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Showing metabocard for PS(22:1(13Z)/6 keto-PGF1alpha) (HMDB0283008)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 20:34:06 UTC
Update Date2022-11-30 20:03:52 UTC
HMDB IDHMDB0283008
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(22:1(13Z)/6 keto-PGF1alpha)
DescriptionPS(22:1(13Z)/6 keto-PGF1alpha) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines 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, phosphatidylserines 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. PS(22:1(13Z)/6 keto-PGF1alpha), in particular, consists of one chain of one 13Z-docosenoyl 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 PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PS backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))


  Mrv1652309132122342D          

 64 64  0  0  1  0            999 V2000
    8.4886  -18.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886  -19.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0597  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0597  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
Download

3D MOL for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

HMDB0283008
     RDKit          3D
PS(22:1(13Z)/6 keto-PGF1alpha)
150150  0  0  0  0  0  0  0  0999 V2000
   -8.6546    0.7435   -8.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.0242   -7.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672    2.3576   -6.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596    3.6318   -6.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431    3.9852   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217    2.9116   -4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    3.2891   -3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    3.5047   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    3.8698   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    3.1925   -2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.9582   -3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.8459   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.4450   -3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.5922   -2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.3212   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.4684   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.8186    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -3.9682    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.2477    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -6.4014    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -6.2829    2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -6.0747    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3743    4.0666    3.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    3.3133    4.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    4.6507    4.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    4.8473    3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    6.2172    3.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2809    6.9511    4.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    6.1453    4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    5.2618    3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    5.7266    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    4.7087    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    3.3463    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    0.8328   -8.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4015    0.4954   -9.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6009   -0.0934   -7.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    1.9211   -7.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    2.8530   -8.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    2.4173   -7.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7929    1.4983   -6.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727    4.4327   -6.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124    3.5144   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3336    4.9480   -4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084    4.1350   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    2.7870   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536    1.9690   -4.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    4.2583   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    2.5541   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    4.3942   -4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.6591   -4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    4.8146   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    3.6242   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    2.0552   -3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))


  Mrv1652309132122342D          

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M  END
> <DATABASE_ID>
HMDB0283008

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)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/C48H86NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-46(54)60-35-40(36-61-64(58,59)62-37-43(49)48(56)57)63-47(55)30-26-25-28-39(51)33-42-41(44(52)34-45(42)53)32-31-38(50)27-23-6-4-2/h12-13,31-32,38,40-45,50,52-53H,3-11,14-30,33-37,49H2,1-2H3,(H,56,57)(H,58,59)/b13-12-,32-31+/t38-,40+,41+,42+,43-,44+,45-/m0/s1

> <INCHI_KEY>
MYBJIPYPUSGQGS-WVRLTYJTSA-N

> <FORMULA>
C48H86NO14P

> <MOLECULAR_WEIGHT>
932.183

> <EXACT_MASS>
931.578593451

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.46617527642229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(13Z)-docos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
7.3360717038644845

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17846409823631

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468315263933023

> <JCHEM_PKA_STRONGEST_BASIC>
9.376601264059143

> <JCHEM_POLAR_SURFACE_AREA>
249.43999999999997

> <JCHEM_REFRACTIVITY>
248.46830000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(13Z)-docos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

