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Showing metabocard for PGP(TXB2/a-25:0) (HMDB0274720)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 02:05:41 UTC
Update Date2022-11-30 19:59:53 UTC
HMDB IDHMDB0274720
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(TXB2/a-25:0)
DescriptionPGP(TXB2/a-25:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(TXB2/a-25:0), in particular, consists of one chain of one Thromboxane B2 at the C-1 position and one chain of 22-methyltetracosanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0274720 (PGP(TXB2/a-25:0))


  Mrv1652309132104062D          

 70 70  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3033   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0274720 (PGP(TXB2/a-25:0))

HMDB0274720
     RDKit          3D
PGP(TXB2/a-25:0)
166166  0  0  0  0  0  0  0  0999 V2000
   -1.3687   -4.3614   -5.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -3.7729   -5.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -3.4130   -3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.8299   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -2.4287   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.3983   -1.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0957   -0.2776   -2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.9459   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.4281    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.0070    2.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1675   -2.0214    3.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -2.0569    4.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -2.2352    5.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.9047    4.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.0845    3.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1784    1.2760    3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0277    0.7357    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.4176    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    1.5352    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.9939   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.0468   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    3.0339   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0618    7.0487   -2.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3180   -2.8855    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -3.9276   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -4.9297    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -5.7259    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -6.7118    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -7.7164    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -8.6807    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -9.7545    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894  -10.6755   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -9.3795   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -8.5082   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -4.7749   -5.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -5.1615   -6.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6526   -4.5411   -5.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -2.7523   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0274720 (PGP(TXB2/a-25:0))


  Mrv1652309132104062D          

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M  END
> <DATABASE_ID>
HMDB0274720

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C51H96O17P2/c1-4-6-25-31-43(52)35-36-48-46(47(54)37-51(57)68-48)32-27-23-24-28-33-49(55)63-40-45(41-66-70(61,62)65-39-44(53)38-64-69(58,59)60)67-50(56)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-48,51-54,57H,4-22,24-26,28-34,37-41H2,1-3H3,(H,61,62)(H2,58,59,60)/b27-23-,36-35+/t42?,43-,44-,45+,46-,47-,48+,51?/m0/s1

> <INCHI_KEY>
TYIZVAWCKQTTTH-GUJOYTNESA-N

> <FORMULA>
C51H96O17P2

> <MOLECULAR_WEIGHT>
1043.26

> <EXACT_MASS>
1042.612275627

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
118.29658946056051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
11.323455868333333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206312605435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879946036979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
265.2699999999999

> <JCHEM_REFRACTIVITY>
271.6392

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0274720 (PGP(TXB2/a-25:0))

HMDB0274720
     RDKit          3D
PGP(TXB2/a-25:0)
166166  0  0  0  0  0  0  0  0999 V2000
   -1.3687   -4.3614   -5.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -3.7729   -5.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -3.4130   -3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -2.8299   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -2.4287   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.3983   -1.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0957   -0.2776   -2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.9459   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.4281    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.0070    2.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1675   -2.0214    3.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -2.0569    4.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -2.2352    5.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.9047    4.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.0845    3.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1784    1.2760    3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.4736    2.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0277    0.7357    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.4176    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    1.5352    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.9939   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.0468   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    3.0339   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    4.0575   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    3.9835   -3.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0354    6.1134   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    7.0487   -2.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8022    7.7695   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    6.8828   -0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    7.7684    0.8074 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7584    7.2314    2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    9.4192    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    7.5936    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    7.4603    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    7.2920    1.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4105    7.1657    3.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.0933    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    5.9984    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613    4.6714   -0.0798 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4090    3.4163    0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    4.9569   -1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    4.3377    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    6.2888   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    6.3753   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    7.2040   -3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    5.5033   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    5.7189   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    4.8486   -1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    5.1247   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469    4.2134    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2115    4.5166    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    4.3888    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    3.1813    3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.0604    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    1.1853    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.0872    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -0.8440    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.9152    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -2.8855    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -3.9276   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -4.9297    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -5.7259    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -6.7118    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -7.7164    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -8.6807    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -9.7545    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894  -10.6755   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -9.3795   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -8.5082   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -4.7749   -5.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -5.1615   -6.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.5692   -6.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -2.8289   -5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.5411   -5.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -2.7523   -3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -4.3478   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.8820   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -3.4634   -3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -3.3278   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.0174   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -1.7482   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.2428   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.2158    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -2.1664    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -0.1499    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -3.0109    4.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.4957    4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.3071    5.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -1.2741    5.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.3670    4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    1.0197    4.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -1.2336    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.4268    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.3917    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.8461    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5262    2.5314   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    5.7759   -4.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1839    1.4626    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    2.5121    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    1.7113    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    0.6644    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    0.6052   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.4460    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -1.2560    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -0.2334    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -1.4385   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934   -2.4568    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.3969    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -3.4087    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -4.4939   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -3.4324   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -5.6453   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -4.5081    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -6.3232    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -5.1000    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -7.2257    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.1885    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -7.0574   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -8.1106    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -9.1403    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -8.1320    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482  -10.4652    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633  -11.1499    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705  -11.4950   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690  -10.1765   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386  -10.3182   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -8.9234   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -8.8621   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -7.4439   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -8.5824   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END
Download

