Mrv0541 02241201542D          

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M  END
> <DATABASE_ID>
FDB028441

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO3/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/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1

> <INCHI_KEY>
NWERZHCPHDHUMO-WZYYJWNZSA-N

> <FORMULA>
C44H89NO3

> <MOLECULAR_WEIGHT>
680.1824

> <EXACT_MASS>
679.684245719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
95.1569415799255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
15.517055990333331

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.033682907246806226

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
210.8231

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C26DH cer

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028441

> <GENERIC_NAME>
Cer(d18:0/26:0)

$$$$