Mrv0541 02231222572D          

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M  END
> <DATABASE_ID>
BMDB0008885

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b12-10-,15-13-,32-29-/t36-/m1/s1

> <INCHI_KEY>
XAXUTKKCQMYMCO-WTTKYJQQSA-N

> <FORMULA>
C37H70NO7P

> <MOLECULAR_WEIGHT>
671.928

> <EXACT_MASS>
671.488990111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87135481663975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
10.119846685225514

> <ALOGPS_LOGS>
-6.74

> <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>
193.57559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008885

> <GENERIC_NAME>
PE(14:1(9Z)/P-18:1(11Z))

$$$$