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	LMSP0504AD01
Common Name	-
Systematic Name	Fucα1-2Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1372.8079 (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	C66H120N2O27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260636
InChIKey	OWGHGIFGGDERDI-PUVPQVJXSA-N
InChI	InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(7 5)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)54(82)58(45(36-72)91- 63)92-65-57(85)60(51(79)44(35-71)89-65)94-62-47(67-39(4)73)59(50(78)43(34-70)88- 62)93-66-61(53(81)49(77)42(33-69)90-66)95-64-55(83)52(80)48(76)38(3)87-64/h29,31 ,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+ /t38?,40-,41+,42?,43?,44?,45?,47?,48+,49-,50+,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]2OC(C)[C@@H](O)C(O)[C@@H]2 O)[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)C CCCCCCCCCCCCCC)[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 95 Rings 5 Aromatic Rings 0 Rotatable Bonds 45   van der Waals Molecular Volume 1339.97 Topological Polar Surface Area 464.30 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 9.01 Molar Refractivity 355.18