Mrv1652304202019562D          

 59 59  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0004976

> <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)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1

> <INCHI_KEY>
LVROXDRMMJVBGH-WLPLOMEJSA-N

> <FORMULA>
C50H95NO8

> <MOLECULAR_WEIGHT>
838.2912

> <EXACT_MASS>
837.705769021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
108.20660819174704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17Z)-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]hexacos-17-enamide

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
13.178284491333336

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374329472

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489165328949444

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
245.31560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17Z)-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]hexacos-17-enamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004976

> <GENERIC_NAME>
Glucosylceramide (d18:1/26:1(17Z))

> <SYNONYMS>
1-O-b-D-glucopyranosyl-Ceramide; 1-O-beta-delta-glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; Glc-beta1->1'Cer(d18:1/26:1; GlcCeramide; Glucocerebroside; Glucosylceramide

$$$$