HMDB0283008
     RDKit          3D
PS(22:1(13Z)/6 keto-PGF1alpha)
150150  0  0  0  0  0  0  0  0999 V2000
   -8.6546    0.7435   -8.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.0242   -7.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672    2.3576   -6.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596    3.6318   -6.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431    3.9852   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217    2.9116   -4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    3.2891   -3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    3.5047   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    3.8698   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    3.1925   -2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.9582   -3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.8459   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.4450   -3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.5922   -2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.3212   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.4684   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.8186    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -3.9682    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.2477    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -6.4014    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -6.2829    2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -6.0747    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -5.9369    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -6.0264    2.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -5.7921    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -4.3179    0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0683   -4.0534   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016   -2.7173   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -2.3031   -1.7800 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6753   -0.9328   -1.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -3.3891   -1.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.1144   -3.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -3.0775   -3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -2.9047   -4.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3102   -3.9083   -4.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -3.0857   -5.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -3.9599   -6.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -2.2473   -5.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -3.5656    2.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -2.8542    2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.9357    2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -2.0570    3.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -1.5290    4.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.6532    4.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.1138    5.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.7046    4.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    0.5290    3.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.7106    5.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    2.2080    4.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2826    1.1086    3.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3656    0.2213    4.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    1.7922    3.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    3.2708    3.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3743    4.0666    3.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    3.3133    4.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194    4.6507    4.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    4.8473    3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    6.2172    3.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2809    6.9511    4.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    6.1453    4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    5.2618    3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    5.7266    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    4.7087    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    3.3463    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    0.8328   -8.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4015    0.4954   -9.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6009   -0.0934   -7.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    1.9211   -7.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    2.8530   -8.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    2.4173   -7.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7929    1.4983   -6.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727    4.4327   -6.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124    3.5144   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3336    4.9480   -4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1084    4.1350   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    2.7870   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5536    1.9690   -4.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    4.2583   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    2.5541   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    4.3942   -4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    2.6591   -4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    4.8146   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    3.6242   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    2.0552   -3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.5522   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.1805   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.7668   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2862   -3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.6806   -3.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4926   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.8022   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19101  1  0
 20102  1  0
 20103  1  0
 21104  1  0
 21105  1  0
 25106  1  0
 25107  1  0
 26108  1  6
 27109  1  0
 27110  1  0
 31111  1  0
 33112  1  0
 33113  1  0
 34114  1  1
 35115  1  0
 35116  1  0
 38117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 48126  1  0
 48127  1  0
 49128  1  6
 50129  1  6
 51130  1  0
 52131  1  0
 52132  1  0
 53133  1  6
 54134  1  0
 55135  1  1
 56136  1  0
 57137  1  0
 58138  1  6
 59139  1  0
 60140  1  0
 60141  1  0
 61142  1  0
 61143  1  0
 62144  1  0
 62145  1  0
 63146  1  0
 63147  1  0
 64148  1  0
 64149  1  0
 64150  1  0
M  END
Download

PDB for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  N   UNK     0      15.845 -34.490   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      15.845 -36.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.512 -36.800   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.178 -36.030   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      13.178 -34.490   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      11.638 -34.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.718 -34.490   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.178 -32.950   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.512 -32.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.512 -30.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.178 -29.870   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.844 -30.640   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.511 -29.870   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.511 -28.330   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.177 -30.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.843 -29.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.510 -30.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.176 -29.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.842 -30.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.509 -29.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.175 -30.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.159 -29.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.492 -30.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.826 -29.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.160 -30.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.493 -29.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.827 -30.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.827 -32.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.161 -32.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.161 -34.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.495 -35.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.495 -36.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.828 -37.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.828 -39.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.162 -39.880   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.845 -29.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.179 -30.640   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.179 -32.180   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.513 -29.870   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.846 -30.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.180 -29.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.514 -30.640   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.847 -29.870   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.847 -28.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      25.181 -30.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.515 -29.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.676 -28.339   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.531 -27.308   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      28.182 -28.019   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.952 -29.352   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.484 -29.513   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      27.922 -30.497   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.242 -32.003   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.706 -32.479   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.027 -33.985   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      28.882 -35.016   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      31.491 -34.461   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.811 -35.967   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.276 -36.443   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.596 -37.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.061 -38.426   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.179 -36.800   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.179 -38.340   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.513 -36.030   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   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                                                            
CONECT   36   10   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    2   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
Download

