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	LMSP05019IMZ
Common Name	LacCer(d21:0/20:0)
Systematic Name	N-(eicosanoyl)-1-β-lactosyl-heneicosasphinganine
Synonyms	-
Exact Mass	961.7429 (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	C53H103NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KQKZBALORZIAMN-OMQFDFTRSA-N
InChI	InChI=1S/C53H103NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(58) 54-41(42(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-64-52-50(63)48( 61)51(44(39-56)66-52)67-53-49(62)47(60)46(59)43(38-55)65-53/h41-44,46-53,55-57,5 9-63H,3-40H2,1-2H3,(H,54,58)/t41-,42+,43+,44+,46-,47?,48?,49?,50?,51+,52+,53-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)