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	LMSP05019IOF
Common Name	LacCer(d21:1(4E)/14:0)
Systematic Name	N-(tetradecanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	875.6334 (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	C47H89NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	JPUQJLAIYKABKU-QTZSKGTRSA-N
InChI	InChI=1S/C47H89NO13/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-36(51)35(4 8-39(52)31-29-27-25-23-20-14-12-10-8-6-4-2)34-58-46-44(57)42(55)45(38(33-50)60-4 6)61-47-43(56)41(54)40(53)37(32-49)59-47/h28,30,35-38,40-47,49-51,53-57H,3-27,29 ,31-34H2,1-2H3,(H,48,52)/b30-28+/t35-,36+,37+,38+,40-,41?,42?,43?,44?,45+,46+,47 -/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(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)