3D PDB for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

COMPND    HMDB0283008
HETATM    1  C1  UNL     1      -8.655   0.743  -8.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.000   2.024  -7.746  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.867   2.358  -6.780  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.160   3.632  -6.026  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.043   3.985  -5.079  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.822   2.912  -4.052  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.700   3.289  -3.089  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.386   3.505  -3.800  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.301   3.870  -2.882  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.191   3.193  -2.700  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.865   1.958  -3.390  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.637   0.846  -2.350  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.310  -0.445  -3.019  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.039  -1.592  -2.090  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.151  -1.321  -1.193  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.466  -2.468  -0.264  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.622  -2.819   0.685  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.267  -3.968   1.600  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.017  -5.248   0.866  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.388  -6.401   1.721  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.615  -6.283   2.549  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.856  -6.075   1.757  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.719  -5.937   0.519  1.00  0.00           O  
HETATM   24  O2  UNL     1       4.126  -6.026   2.295  1.00  0.00           O  
HETATM   25  C23 UNL     1       5.217  -5.792   1.401  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.095  -4.318   0.949  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.068  -4.053  -0.168  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.002  -2.717  -0.555  1.00  0.00           O  
HETATM   29  P1  UNL     1       7.053  -2.303  -1.780  1.00  0.00           P  
HETATM   30  O4  UNL     1       7.675  -0.933  -1.498  1.00  0.00           O  
HETATM   31  O5  UNL     1       8.307  -3.389  -1.980  1.00  0.00           O  
HETATM   32  O6  UNL     1       6.161  -2.114  -3.205  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.158  -3.077  -3.301  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.362  -2.905  -4.562  1.00  0.00           C  
HETATM   35  N1  UNL     1       3.310  -3.908  -4.668  1.00  0.00           N  
HETATM   36  C28 UNL     1       5.274  -3.086  -5.740  1.00  0.00           C  
HETATM   37  O7  UNL     1       5.060  -3.960  -6.597  1.00  0.00           O  
HETATM   38  O8  UNL     1       6.373  -2.247  -5.850  1.00  0.00           O  
HETATM   39  O9  UNL     1       5.323  -3.566   2.086  1.00  0.00           O  
HETATM   40  C29 UNL     1       4.354  -2.854   2.768  1.00  0.00           C  
HETATM   41  O10 UNL     1       3.192  -2.936   2.302  1.00  0.00           O  
HETATM   42  C30 UNL     1       4.710  -2.057   3.971  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.581  -1.529   4.772  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.597  -0.653   4.059  1.00  0.00           C  
HETATM   45  C33 UNL     1       1.552  -0.114   5.032  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.538   0.705   4.329  1.00  0.00           C  
HETATM   47  O11 UNL     1       0.418   0.529   3.138  1.00  0.00           O  
HETATM   48  C35 UNL     1      -0.308   1.711   5.024  1.00  0.00           C  
HETATM   49  C36 UNL     1      -1.338   2.208   4.047  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.283   1.109   3.613  1.00  0.00           C  
HETATM   51  O12 UNL     1      -2.366   0.221   4.712  1.00  0.00           O  
HETATM   52  C38 UNL     1      -3.623   1.792   3.433  1.00  0.00           C  
HETATM   53  C39 UNL     1      -3.320   3.271   3.441  1.00  0.00           C  
HETATM   54  O13 UNL     1      -4.374   4.067   3.788  1.00  0.00           O  
HETATM   55  C40 UNL     1      -2.204   3.313   4.509  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.519   4.651   4.409  1.00  0.00           C  
