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	LMSP05019HUI
Common Name	LacCer(d18:1(4E)/15:0)
Systematic Name	N-(pentadecanoyl)-1-β-lactosyl-4E-sphingenine
Synonyms	-
Exact Mass	847.6021 (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	C45H85NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	WCBBCGOUIWFKOI-HAFKTVCOSA-N
InChI	InChI=1S/C45H85NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34(49)33(46-37(50)2 9-27-25-23-21-19-16-14-12-10-8-6-4-2)32-56-44-42(55)40(53)43(36(31-48)58-44)59-4 5-41(54)39(52)38(51)35(30-47)57-45/h26,28,33-36,38-45,47-49,51-55H,3-25,27,29-32 H2,1-2H3,(H,46,50)/b28-26+/t33-,34+,35+,36+,38-,39?,40?,41?,42?,43+,44+,45-/m0/s 1
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(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)