Mrv0541 02241201312D          

 51 50  0  0  1  0            999 V2000
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   25.2753   -3.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7825   -4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4801   -4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011349

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,36-33-/t40-/m1/s1

> <INCHI_KEY>
NRDJGXANLABPHN-YKKPZWMYSA-N

> <FORMULA>
C41H78NO7P

> <MOLECULAR_WEIGHT>
728.0343

> <EXACT_MASS>
727.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.59001676833341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.89812134678323

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
211.97960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011349

> <GENERIC_NAME>
PE(P-16:0/20:2(11Z,14Z))

$$$$