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	LMSP05019HWM
Common Name	LacCer(d18:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-lactosyl-4E-sphingenine
Synonyms	-
Exact Mass	1183.9777 (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	C69H133NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OFJWEJMJIJVFPP-BNNFNUPVSA-N
InChI	InChI=1S/C69H133NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-61(74)70-57(58(73)52-50-48-46 -44-42-40-16-14-12-10-8-6-4-2)56-80-68-66(79)64(77)67(60(55-72)82-68)83-69-65(78 )63(76)62(75)59(54-71)81-69/h50,52,57-60,62-69,71-73,75-79H,3-49,51,53-56H2,1-2H 3,(H,70,74)/b52-50+/t57-,58+,59+,60+,62-,63?,64?,65?,66?,67+,68+,69-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)