PDB for HMDB0274720 (PGP(TXB2/a-25:0))

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  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      10.669 -13.860   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       9.899 -12.526   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.439 -15.194   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       8.002  -9.240   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       6.462  -9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.542  -9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   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                                                            
CONECT   44   16   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END
Download

3D PDB for HMDB0274720 (PGP(TXB2/a-25:0))

COMPND    HMDB0274720
HETATM    1  C1  UNL     1      -1.369  -4.361  -5.783  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.152  -3.773  -5.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.374  -3.413  -3.680  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.900  -2.830  -3.138  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.830  -2.429  -1.692  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.228  -1.398  -1.486  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.096  -0.278  -2.281  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.289  -0.946  -0.049  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.545  -1.428   0.852  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.528  -1.007   2.306  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.167  -2.021   3.099  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.646  -2.057   4.375  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.494  -2.235   5.203  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.395  -0.905   4.887  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.943   0.085   3.933  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.178   1.276   3.911  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.933  -0.474   2.547  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.028   0.736   1.596  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.305   1.418   1.626  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.069   1.535   0.563  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.717   0.994  -0.745  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.559   2.047  -1.835  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.490   3.034  -1.434  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.239   4.057  -2.477  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.827   3.983  -3.585  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.376   5.104  -2.291  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.035   6.113  -3.183  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.062   7.049  -2.421  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.802   7.769  -1.325  1.00  0.00           C  
HETATM   30  O7  UNL     1       1.326   6.883  -0.385  1.00  0.00           O  
HETATM   31  P1  UNL     1       2.152   7.768   0.807  1.00  0.00           P  
HETATM   32  O8  UNL     1       1.758   7.231   2.168  1.00  0.00           O  
HETATM   33  O9  UNL     1       1.797   9.419   0.715  1.00  0.00           O  
HETATM   34  O10 UNL     1       3.839   7.594   0.593  1.00  0.00           O  
HETATM   35  C24 UNL     1       4.417   7.460   1.844  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.921   7.292   1.758  1.00  0.00           C  
HETATM   37  O11 UNL     1       6.410   7.166   3.052  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.286   6.093   0.904  1.00  0.00           C  
HETATM   39  O12 UNL     1       7.682   5.998   0.858  1.00  0.00           O  
HETATM   40  P2  UNL     1       8.161   4.671  -0.080  1.00  0.00           P  
