Mrv1652309122118222D          

 58 58  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0269483

> <DATABASE_NAME>
hmdb

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

> <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/h5,7,9-10,12-13,29-30,36-42,45-49H,3-4,6,8,11,14-28,31-35H2,1-2H3,(H,52,53)/b7-5-,10-9-,13-12-,30-29+/t36-,37-,38+,39+,40+,41-,42+/m0/s1

> <INCHI_KEY>
HIIFXGYVJKKAHJ-QVOWSIIMSA-N

> <FORMULA>
C44H77O13P

> <MOLECULAR_WEIGHT>
845.061

> <EXACT_MASS>
844.510179537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8393704443481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
7.456817175666668

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.587212024335265

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890905794139317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264435397600399

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
230.1312000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0269483

> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/PGF1alpha)

$$$$