Mrv0541 02251208262D          

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M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
CHEM041260

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,37-38,42H,6-16,18,20-36H2,1-5H3,(H-,40,43,44,45)/b19-17-/t37-,38+/m0/s1

> <INCHI_KEY>
CGVOQSQIYSUXAT-PPLFXBRHSA-N

> <FORMULA>
C39H79N2O6P

> <MOLECULAR_WEIGHT>
703.0281

> <EXACT_MASS>
702.567574782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.13376244728522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-2-[(9Z)-hexadec-9-enamido]-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
7.908076327990751

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.708875736349711

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8712283591103276

> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409172386533

> <JCHEM_POLAR_SURFACE_AREA>
107.91999999999999

> <JCHEM_REFRACTIVITY>
214.09590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-2-[(9Z)-hexadec-9-enamido]-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d18:0/16:1(9Z))

$$$$