Mrv1572004261619362D          

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M  END
> <DATABASE_ID>
CHEM040158

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14+,34-31+/t38-/m1/s1

> <INCHI_KEY>
NHHCZYWVBRHSSB-LOJVANBESA-N

> <FORMULA>
C39H76NO7P

> <MOLECULAR_WEIGHT>
702.011

> <EXACT_MASS>
701.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.42502211817727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
11.370905673449899

> <ALOGPS_LOGS>
-6.95

> <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>
117.31000000000003

> <JCHEM_REFRACTIVITY>
201.66100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:0/16:1(9Z))

$$$$