Mrv0541 02231222592D          

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M  END
> <DATABASE_ID>
BMDB0008917

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39)35-44-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h30,33,37H,3-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b33-30-/t37-/m1/s1

> <INCHI_KEY>
VMKHWVDXCBTNNQ-APMJBGCSSA-N

> <FORMULA>
C38H76NO7P

> <MOLECULAR_WEIGHT>
689.9863

> <EXACT_MASS>
689.535940303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.32386027440755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
11.288258663558816

> <ALOGPS_LOGS>
-6.97

> <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>
195.9434

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008917

> <GENERIC_NAME>
PE(15:0/P-18:0)

$$$$