Mrv1652304202019552D          

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M  END
> <DATABASE_ID>
BMDB0004953

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1

> <INCHI_KEY>
VJSBNBBOSZJDKB-KPEYJIHVSA-N

> <FORMULA>
C42H81NO3

> <MOLECULAR_WEIGHT>
648.0974

> <EXACT_MASS>
647.621645463

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.77810552952155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
14.059982807000004

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489347908069546

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
203.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(15Z-tetracosenoyl)-ceramide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004953

> <GENERIC_NAME>
Ceramide (d18:1/24:1(15Z))

> <SYNONYMS>
(2S,3R,4E)-2-acylamino-1,3-octadec-4-enediol; (2S,3R,4E)-2-acylaminooctadec-4-ene-1,3-diol; Cer; Cer(d18:1/24:1; Ceramide; N-Acylsphingosine; N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-octadecanamide

$$$$