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	LMSP05019IHD
Common Name	LacCer(d20:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-lactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	1212.0090 (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	C71H137NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OAUVWOAMVGHVGB-DNTVGLAESA-N
InChI	InChI=1S/C71H137NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-63(76)72-59(60(75)54-52-50-48 -46-44-42-40-18-16-14-12-10-8-6-4-2)58-82-70-68(81)66(79)69(62(57-74)84-70)85-71 -67(80)65(78)64(77)61(56-73)83-71/h52,54,59-62,64-71,73-75,77-81H,3-51,53,55-58H 2,1-2H3,(H,72,76)/b54-52+/t59-,60+,61+,62+,64-,65?,66?,67?,68?,69+,70+,71-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)