Mrv1652309122110542D          

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M  END
> <DATABASE_ID>
HMDB0264915

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(47)52-34-37(35-53-55(49,50)51)54-43(48)30-26-22-21-24-28-38-39(41(46)33-40(38)45)32-31-36(44)27-23-6-4-2/h9-10,12-13,31-32,36-39,41,44,46H,3-8,11,14-30,33-35H2,1-2H3,(H2,49,50,51)/b10-9-,13-12-,32-31+/t36-,37+,38+,39+,41+/m0/s1

> <INCHI_KEY>
ISWUALXLRMGNLI-ABGUCPJFSA-N

> <FORMULA>
C43H75O11P

> <MOLECULAR_WEIGHT>
799.036

> <EXACT_MASS>
798.504700233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.92794085680636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
10.264568113333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234651810477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317900176832838

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626808467002792

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
220.44390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0264915

> <GENERIC_NAME>
PA(20:2(11Z,14Z)/PGE1)

$$$$