Mrv0541 02241204012D          

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M  END
> <DATABASE_ID>
BMDB0012397

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/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>
XOQNXVJRHIRCSR-FWMDGENOSA-N

> <FORMULA>
C38H68NO10P

> <MOLECULAR_WEIGHT>
729.921

> <EXACT_MASS>
729.458083913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
83.86596729879996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-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>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
200.18360000000007

> <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)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012397

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

$$$$