HETATM   57  C42 UNL     1      -0.321   4.847   3.968  1.00  0.00           C  
HETATM   58  C43 UNL     1       0.277   6.217   3.905  1.00  0.00           C  
HETATM   59  O14 UNL     1      -0.281   6.951   4.949  1.00  0.00           O  
HETATM   60  C44 UNL     1       1.786   6.145   4.099  1.00  0.00           C  
HETATM   61  C45 UNL     1       2.395   5.262   3.038  1.00  0.00           C  
HETATM   62  C46 UNL     1       2.137   5.727   1.634  1.00  0.00           C  
HETATM   63  C47 UNL     1       2.764   4.709   0.696  1.00  0.00           C  
HETATM   64  C48 UNL     1       2.145   3.346   0.925  1.00  0.00           C  
HETATM   65  H1  UNL     1      -7.650   0.833  -8.966  1.00  0.00           H  
HETATM   66  H2  UNL     1      -9.402   0.495  -9.240  1.00  0.00           H  
HETATM   67  H3  UNL     1      -8.601  -0.093  -7.740  1.00  0.00           H  
HETATM   68  H4  UNL     1      -9.955   1.921  -7.238  1.00  0.00           H  
HETATM   69  H5  UNL     1      -9.090   2.853  -8.486  1.00  0.00           H  
HETATM   70  H6  UNL     1      -6.909   2.417  -7.325  1.00  0.00           H  
HETATM   71  H7  UNL     1      -7.793   1.498  -6.063  1.00  0.00           H  
HETATM   72  H8  UNL     1      -8.273   4.433  -6.783  1.00  0.00           H  
HETATM   73  H9  UNL     1      -9.112   3.514  -5.446  1.00  0.00           H  
HETATM   74  H10 UNL     1      -7.334   4.948  -4.582  1.00  0.00           H  
HETATM   75  H11 UNL     1      -6.108   4.135  -5.670  1.00  0.00           H  
HETATM   76  H12 UNL     1      -7.772   2.787  -3.476  1.00  0.00           H  
HETATM   77  H13 UNL     1      -6.554   1.969  -4.551  1.00  0.00           H  
HETATM   78  H14 UNL     1      -6.025   4.258  -2.624  1.00  0.00           H  
HETATM   79  H15 UNL     1      -5.633   2.554  -2.280  1.00  0.00           H  
HETATM   80  H16 UNL     1      -4.504   4.394  -4.500  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.158   2.659  -4.446  1.00  0.00           H  
HETATM   82  H18 UNL     1      -3.453   4.815  -2.295  1.00  0.00           H  
HETATM   83  H19 UNL     1      -1.484   3.624  -1.967  1.00  0.00           H  
HETATM   84  H20 UNL     1      -0.881   2.055  -3.943  1.00  0.00           H  
HETATM   85  H21 UNL     1      -2.632   1.552  -4.060  1.00  0.00           H  
HETATM   86  H22 UNL     1      -0.788   1.180  -1.716  1.00  0.00           H  
HETATM   87  H23 UNL     1      -2.537   0.767  -1.712  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.358  -0.286  -3.601  1.00  0.00           H  
HETATM   89  H25 UNL     1      -2.101  -0.681  -3.762  1.00  0.00           H  
HETATM   90  H26 UNL     1      -0.843  -2.493  -2.720  1.00  0.00           H  
HETATM   91  H27 UNL     1      -1.935  -1.802  -1.481  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.118  -0.420  -0.571  1.00  0.00           H  
HETATM   93  H29 UNL     1       1.055  -1.070  -1.756  1.00  0.00           H  
HETATM   94  H30 UNL     1       0.654  -3.365  -0.927  1.00  0.00           H  
HETATM   95  H31 UNL     1       1.388  -2.198   0.291  1.00  0.00           H  
HETATM   96  H32 UNL     1      -0.789  -1.929   1.343  1.00  0.00           H  
HETATM   97  H33 UNL     1      -1.595  -3.012   0.211  1.00  0.00           H  
HETATM   98  H34 UNL     1      -1.123  -4.188   2.306  1.00  0.00           H  
HETATM   99  H35 UNL     1       0.574  -3.695   2.230  1.00  0.00           H  
HETATM  100  H36 UNL     1       0.682  -5.124  -0.011  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.981  -5.530   0.390  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.455  -6.635   2.412  1.00  0.00           H  
HETATM  103  H39 UNL     1       0.561  -7.274   1.021  1.00  0.00           H  
HETATM  104  H40 UNL     1       1.531  -5.475   3.299  1.00  0.00           H  
HETATM  105  H41 UNL     1       1.715  -7.238   3.125  1.00  0.00           H  
HETATM  106  H42 UNL     1       5.191  -6.449   0.515  1.00  0.00           H  
HETATM  107  H43 UNL     1       6.170  -5.895   1.965  1.00  0.00           H  
HETATM  108  H44 UNL     1       4.076  -4.244   0.554  1.00  0.00           H  
HETATM  109  H45 UNL     1       5.835  -4.670  -1.056  1.00  0.00           H  
HETATM  110  H46 UNL     1       7.132  -4.241   0.122  1.00  0.00           H  
