In-Silico Structure Database (LMISSD)

Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMISSP0508AA07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1174.806668
Formula
C62H114N2O18
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GlcNAcbeta1-4Manbeta1-4Glc- (Arthro series) [SP0508]

String Representations

InChiKey (Click to copy)
FTTSKPNEBSLOLQ-XOVUVBPHSA-N
InChi (Click to copy)
InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52+,53+,54+,55+,56?,57?,58+,59+,60-,61+,62-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO

References

Other Databases

PubChem CID
44261954