Mrv0541 02231223582D          

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M  END
> <DATABASE_ID>
BMDB0009774

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,37,40,44H,3-16,18,20-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,40-37-/t44-/m1/s1

> <INCHI_KEY>
IRQYAOIWNUYCOT-NAPHWOKNSA-N

> <FORMULA>
C45H88NO7P

> <MOLECULAR_WEIGHT>
786.1565

> <EXACT_MASS>
785.629840687

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
100.39288137697766

> <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-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
14.038317661892139

> <ALOGPS_LOGS>
-7.28

> <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>
229.26700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009774

> <GENERIC_NAME>
PE(24:1(15Z)/P-16:0)

$$$$