HETATM  111  H47 UNL     1       7.917  -4.291  -2.183  1.00  0.00           H  
HETATM  112  H48 UNL     1       4.496  -3.121  -2.428  1.00  0.00           H  
HETATM  113  H49 UNL     1       5.664  -4.074  -3.374  1.00  0.00           H  
HETATM  114  H50 UNL     1       3.944  -1.879  -4.613  1.00  0.00           H  
HETATM  115  H51 UNL     1       3.281  -4.431  -3.769  1.00  0.00           H  
HETATM  116  H52 UNL     1       2.407  -3.426  -4.884  1.00  0.00           H  
HETATM  117  H53 UNL     1       6.467  -1.666  -6.654  1.00  0.00           H  
HETATM  118  H54 UNL     1       5.432  -1.255   3.671  1.00  0.00           H  
HETATM  119  H55 UNL     1       5.320  -2.761   4.613  1.00  0.00           H  
HETATM  120  H56 UNL     1       3.068  -2.415   5.252  1.00  0.00           H  
HETATM  121  H57 UNL     1       4.042  -0.977   5.645  1.00  0.00           H  
HETATM  122  H58 UNL     1       2.142  -1.187   3.231  1.00  0.00           H  
HETATM  123  H59 UNL     1       3.152   0.212   3.631  1.00  0.00           H  
HETATM  124  H60 UNL     1       1.064  -0.993   5.493  1.00  0.00           H  
HETATM  125  H61 UNL     1       2.091   0.468   5.820  1.00  0.00           H  
HETATM  126  H62 UNL     1       0.290   2.545   5.414  1.00  0.00           H  
HETATM  127  H63 UNL     1      -0.788   1.204   5.897  1.00  0.00           H  
HETATM  128  H64 UNL     1      -0.825   2.573   3.100  1.00  0.00           H  
HETATM  129  H65 UNL     1      -1.941   0.566   2.711  1.00  0.00           H  
HETATM  130  H66 UNL     1      -3.171  -0.349   4.642  1.00  0.00           H  
HETATM  131  H67 UNL     1      -4.290   1.539   4.292  1.00  0.00           H  
HETATM  132  H68 UNL     1      -4.141   1.468   2.527  1.00  0.00           H  
HETATM  133  H69 UNL     1      -2.842   3.538   2.476  1.00  0.00           H  
HETATM  134  H70 UNL     1      -4.363   4.858   3.159  1.00  0.00           H  
HETATM  135  H71 UNL     1      -2.685   3.193   5.477  1.00  0.00           H  
HETATM  136  H72 UNL     1      -2.136   5.496   4.756  1.00  0.00           H  
HETATM  137  H73 UNL     1       0.272   3.986   3.626  1.00  0.00           H  
HETATM  138  H74 UNL     1       0.070   6.700   2.949  1.00  0.00           H  
HETATM  139  H75 UNL     1      -1.036   7.478   4.537  1.00  0.00           H  
HETATM  140  H76 UNL     1       2.169   7.172   3.943  1.00  0.00           H  
HETATM  141  H77 UNL     1       2.064   5.829   5.113  1.00  0.00           H  
HETATM  142  H78 UNL     1       3.514   5.314   3.248  1.00  0.00           H  
HETATM  143  H79 UNL     1       2.160   4.203   3.116  1.00  0.00           H  
HETATM  144  H80 UNL     1       2.557   6.728   1.494  1.00  0.00           H  
HETATM  145  H81 UNL     1       1.065   5.787   1.387  1.00  0.00           H  
HETATM  146  H82 UNL     1       2.553   5.071  -0.330  1.00  0.00           H  
HETATM  147  H83 UNL     1       3.843   4.626   0.839  1.00  0.00           H  
HETATM  148  H84 UNL     1       1.137   3.458   1.355  1.00  0.00           H  
HETATM  149  H85 UNL     1       2.845   2.773   1.587  1.00  0.00           H  
HETATM  150  H86 UNL     1       2.075   2.745  -0.007  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   10   82
CONECT   10   11   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  102  103
CONECT   21   22  104  105
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  106  107
CONECT   26   27   39  108
CONECT   27   28  109  110
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  111
CONECT   32   33
CONECT   33   34  112  113
CONECT   34   35   36  114
CONECT   35  115  116
CONECT   36   37   37   38
CONECT   38  117
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47   47   48
CONECT   48   49  126  127
CONECT   49   50   55  128
CONECT   50   51   52  129
CONECT   51  130
CONECT   52   53  131  132
CONECT   53   54   55  133
CONECT   54  134
CONECT   55   56  135
CONECT   56   57   57  136
CONECT   57   58  137
CONECT   58   59   60  138
CONECT   59  139
CONECT   60   61  140  141
CONECT   61   62  142  143
CONECT   62   63  144  145
CONECT   63   64  146  147
CONECT   64  148  149  150
END
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SMILES for HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)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 HMDB0283008 (PS(22:1(13Z)/6 keto-PGF1alpha))

