Mrv1652309132103122D          

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M  END
> <DATABASE_ID>
HMDB0274296

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O16P2/c1-4-6-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-17-22-39(45)55-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)28-51-38(44)21-16-10-8-7-9-14-18-30(3)5-2/h11,15,23-24,30-37,40-43H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11+,24-23+/t30?,31-,32-,33+,34+,35+,36-,37+/m0/s1

> <INCHI_KEY>
VCEHLDCPCFQNEQ-FWMYIPTOSA-N

> <FORMULA>
C39H72O16P2

> <MOLECULAR_WEIGHT>
858.937

> <EXACT_MASS>
858.429560234

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.36099613874231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-[(10-methyldodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
5.676701564

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040299727522131

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3552389846587816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6267664507891952

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
215.71350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-[(10-methyldodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0274296

> <GENERIC_NAME>
PGP(a-13:0/PGF2alpha)

$$$$