U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C40H77NO9
Molecular Weight 716.0407
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 1-O-.BETA.-GLUCOPYRANOSYL-(2S,3R,8Z)-2-N-((2'R)-HYDROXYPALMITOYL)-8-SPHINGENINE

SMILES

CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCC\C=C/CCCCCCCCC

InChI

InChIKey=NJXYDZDDOCQODQ-FCAPPQLESA-N
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,32-38,40,42-47H,3-18,21-31H2,1-2H3,(H,41,48)/b20-19-/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

HIDE SMILES / InChI

Molecular Formula C40H77NO9
Molecular Weight 716.0407
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
J89NGX3TRN
Record Status Validated (UNII)
Record Version