HETATM   41  O13 UNL     1       7.409   3.416   0.304  1.00  0.00           O  
HETATM   42  O14 UNL     1       7.880   4.957  -1.723  1.00  0.00           O  
HETATM   43  O15 UNL     1       9.808   4.338   0.176  1.00  0.00           O  
HETATM   44  O16 UNL     1      -1.021   6.289  -1.958  1.00  0.00           O  
HETATM   45  C27 UNL     1      -2.329   6.375  -2.362  1.00  0.00           C  
HETATM   46  O17 UNL     1      -2.648   7.204  -3.243  1.00  0.00           O  
HETATM   47  C28 UNL     1      -3.393   5.503  -1.776  1.00  0.00           C  
HETATM   48  C29 UNL     1      -4.732   5.719  -2.398  1.00  0.00           C  
HETATM   49  C30 UNL     1      -5.797   4.849  -1.796  1.00  0.00           C  
HETATM   50  C31 UNL     1      -5.973   5.125  -0.323  1.00  0.00           C  
HETATM   51  C32 UNL     1      -7.047   4.213   0.295  1.00  0.00           C  
HETATM   52  C33 UNL     1      -7.211   4.517   1.747  1.00  0.00           C  
HETATM   53  C34 UNL     1      -6.074   4.389   2.640  1.00  0.00           C  
HETATM   54  C35 UNL     1      -5.436   3.181   3.127  1.00  0.00           C  
HETATM   55  C36 UNL     1      -5.002   2.060   2.279  1.00  0.00           C  
HETATM   56  C37 UNL     1      -6.129   1.185   1.843  1.00  0.00           C  
HETATM   57  C38 UNL     1      -5.735   0.087   0.890  1.00  0.00           C  
HETATM   58  C39 UNL     1      -4.698  -0.844   1.479  1.00  0.00           C  
HETATM   59  C40 UNL     1      -4.362  -1.915   0.466  1.00  0.00           C  
HETATM   60  C41 UNL     1      -3.318  -2.886   0.965  1.00  0.00           C  
HETATM   61  C42 UNL     1      -3.041  -3.928  -0.080  1.00  0.00           C  
HETATM   62  C43 UNL     1      -2.003  -4.930   0.305  1.00  0.00           C  
HETATM   63  C44 UNL     1      -2.312  -5.726   1.529  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.220  -6.712   1.856  1.00  0.00           C  
HETATM   65  C46 UNL     1      -1.005  -7.716   0.706  1.00  0.00           C  
HETATM   66  C47 UNL     1       0.069  -8.681   1.048  1.00  0.00           C  
HETATM   67  C48 UNL     1       0.389  -9.754   0.102  1.00  0.00           C  
HETATM   68  C49 UNL     1      -0.789 -10.675  -0.194  1.00  0.00           C  
HETATM   69  C50 UNL     1       0.993  -9.379  -1.207  1.00  0.00           C  
HETATM   70  C51 UNL     1       0.186  -8.508  -2.097  1.00  0.00           C  
HETATM   71  H1  UNL     1      -2.110  -4.775  -5.071  1.00  0.00           H  
HETATM   72  H2  UNL     1      -1.107  -5.161  -6.534  1.00  0.00           H  
HETATM   73  H3  UNL     1      -1.875  -3.569  -6.397  1.00  0.00           H  
HETATM   74  H4  UNL     1       0.131  -2.829  -5.699  1.00  0.00           H  
HETATM   75  H5  UNL     1       0.653  -4.541  -5.211  1.00  0.00           H  
HETATM   76  H6  UNL     1      -1.239  -2.752  -3.566  1.00  0.00           H  
HETATM   77  H7  UNL     1      -0.573  -4.348  -3.130  1.00  0.00           H  
HETATM   78  H8  UNL     1       1.088  -1.882  -3.721  1.00  0.00           H  
HETATM   79  H9  UNL     1       1.775  -3.463  -3.344  1.00  0.00           H  
HETATM   80  H10 UNL     1       0.707  -3.328  -1.056  1.00  0.00           H  
HETATM   81  H11 UNL     1       1.847  -2.017  -1.437  1.00  0.00           H  
HETATM   82  H12 UNL     1      -1.210  -1.748  -1.798  1.00  0.00           H  
HETATM   83  H13 UNL     1       1.085  -0.243  -2.354  1.00  0.00           H  
HETATM   84  H14 UNL     1      -1.027  -0.216   0.260  1.00  0.00           H  
HETATM   85  H15 UNL     1       1.276  -2.166   0.509  1.00  0.00           H  
HETATM   86  H16 UNL     1      -0.158  -0.150   2.437  1.00  0.00           H  
HETATM   87  H17 UNL     1       1.223  -3.011   4.497  1.00  0.00           H  
HETATM   88  H18 UNL     1      -1.135  -1.496   4.943  1.00  0.00           H  