InChI=1S/C48H86NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-46(54)60-35-40(36-61-64(58,59)62-37-43(49)48(56)57)63-47(55)30-26-25-28-39(51)33-42-41(44(52)34-45(42)53)32-31-38(50)27-23-6-4-2/h12-13,31-32,38,40-45,50,52-53H,3-11,14-30,33-37,49H2,1-2H3,(H,56,57)(H,58,59)/b13-12-,32-31+/t38-,40+,41+,42+,43-,44+,45-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(13Z)-docos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoateGenerator
Chemical FormulaC48H86NO14P
Average Molecular Weight932.183
Monoisotopic Molecular Weight931.578593451
IUPAC Name(2S)-2-amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(13Z)-docos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(13Z)-docos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)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/C48H86NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-46(54)60-35-40(36-61-64(58,59)62-37-43(49)48(56)57)63-47(55)30-26-25-28-39(51)33-42-41(44(52)34-45(42)53)32-31-38(50)27-23-6-4-2/h12-13,31-32,38,40-45,50,52-53H,3-11,14-30,33-37,49H2,1-2H3,(H,56,57)(H,58,59)/b13-12-,32-31+/t38-,40+,41+,42+,43-,44+,45-/m0/s1
InChI KeyMYBJIPYPUSGQGS-WVRLTYJTSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Biological role
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
logP2.9ALOGPS
logP7.34ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area249.44 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity248.47 m³·mol⁻¹ChemAxon
Polarizability106.47 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]+309.26432859911
AllCCS[M+H-H2O]+309.52532859911
AllCCS[M+Na]+308.90732859911
AllCCS[M+NH4]+308.99132859911
AllCCS[M-H]-300.71632859911
AllCCS[M+Na-2H]-306.70932859911
AllCCS[M+HCOO]-313.27832859911
DeepCCS[M+H]+301.69630932474
DeepCCS[M-H]-299.97330932474
DeepCCS[M-2H]-334.00430932474
DeepCCS[M+Na]+308.02530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-001i-0000000109-7d2e1bb36dc5ef2924242021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-000t-0001141916-c65adab0f3fb13cfabd52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-0002-0001141911-4e3a26d0d9f4b758e6d92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-0ue2-0000000999-84dddb3ccc1ce751a2cc2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-0ue8-0900000999-ae4e2a352357253ae2682021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-0ue8-0900000999-ae4e2a352357253ae2682021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 10V, Positive-QTOFsplash10-0uxr-0000000169-dd25e2bbfa798dfe2fd12021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 20V, Positive-QTOFsplash10-0udi-0000000029-99dd16528c277abdfb9f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 40V, Positive-QTOFsplash10-0a4i-0090000331-d9cbb8cce22ee09f952e2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 10V, Negative-QTOFsplash10-001i-0000000009-c9d36a7019a6a083f38d2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 20V, Negative-QTOFsplash10-001i-0000000019-dfcc879bad1cd406033e2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:1(13Z)/6 keto-PGF1alpha) 40V, Negative-QTOFsplash10-05uf-0109550064-a80b2c85c966cabd398f2021-10-19Wishart 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 ]