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	LMSP0505DO05
Common Name	-
Systematic Name	Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms	-
Exact Mass	1338.8751 (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	C68H126N2O23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261672
InChIKey	QJQWWFJZFNGPNY-ORQMTUGDSA-N
InChI	InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3 5-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(8 4)58(82)62(50(42-73)89-66)91-68-61(85)64(93-67-59(83)57(81)55(79)49(41-72)88-67) 63(51(43-74)90-68)92-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h36,38,46-51,53 -68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48 ?,49?,50?,51?,53?,54-,55-,56+,57-,58+,59?,60?,61?,62+,63-,64+,65-,66+,67?,68-/m0 /s1
SMILES	CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C @H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C(O)[ C@H]1O[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 93 Rings 4 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1351.77 Topological Polar Surface Area 403.31 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 11.85 Molar Refractivity 358.33