Mrv1572004261612222D          

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M  END
> <DATABASE_ID>
CHEM038280

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14+,18-17+/t37-/m1/s1

> <INCHI_KEY>
RAMNOXDFBNFSFC-WEMPVRTBSA-N

> <FORMULA>
C39H74NO8P

> <MOLECULAR_WEIGHT>
715.994

> <EXACT_MASS>
715.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.60220683436151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
10.616209375803422

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
202.43910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$