Mrv0541 05041404292D          

 66 66  0  0  1  0            999 V2000
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.5827    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1538    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.7248    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.5814    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5801    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   31.4367    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4367    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000140

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1

> <INCHI_KEY>
POQRWMRXUOPCLD-HIIAJUEOSA-N

> <FORMULA>
C48H93NO8

> <MOLECULAR_WEIGHT>
812.2539

> <EXACT_MASS>
811.690118957

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
104.47359298939898

> <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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracosanimidic acid

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
13.470672945000004

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.206140657708007

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.457631603104341

> <JCHEM_PKA_STRONGEST_BASIC>
2.7310086710505272

> <JCHEM_POLAR_SURFACE_AREA>
152.2

> <JCHEM_REFRACTIVITY>
235.51870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosylceramide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000140

> <GENERIC_NAME>
Glucosylceramide

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

$$$$