Mrv0541 02231223032D          

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M  END
> <DATABASE_ID>
BMDB0008982

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,32,36H,3-13,15,17-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b16-14-,32-29-/t36-/m1/s1

> <INCHI_KEY>
VNAHWIQCBOQKAJ-LSHIAAAISA-N

> <FORMULA>
C37H72NO7P

> <MOLECULAR_WEIGHT>
673.9438

> <EXACT_MASS>
673.504640175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
83.07822838406553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
10.481768341892165

> <ALOGPS_LOGS>
-6.84

> <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>
192.459

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008982

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

$$$$