Mrv1572004271600112D          

 56 55  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM040794

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34-35H,3-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b13-11+,17-16+/t34-,35+/m1/s1

> <INCHI_KEY>
QPLGPOYWQGNODB-TVFHTJSCSA-N

> <FORMULA>
C38H70NO10P

> <MOLECULAR_WEIGHT>
731.949

> <EXACT_MASS>
731.473734456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.82284459498408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
8.769663452232605

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
199.06700000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:0/18:2(9Z,12Z))

$$$$