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	LMSP05019IXI
Common Name	LacCer(d22:0/39:0)
Systematic Name	N-(nonatriacontanoyl)-1-β-lactosyl-docosasphinganine
Synonyms	-
Exact Mass	1242.0559 (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	C73H143NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	TUUAWLNIBSEHFQ-HLBDRQIOSA-N
InChI	InChI=1S/C73H143NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-65(78)74-61(62(77)56-54-52-50 -48-46-44-42-40-20-18-16-14-12-10-8-6-4-2)60-84-72-70(83)68(81)71(64(59-76)86-72 )87-73-69(82)67(80)66(79)63(58-75)85-73/h61-64,66-73,75-77,79-83H,3-60H2,1-2H3,( H,74,78)/t61-,62+,63+,64+,66-,67?,68?,69?,70?,71+,72+,73-/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)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)