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	LMSP05019IHC
Common Name	LacCer(d20:1(4E)/38:0)
Systematic Name	N-(octatriacontanoyl)-1-β-lactosyl-4E-eicosasphingenine
Synonyms	-
Exact Mass	1197.9933 (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	C70H135NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HJWFILKLAZETCZ-KOSFENDASA-N
InChI	InChI=1S/C70H135NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-62(75)71-58(59(74)53-51-49-47-45 -43-41-39-18-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66 (79)64(77)63(76)60(55-72)82-70/h51,53,58-61,63-70,72-74,76-80H,3-50,52,54-57H2,1 -2H3,(H,71,75)/b53-51+/t58-,59+,60+,61+,63-,64?,65?,66?,67?,68+,69+,70-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)