Mrv0541 10021414582D          

 32 32  0  0  1  0            999 V2000
    5.0012   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7196   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0051   13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7196   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4962

> <DATABASE_NAME>
t3db

> <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-LUIGAKQRSA-N

> <FORMULA>
C24H47NO7

> <MOLECULAR_WEIGHT>
461.6325

> <EXACT_MASS>
461.335252863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.22753435018922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,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>
145.63

> <JCHEM_REFRACTIVITY>
124.30529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4962

> <NAME>
Galactosylsphingosine

> <CAS>
2238-90-6

> <SYNONYMS>
(E)-DL-erythro-b-D-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside; (E)-DL-erythro-beta-delta-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside; 2-Amino-3-hydroxy-4-octadecenyl Galactopyranoside; Erythro-Psychosine; Psychosine; Sphingosine galactoside; [R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-D-Galactopyranoside; [R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-delta-Galactopyranoside

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$