Mrv1652306041822512D          

 32 32  0  0  1  0            999 V2000
   12.7132  -21.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9939  -21.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7132  -22.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4232  -21.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2792  -21.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9939  -22.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4232  -22.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1431  -21.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2792  -22.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5738  -21.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939  -23.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8494  -21.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5738  -22.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5679  -21.6137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8419  -20.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789  -21.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755  -22.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9928  -21.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7036  -21.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175  -21.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1284  -21.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8422  -21.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5531  -21.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2716  -21.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593  -21.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4231  -22.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7147  -22.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0009  -22.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1403  -22.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8486  -22.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802  -22.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5664  -22.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6  9  1  0  0  0  0
 10 25  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 18 19  1  0  0  0  0
 28 27  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000648

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[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+/m0/s1

> <INCHI_KEY>
HHJTWTPUPVQKNA-PIIMIWFASA-N

> <FORMULA>
C24H47NO7

> <MOLECULAR_WEIGHT>
461.64

> <EXACT_MASS>
461.335252857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48377702857766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000648

> <GENERIC_NAME>
Galactosylsphingosine

> <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; Galactosylsphingosine; 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

$$$$