Mrv0541 02231220152D          

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M  END
> <DATABASE_ID>
FDB023542

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1

> <INCHI_KEY>
CJROVRTUSFQVMR-GVOPMEMSSA-N

> <FORMULA>
C44H87NO3

> <MOLECULAR_WEIGHT>
678.1665

> <EXACT_MASS>
677.668595655

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
94.60371862643436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
15.311041793666666

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526466391

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619749059447084

> <JCHEM_PKA_STRONGEST_BASIC>
0.019866689033367968

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
211.78569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C26 cer

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023542

> <GENERIC_NAME>
Ceramide (d18:1/26:0)

$$$$