Mrv0541 02241201172D          

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M  END
> <DATABASE_ID>
BMDB0010702

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1

> <INCHI_KEY>
QDXTYNOQCQVNET-NUKVNZTCSA-N

> <FORMULA>
C38H76NO6P

> <MOLECULAR_WEIGHT>
673.9869

> <EXACT_MASS>
673.541025681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.32214202746314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
12.358239552148708

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.53576421657912

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.528373897312878

> <JCHEM_PKA_STRONGEST_BASIC>
0.0006800844954926166

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
195.05259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20 CerP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010702

> <GENERIC_NAME>
CerP(d18:1/20:0)

$$$$