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	LMSP05019IQD
Common Name	LacCer(d21:1(4E)/31:0)
Systematic Name	N-(hentriacontanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	1113.8994 (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	C64H123NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	YAQBLVVCQAORLZ-ACJVZQDJSA-N
InChI	InChI=1S/C64H123NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 32-34-36-38-40-42-44-46-48-56(69)65-52(53(68)47-45-43-41-39-37-35-33-20-18-16-14 -12-10-8-6-4-2)51-75-63-61(74)59(72)62(55(50-67)77-63)78-64-60(73)58(71)57(70)54 (49-66)76-64/h45,47,52-55,57-64,66-68,70-74H,3-44,46,48-51H2,1-2H3,(H,65,69)/b47 -45+/t52-,53+,54+,55+,57-,58?,59?,60?,61?,62+,63+,64-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)