Mrv0541 02241201172D          

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M  END
> <DATABASE_ID>
BMDB0010714

> <DATABASE_NAME>
bmdb

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

> <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-XJPHKABUSA-N

> <FORMULA>
C42H79NO8

> <MOLECULAR_WEIGHT>
726.0786

> <EXACT_MASS>
725.580568509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
90.6965051450228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-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-enamide

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
9.621735171333334

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.018387268258362

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181766638738331

> <JCHEM_PKA_STRONGEST_BASIC>
0.01939833894412224

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
208.50760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-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-enamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010714

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

$$$$