HETATM   89  H19 UNL     1       0.788  -0.307   5.640  1.00  0.00           H  
HETATM   90  H20 UNL     1       2.257  -1.274   5.524  1.00  0.00           H  
HETATM   91  H21 UNL     1       2.996   0.367   4.196  1.00  0.00           H  
HETATM   92  H22 UNL     1       0.263   1.020   4.184  1.00  0.00           H  
HETATM   93  H23 UNL     1       2.681  -1.234   2.330  1.00  0.00           H  
HETATM   94  H24 UNL     1       1.203   1.427   1.999  1.00  0.00           H  
HETATM   95  H25 UNL     1       1.638   0.392   0.641  1.00  0.00           H  
HETATM   96  H26 UNL     1       3.645   1.846   2.560  1.00  0.00           H  
HETATM   97  H27 UNL     1       5.032   2.070   0.650  1.00  0.00           H  
HETATM   98  H28 UNL     1       4.631   0.392  -1.100  1.00  0.00           H  
HETATM   99  H29 UNL     1       2.917   0.243  -0.758  1.00  0.00           H  
HETATM  100  H30 UNL     1       4.508   2.595  -1.979  1.00  0.00           H  
HETATM  101  H31 UNL     1       3.294   1.517  -2.771  1.00  0.00           H  
HETATM  102  H32 UNL     1       2.797   3.500  -0.468  1.00  0.00           H  
HETATM  103  H33 UNL     1       1.526   2.531  -1.220  1.00  0.00           H  
HETATM  104  H34 UNL     1       0.475   5.776  -4.085  1.00  0.00           H  
HETATM  105  H35 UNL     1       1.899   6.704  -3.549  1.00  0.00           H  
HETATM  106  H36 UNL     1      -0.222   7.805  -3.189  1.00  0.00           H  
HETATM  107  H37 UNL     1       0.057   8.394  -0.796  1.00  0.00           H  
HETATM  108  H38 UNL     1       1.574   8.438  -1.710  1.00  0.00           H  
HETATM  109  H39 UNL     1       2.572   9.927   0.334  1.00  0.00           H  
HETATM  110  H40 UNL     1       4.192   8.404   2.407  1.00  0.00           H  
HETATM  111  H41 UNL     1       3.909   6.625   2.362  1.00  0.00           H  
HETATM  112  H42 UNL     1       6.330   8.201   1.297  1.00  0.00           H  
HETATM  113  H43 UNL     1       6.426   6.206   3.367  1.00  0.00           H  
HETATM  114  H44 UNL     1       5.926   5.197   1.457  1.00  0.00           H  
HETATM  115  H45 UNL     1       5.859   6.182  -0.114  1.00  0.00           H  
HETATM  116  H46 UNL     1       7.524   4.138  -2.189  1.00  0.00           H  
HETATM  117  H47 UNL     1       9.980   3.381  -0.082  1.00  0.00           H  
HETATM  118  H48 UNL     1      -3.355   5.559  -0.688  1.00  0.00           H  
HETATM  119  H49 UNL     1      -3.056   4.453  -2.032  1.00  0.00           H  
HETATM  120  H50 UNL     1      -4.669   5.482  -3.494  1.00  0.00           H  
HETATM  121  H51 UNL     1      -5.008   6.777  -2.335  1.00  0.00           H  
HETATM  122  H52 UNL     1      -6.781   5.088  -2.272  1.00  0.00           H  
HETATM  123  H53 UNL     1      -5.637   3.774  -2.001  1.00  0.00           H  
HETATM  124  H54 UNL     1      -5.026   4.963   0.220  1.00  0.00           H  
HETATM  125  H55 UNL     1      -6.265   6.180  -0.187  1.00  0.00           H  
HETATM  126  H56 UNL     1      -8.018   4.507  -0.198  1.00  0.00           H  
HETATM  127  H57 UNL     1      -6.846   3.201   0.029  1.00  0.00           H  
HETATM  128  H58 UNL     1      -7.726   5.527   1.823  1.00  0.00           H  
HETATM  129  H59 UNL     1      -8.039   3.823   2.102  1.00  0.00           H  
HETATM  130  H60 UNL     1      -5.196   5.081   2.247  1.00  0.00           H  
HETATM  131  H61 UNL     1      -6.359   5.066   3.564  1.00  0.00           H  
HETATM  132  H62 UNL     1      -6.103   2.777   3.986  1.00  0.00           H  
HETATM  133  H63 UNL     1      -4.539   3.527   3.769  1.00  0.00           H  
HETATM  134  H64 UNL     1      -4.184   1.463   2.774  1.00  0.00           H  
HETATM  135  H65 UNL     1      -4.476   2.512   1.377  1.00  0.00           H  
