In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP05019AAF
Common Name	GlcCer(d14:0/14:1(9Z))
Systematic Name	N-(9Z-tetradecenoyl)-1-β-glucosyl-tetradecasphinganine
Synonyms	-
Exact Mass	615.4710 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C34H65NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HQFYJOLHCGYHKS-KAKFHZMBSA-N
InChI	InChI=1S/C34H65NO8/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(38)35-27(28(37)23-21-19 -17-15-12-10-8-6-4-2)26-42-34-33(41)32(40)31(39)29(25-36)43-34/h9,11,27-29,31-34 ,36-37,39-41H,3-8,10,12-26H2,1-2H3,(H,35,38)/b11-9-/t27-,28+,29+,31+,32?,33?,34+ /m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCC/C=C\CCCC)=O)[C@]([H])( O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)