Mrv0541 02241204032D          

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M  END
> <DATABASE_ID>
BMDB0012430

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,23,25,36-37H,3-9,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m1/s1

> <INCHI_KEY>
GHAIZGVIVLPOCT-PFJWXCNISA-N

> <FORMULA>
C40H68NO10P

> <MOLECULAR_WEIGHT>
753.9424

> <EXACT_MASS>
753.458083913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
85.39184325740021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
8.573035812232712

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655375

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468033999178458

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
211.6188000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012430

> <GENERIC_NAME>
PS(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

$$$$