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	LMSP05019HWK
Common Name	LacCer(d18:1(4E)/37:0)
Systematic Name	N-(heptatriacontanoyl)-1-β-lactosyl-4E-sphingenine
Synonyms	-
Exact Mass	1155.9464 (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	C67H129NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NUUGBCWOPDJCKF-MGPVOSRVSA-N
InChI	InChI=1S/C67H129NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-59(72)68-55(56(71)50-48-46-44-42-40 -38-16-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74 )60(73)57(52-69)79-67/h48,50,55-58,60-67,69-71,73-77H,3-47,49,51-54H2,1-2H3,(H,6 8,72)/b50-48+/t55-,56+,57+,58+,60-,61?,62?,63?,64?,65+,66+,67-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)