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	LMSP05019HIT
Common Name	LacCer(d17:0/10:0)
Systematic Name	N-(decanoyl)-1-β-lactosyl-heptadecasphinganine
Synonyms	-
Exact Mass	765.5238 (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	C39H75NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	DVFWJUJKLXEVCO-LKDZKUIPSA-N
InChI	InChI=1S/C39H75NO13/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-28(43)27(40-31(44)23-2 1-19-16-10-8-6-4-2)26-50-38-36(49)34(47)37(30(25-42)52-38)53-39-35(48)33(46)32(4 5)29(24-41)51-39/h27-30,32-39,41-43,45-49H,3-26H2,1-2H3,(H,40,44)/t27-,28+,29+,3 0+,32-,33?,34?,35?,36?,37+,38+,39-/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(CCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)