Mrv0541 02231223202D          

 51 50  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0009216

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1

> <INCHI_KEY>
OTJLEFPWTYBLNF-DMJZECDSSA-N

> <FORMULA>
C41H72NO7P

> <MOLECULAR_WEIGHT>
721.9866

> <EXACT_MASS>
721.504640175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17313251236143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
10.812356375225528

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868821886734886

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
215.32940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009216

> <GENERIC_NAME>
PE(18:4(6Z,9Z,12Z,15Z)/P-18:1(9Z))

$$$$