Mrv1572004271600122D          

 58 57  0  0  1  0            999 V2000
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   -9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4322    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040805

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H68NO10P/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/h10-13,16-17,34-35H,3-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10+,13-11+,17-16+/t34-,35+/m1/s1

> <INCHI_KEY>
JXRPVADGPKQFIA-QFSZWKDASA-N

> <FORMULA>
C38H68NO10P

> <MOLECULAR_WEIGHT>
729.933

> <EXACT_MASS>
729.458084392

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.0002130069179

> <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-[(9E)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
8.407741795565938

> <ALOGPS_LOGS>
-6.75

> <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>
200.18360000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:1(9Z)/18:2(9Z,12Z))

$$$$