Mrv1572004271600112D          

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M  END
> <DATABASE_ID>
CHEM040797

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,36-37H,3-10,12,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11+,17-16+,20-19+,26-24+/t36-,37+/m1/s1

> <INCHI_KEY>
WVTMWTSFRLILBN-XNAHTZGSSA-N

> <FORMULA>
C40H70NO10P

> <MOLECULAR_WEIGHT>
755.971

> <EXACT_MASS>
755.473734456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65696890769426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
8.934957468899377

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
210.50220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:0/20:4(5Z,8Z,11Z,14Z))

$$$$