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	LMSP05019AAN
Common Name	GlcCer(d14:0/17:2(9Z,12Z))
Systematic Name	N-(9Z,12Z-heptadecadienoyl)-1-β-glucosyl-tetradecasphinganine
Synonyms	-
Exact Mass	655.5023 (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	C37H69NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	JVKMRYNLCBINCA-FQVAFGBDSA-N
InChI	InChI=1S/C37H69NO8/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(41)38-30(31(40 )26-24-22-20-18-12-10-8-6-4-2)29-45-37-36(44)35(43)34(42)32(28-39)46-37/h9,11,14 -15,30-32,34-37,39-40,42-44H,3-8,10,12-13,16-29H2,1-2H3,(H,38,41)/b11-9-,15-14-/ t30-,31+,32+,34+,35?,36?,37+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCC/C=C\C/C=C\CCCC)=O)[C@] ([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)