Mrv1652309122114482D          

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M  END
> <DATABASE_ID>
HMDB0267409

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H63O11P/c1-4-5-12-18-28(36)22-23-31-30(32(37)24-33(31)38)19-14-10-11-16-21-35(40)46-29(26-45-47(41,42)43)25-44-34(39)20-15-9-7-6-8-13-17-27(2)3/h22-23,27-32,36-37H,4-21,24-26H2,1-3H3,(H2,41,42,43)/b23-22+/t28-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
IXGRQGPPUYWLBG-UEHYGMKUSA-N

> <FORMULA>
C35H63O11P

> <MOLECULAR_WEIGHT>
690.852

> <EXACT_MASS>
690.410799847

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.43162239798941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
7.274312537999999

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234647998323

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317934178120745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.597922952506004

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
181.3503

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(10-methylundecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0267409

> <GENERIC_NAME>
PA(i-12:0/PGD1)

$$$$