Mrv0541 02231223082D          

 51 50  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0009050

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO7P/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/h13-16,33,36,40H,3-12,17-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,16-14-,36-33-/t40-/m1/s1

> <INCHI_KEY>
BIYXBOGKCFGRKR-NZWMGPRYSA-N

> <FORMULA>
C41H78NO7P

> <MOLECULAR_WEIGHT>
728.0343

> <EXACT_MASS>
727.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
90.37270137079804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.898121345225487

> <ALOGPS_LOGS>
-7.04

> <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>
211.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009050

> <GENERIC_NAME>
PE(18:1(11Z)/P-18:1(11Z))

$$$$