETATM  114  H52 UNL     1      -2.423   8.655   2.524  1.00  0.00           H  
HETATM  115  H53 UNL     1      -2.528  10.432   2.170  1.00  0.00           H  
HETATM  116  H54 UNL     1      -2.151   9.284   0.875  1.00  0.00           H  
HETATM  117  H55 UNL     1       0.947  10.675   1.104  1.00  0.00           H  
HETATM  118  H56 UNL     1      -0.785  11.063   0.690  1.00  0.00           H  
HETATM  119  H57 UNL     1      -0.050  11.683   2.186  1.00  0.00           H  
HETATM  120  H58 UNL     1      -0.484  -1.851  -1.722  1.00  0.00           H  
HETATM  121  H59 UNL     1      -0.590  -1.468   0.007  1.00  0.00           H  
HETATM  122  H60 UNL     1      -2.885  -2.425  -1.788  1.00  0.00           H  
HETATM  123  H61 UNL     1      -1.973  -3.342  -0.582  1.00  0.00           H  
HETATM  124  H62 UNL     1      -3.466  -0.739   0.189  1.00  0.00           H  
HETATM  125  H63 UNL     1      -2.721  -1.987   1.243  1.00  0.00           H  
HETATM  126  H64 UNL     1      -5.098  -2.316   1.416  1.00  0.00           H  
HETATM  127  H65 UNL     1      -4.306  -3.665   0.601  1.00  0.00           H  
HETATM  128  H66 UNL     1      -7.131  -3.378  -1.810  1.00  0.00           H  
HETATM  129  H67 UNL     1      -6.834  -4.115  -0.212  1.00  0.00           H  
HETATM  130  H68 UNL     1      -7.814  -2.081   0.858  1.00  0.00           H  
HETATM  131  H69 UNL     1      -7.412  -0.138  -0.359  1.00  0.00           H  
HETATM  132  H70 UNL     1      -7.065  -0.099  -2.534  1.00  0.00           H  
HETATM  133  H71 UNL     1      -9.608   0.237  -0.172  1.00  0.00           H  
HETATM  134  H72 UNL     1      -9.700  -0.062  -1.968  1.00  0.00           H  
HETATM  135  H73 UNL     1     -10.786  -1.627   0.221  1.00  0.00           H  
HETATM  136  H74 UNL     1     -11.363  -1.059  -2.231  1.00  0.00           H  
HETATM  137  H75 UNL     1      -9.160  -3.347  -1.616  1.00  0.00           H  
HETATM  138  H76 UNL     1      -9.925  -3.486   1.410  1.00  0.00           H  
HETATM  139  H77 UNL     1      -9.748  -5.379  -0.927  1.00  0.00           H  
HETATM  140  H78 UNL     1     -10.897  -6.924   0.505  1.00  0.00           H  
HETATM  141  H79 UNL     1      -9.236  -7.634   1.539  1.00  0.00           H  
HETATM  142  H80 UNL     1     -10.794  -4.816   2.778  1.00  0.00           H  
HETATM  143  H81 UNL     1     -11.757  -6.321   2.694  1.00  0.00           H  
HETATM  144  H82 UNL     1     -12.224  -4.055   0.663  1.00  0.00           H  
HETATM  145  H83 UNL     1     -13.175  -4.325   2.167  1.00  0.00           H  
HETATM  146  H84 UNL     1     -13.604  -6.673   1.334  1.00  0.00           H  
HETATM  147  H85 UNL     1     -12.680  -6.318  -0.149  1.00  0.00           H  
HETATM  148  H86 UNL     1     -15.143  -4.832   0.761  1.00  0.00           H  
HETATM  149  H87 UNL     1     -14.170  -4.405  -0.651  1.00  0.00           H  
HETATM  150  H88 UNL     1     -15.209  -6.068  -1.915  1.00  0.00           H  
HETATM  151  H89 UNL     1     -14.867  -7.311  -0.684  1.00  0.00           H  
HETATM  152  H90 UNL     1     -16.312  -6.257  -0.524  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   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20  100  101
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  102  103
CONECT   24   25   37  104
CONECT   25   26  105  106
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34   35   36
CONECT   34  111  112  113
CONECT   35  114  115  116
CONECT   36  117  118  119
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45   45   46
CONECT   46   47  128  129
CONECT   47   48   53  130
CONECT   48   49   50  131
CONECT   49  132
CONECT   50   51  133  134
CONECT   51   52   53  135
CONECT   52  136
CONECT   53   54  137
CONECT   54   55   55  138
CONECT   55   56  139
CONECT   56   57   58  140
CONECT   57  141
CONECT   58   59  142  143
CONECT   59   60  144  145
CONECT   60   61  146  147
CONECT   61   62  148  149
CONECT   62  150  151  152
END
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SMILES for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
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INCHI for HMDB0286962 (PC(20:0/6 keto-PGF1alpha))

InChI=1S/C48H90NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-47(54)58-38-42(39-60-62(56,57)59-35-34-49(3,4)5)61-48(55)31-27-26-29-41(51)36-44-43(45(52)37-46(44)53)33-32-40(50)28-24-9-7-2/h32-33,40,42-46,50,52-53H,6-31,34-39H2,1-5H3/b33-32+/t40-,42+,43+,44+,45+,46-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PC(20:0/6 keto-PGF1a)Generator
PC(20:0/6 keto-PGF1α)Generator
Chemical FormulaC48H90NO12P
Average Molecular Weight904.217
Monoisotopic Molecular Weight903.62006434
IUPAC Name(2-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
InChI Identifier
InChI=1S/C48H90NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-47(54)58-38-42(39-60-62(56,57)59-35-34-49(3,4)5)61-48(55)31-27-26-29-41(51)36-44-43(45(52)37-46(44)53)33-32-40(50)28-24-9-7-2/h32-33,40,42-46,50,52-53H,6-31,34-39H2,1-5H3/b33-32+/t40-,42+,43+,44+,45+,46-/m0/s1
InChI KeyFZHBHKWDQCCYBJ-HPZAWLHRSA-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
logP3.7ALOGPS
logP5.43ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area188.95 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity257.18 m³·mol⁻¹ChemAxon
Polarizability108.27 ųChemAxon
Number of Rings1ChemAxon
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]+308.68332859911
AllCCS[M+H-H2O]+308.78932859911
AllCCS[M+Na]+308.51832859911
AllCCS[M+NH4]+308.55932859911
AllCCS[M-H]-301.43932859911
AllCCS[M+Na-2H]-305.23632859911
AllCCS[M+HCOO]-309.41532859911
DeepCCS[M+H]+290.0830932474
DeepCCS[M-H]-288.35630932474
DeepCCS[M-2H]-322.53830932474
DeepCCS[M+Na]+296.40930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 10V, Negative-QTOFsplash10-000i-0000000009-d1a6ab2f324050d7d97d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 20V, Negative-QTOFsplash10-000i-0003000009-96e4c14fce4a7e28d1452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 40V, Negative-QTOFsplash10-04ii-0009000004-91ca342e631fa2eee47f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-0udi-0000000009-0f0ab9f48861239c8ec52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-0ue9-0600000009-696a18daa9ed5095b84b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-001i-1900031121-23dfa3595cc2b2e57ceb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-03di-0000000009-a2b5bdc4f6654dd7a6482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-03di-0000000019-0292c720618e1ab71e4e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-0059-0200292822-767c3094cbf4aed0e2422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-004i-0000000009-a0dbf60d70165e3290952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-004i-0000000019-2bae3844a95eae2bcb832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:0/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-0005-0900143911-6026bcbb30433661a0272021-10-21Wishart 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