Mrv0541 02241203382D          

 52 51  0  0  1  0            999 V2000
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  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  4 37  1  0  0  0  0
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  6  8  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END
> <DATABASE_ID>
NP0091904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1

> <INCHI_KEY>
UGRZESKDAPEULH-ACEXITHZSA-N

> <FORMULA>
C43H89N2O6P

> <MOLECULAR_WEIGHT>
761.1503

> <EXACT_MASS>
760.645825102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.37652800450223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
10.048272644638768

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304677696

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.871228359113159

> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409191235433

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
231.38330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20DH sphingomyelin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0091904

> <GENERIC_NAME>
SM(d18:0/20:0)

$$$$