Mrv1652309122117352D          

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M  END
> <DATABASE_ID>
HMDB0268997

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(50)54-34-38(35-56-58(52,53)55-33-37(47)32-45)57-44(51)28-24-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h12-13,19,22,29-30,36-41,45-48H,3-11,14-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b13-12-,22-19-,30-29+/t36-,37-,38+,39+,40+,41-/m0/s1

> <INCHI_KEY>
WYFGUEYILUPOOK-GSOGPREGSA-N

> <FORMULA>
C44H77O13P

> <MOLECULAR_WEIGHT>
845.061

> <EXACT_MASS>
844.510179537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.55237985655808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
8.432954552

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.478289281986164

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909148815527415

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5975375031830321

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
227.9790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0268997

> <GENERIC_NAME>
PG(18:1(9Z)/PGD2)

$$$$