Mrv1572004261618582D          

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M  END
> <DATABASE_ID>
CHEM039927

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17+,31-29-/t35?,36?,37-,39+,40+,41-,42-/m1/s1

> <INCHI_KEY>
MVGFIPNJBNBHNC-IIURBKIKSA-N

> <FORMULA>
C42H79NO8

> <MOLECULAR_WEIGHT>
726.093

> <EXACT_MASS>
725.580568508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.76584457420121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-9-enimidic acid

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
10.441339298333336

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206133927173198

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.822421323369484

> <JCHEM_PKA_STRONGEST_BASIC>
2.7305035945100613

> <JCHEM_POLAR_SURFACE_AREA>
152.2

> <JCHEM_REFRACTIVITY>
209.02930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactosylceramide (d18:1/18:1(9Z))

$$$$