Mrv0541 02231223172D          

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M  END
> <DATABASE_ID>
BMDB0009180

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)45-36-38(37-47-48(42,43)46-35-33-40)44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,31,34,38H,3-4,6,8-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b7-5-,13-11-,19-17-,34-31-/t38-/m1/s1

> <INCHI_KEY>
NRGDDFZHGDUGNW-PUYTUHGOSA-N

> <FORMULA>
C39H72NO7P

> <MOLECULAR_WEIGHT>
697.9652

> <EXACT_MASS>
697.504640175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.96948353878815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
10.647062358558847

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
203.8942

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009180

> <GENERIC_NAME>
PE(18:3(9Z,12Z,15Z)/P-16:0)

$$$$