Mrv0541 02231220172D          

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M  END
> <DATABASE_ID>
BMDB0004969

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1

> <INCHI_KEY>
IYCYEZLMOLRFAN-IUGLYQEMSA-N

> <FORMULA>
C36H69NO8

> <MOLECULAR_WEIGHT>
643.935

> <EXACT_MASS>
643.502318189

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
79.8010416121291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
7.316244838000002

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
179.78500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]dodecanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004969

> <GENERIC_NAME>
Glucosylceramide (d18:1/12:0)

> <SYNONYMS>
1-O-b-D-glucopyranosyl-Ceramide; 1-O-beta-delta-glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide

$$$$