HETATM  136  H66 UNL     1      -7.007   1.711   1.546  1.00  0.00           H  
HETATM  137  H67 UNL     1      -6.476   0.664   2.830  1.00  0.00           H  
HETATM  138  H68 UNL     1      -5.345   0.605  -0.029  1.00  0.00           H  
HETATM  139  H69 UNL     1      -6.666  -0.446   0.611  1.00  0.00           H  
HETATM  140  H70 UNL     1      -5.101  -1.256   2.410  1.00  0.00           H  
HETATM  141  H71 UNL     1      -3.814  -0.233   1.745  1.00  0.00           H  
HETATM  142  H72 UNL     1      -3.997  -1.439  -0.466  1.00  0.00           H  
HETATM  143  H73 UNL     1      -5.293  -2.457   0.231  1.00  0.00           H  
HETATM  144  H74 UNL     1      -2.408  -2.397   1.327  1.00  0.00           H  
HETATM  145  H75 UNL     1      -3.777  -3.409   1.846  1.00  0.00           H  
HETATM  146  H76 UNL     1      -3.955  -4.494  -0.361  1.00  0.00           H  
HETATM  147  H77 UNL     1      -2.702  -3.432  -1.003  1.00  0.00           H  
HETATM  148  H78 UNL     1      -1.943  -5.645  -0.569  1.00  0.00           H  
HETATM  149  H79 UNL     1      -0.986  -4.508   0.419  1.00  0.00           H  
HETATM  150  H80 UNL     1      -3.250  -6.323   1.379  1.00  0.00           H  
HETATM  151  H81 UNL     1      -2.461  -5.100   2.423  1.00  0.00           H  
HETATM  152  H82 UNL     1      -1.446  -7.226   2.805  1.00  0.00           H  
HETATM  153  H83 UNL     1      -0.244  -6.189   1.949  1.00  0.00           H  
HETATM  154  H84 UNL     1      -0.605  -7.057  -0.120  1.00  0.00           H  
HETATM  155  H85 UNL     1      -1.955  -8.111   0.377  1.00  0.00           H  
HETATM  156  H86 UNL     1      -0.220  -9.140   2.042  1.00  0.00           H  
HETATM  157  H87 UNL     1       1.040  -8.132   1.277  1.00  0.00           H  
HETATM  158  H88 UNL     1       1.148 -10.465   0.587  1.00  0.00           H  
HETATM  159  H89 UNL     1      -1.163 -11.150   0.738  1.00  0.00           H  
HETATM  160  H90 UNL     1      -0.371 -11.495  -0.822  1.00  0.00           H  
HETATM  161  H91 UNL     1      -1.569 -10.177  -0.795  1.00  0.00           H  
HETATM  162  H92 UNL     1       1.239 -10.318  -1.770  1.00  0.00           H  
HETATM  163  H93 UNL     1       2.021  -8.923  -1.028  1.00  0.00           H  
HETATM  164  H94 UNL     1       0.336  -8.862  -3.161  1.00  0.00           H  
HETATM  165  H95 UNL     1       0.512  -7.444  -2.114  1.00  0.00           H  
HETATM  166  H96 UNL     1      -0.876  -8.582  -1.853  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    8   82
CONECT    7   83
CONECT    8    9    9   84
CONECT    9   10   85
CONECT   10   11   17   86
CONECT   11   12
CONECT   12   13   14   87
CONECT   13   88
CONECT   14   15   89   90
CONECT   15   16   17   91
CONECT   16   92
CONECT   17   18   93
CONECT   18   19   94   95
CONECT   19   20   20   96
CONECT   20   21   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24  102  103
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  104  105
CONECT   28   29   44  106
CONECT   29   30  107  108
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  109
CONECT   34   35
CONECT   35   36  110  111
CONECT   36   37   38  112
CONECT   37  113
CONECT   38   39  114  115
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  116
CONECT   43  117
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51   52  126  127
CONECT   52   53  128  129
CONECT   53   54  130  131
CONECT   54   55  132  133
CONECT   55   56  134  135
CONECT   56   57  136  137
CONECT   57   58  138  139
CONECT   58   59  140  141
CONECT   59   60  142  143
CONECT   60   61  144  145
CONECT   61   62  146  147
CONECT   62   63  148  149
CONECT   63   64  150  151
CONECT   64   65  152  153
CONECT   65   66  154  155
CONECT   66   67  156  157
CONECT   67   68   69  158
CONECT   68  159  160  161
CONECT   69   70  162  163
CONECT   70  164  165  166
END
Download

