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	LMSP05019IQL
Common Name	LacCer(d21:1(4E)/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	1226.0246 (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	C72H139NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	PDMQFHRWXKAVTQ-MLGBKVAMSA-N
InChI	InChI=1S/C72H139NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-64(77)73-60(61(76)55-53-51-49 -47-45-43-41-20-18-16-14-12-10-8-6-4-2)59-83-71-69(82)67(80)70(63(58-75)85-71)86 -72-68(81)66(79)65(78)62(57-74)84-72/h53,55,60-63,65-72,74-76,78-82H,3-52,54,56- 59H2,1-2H3,(H,73,77)/b55-53+/t60-,61+,62+,63+,65-,66?,67?,68?,69?,70+,71+,72-/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/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)