Glucosylsphingosine.mol
  Mrv1652305231918352D          

 32 32  0  0  0  0            999 V2000
    1.0717   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 22 30  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000596

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21-,22+,23-,24?/m1/s1

> <INCHI_KEY>
HHJTWTPUPVQKNA-KEVGHMQTSA-N

> <FORMULA>
C24H47NO7

> <MOLECULAR_WEIGHT>
461.6325

> <EXACT_MASS>
461.335252863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.152538794317195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.795744402999998

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.16092564682734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20649866259466

> <JCHEM_PKA_STRONGEST_BASIC>
9.12180575925232

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
124.3053

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucopsychosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000596

> <GENERIC_NAME>
Glucosylsphingosine

> <SYNONYMS>
(R-(R*,S*-(E)))-beta-D-Glucopyranoside 2-amino-3-hydroxy-4-octadecenyl; (R-(R*,S*-(E)))-beta-delta-Glucopyranoside 2-amino-3-hydroxy-4-octadecenyl; D-Glucosyl-N-acylsphingosine; delta-Glucosyl-N-acylsphingosine; Glucopsychosine; Glucosyl psychosine; Glucosyl sphingosine; Glucosylsphingosine; Sphingosyl beta-glucoside

$$$$