Mrv0541 02251205532D          

 58 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB027860

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OCC(NC(=O)CCCCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/t37?,38?,39-,41+,42+,43-,44-/m1/s1

> <INCHI_KEY>
DFELABABMXOKTD-YPFHOHCESA-N

> <FORMULA>
C44H85NO8

> <MOLECULAR_WEIGHT>
756.1476

> <EXACT_MASS>
755.627518701

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
97.0633095812208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
10.872794158000001

> <ALOGPS_LOGS>
-6.20

> <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>
216.59300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027860

> <GENERIC_NAME>
Galactosylceramide (d18:1/20:0)

$$$$