SMILES for HMDB0274720 (PGP(TXB2/a-25:0))

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
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INCHI for HMDB0274720 (PGP(TXB2/a-25:0))

InChI=1S/C51H96O17P2/c1-4-6-25-31-43(52)35-36-48-46(47(54)37-51(57)68-48)32-27-23-24-28-33-49(55)63-40-45(41-66-70(61,62)65-39-44(53)38-64-69(58,59)60)67-50(56)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-48,51-54,57H,4-22,24-26,28-34,37-41H2,1-3H3,(H,61,62)(H2,58,59,60)/b27-23-,36-35+/t42?,43-,44-,45+,46-,47-,48+,51?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S)-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonateGenerator
Chemical FormulaC51H96O17P2
Average Molecular Weight1043.26
Monoisotopic Molecular Weight1042.612275627
IUPAC Name[(2S)-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
Traditional Name(2S)-3-{[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C51H96O17P2/c1-4-6-25-31-43(52)35-36-48-46(47(54)37-51(57)68-48)32-27-23-24-28-33-49(55)63-40-45(41-66-70(61,62)65-39-44(53)38-64-69(58,59)60)67-50(56)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-42(3)5-2/h23,27,35-36,42-48,51-54,57H,4-22,24-26,28-34,37-41H2,1-3H3,(H,61,62)(H2,58,59,60)/b27-23-,36-35+/t42?,43-,44-,45+,46-,47-,48+,51?/m0/s1
InChI KeyTYIZVAWCKQTTTH-GUJOYTNESA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
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
logP6.46ALOGPS
logP11.32ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area265.27 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity271.64 m³·mol⁻¹ChemAxon
Polarizability118.3 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]+323.14232859911
AllCCS[M+H-H2O]+323.38432859911
AllCCS[M+Na]+322.81632859911
AllCCS[M+NH4]+322.89332859911
AllCCS[M-H]-312.67932859911
AllCCS[M+Na-2H]-318.74432859911
AllCCS[M+HCOO]-325.33832859911
DeepCCS[M+H]+313.78430932474
DeepCCS[M-H]-311.88930932474
DeepCCS[M-2H]-345.45630932474
DeepCCS[M+Na]+319.57830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 10V, Positive-QTOFsplash10-004l-9001100706-b41f95c7693595625d222021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 20V, Positive-QTOFsplash10-00b9-9400000415-a3dcf03a9981714321322021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 40V, Positive-QTOFsplash10-00b9-2100190000-d23321c667252633e5202021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 10V, Negative-QTOFsplash10-0006-9000000001-01dc16c80e25a6a3fabe2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 20V, Negative-QTOFsplash10-004i-9003000013-6f590df6b337ec75ce952021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(TXB2/a-25:0) 40V, Negative-QTOFsplash10-004i-9032001000-c959d0a927d04f6fc68f2021-10-19Wishart 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 ]