Mrv0541 02241222542D          

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   32.2776   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   32.9921   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB01105

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1

> <INCHI_KEY>
CIMNZQFRNXDRER-HIERITDVSA-N

> <FORMULA>
C40H81NO4

> <MOLECULAR_WEIGHT>
640.0754

> <EXACT_MASS>
639.616560085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.46519304333704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
12.663877723333336

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.4413560488785

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738879

> <JCHEM_PKA_STRONGEST_BASIC>
0.02944992997796647

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
193.7806

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01105

> <GENERIC_NAME>
Cer 18:0;3/22:0;0

> <SYNONYMS>
N-(Docosanoyl)-4-hydroxysphinganine; N-(Docosanoyl)-4R-hydroxysphinganine; N-(Docosanoyl)-phytoceramide; N-Behenoyl-4-hydroxysphinganine; N-Behenoylphytoceramide; N-Behenoylphytosphingosine; N-Docosanoylphytoceramide; N-Docosanoylphytosphingosine; PHC-b 18:0/22:0

$$$$