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	LMSP0504AB04
Common Name	-
Systematic Name	Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1310.8438 (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	C66H122N2O23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260623
InChIKey	AJFXFOGYRHNYCG-LCODCANQSA-N
InChI	InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3 7-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-58(82)56(8 0)60(49(41-72)88-64)89-66-59(83)62(54(78)48(40-71)87-66)91-63-51(67-43(3)73)61(5 3(77)47(39-70)85-63)90-65-57(81)55(79)52(76)46(38-69)86-65/h34,36,44-49,51-66,69 -72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?, 48?,49?,51?,52-,53+,54-,55-,56+,57?,58?,59?,60+,61+,62-,63-,64+,65-,66-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C( O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C= C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 91 Rings 4 Aromatic Rings 0 Rotatable Bonds 49   van der Waals Molecular Volume 1317.17 Topological Polar Surface Area 403.31 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 11.07 Molar Refractivity 349.10