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	LMSP0502AU02
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1359.8126 (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	C66H121NO27
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260325
InChIKey	XXDSAQUQSXFMQA-BURJOUMVSA-N
InChI	InChI=1S/C66H121NO27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(73)67-40 (41(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-85-62-55(82)52(79)58(44(36-70 )89-62)91-64-56(83)53(80)59(45(37-71)90-64)92-65-57(84)60(49(76)43(35-69)87-65)9 3-66-61(51(78)48(75)42(34-68)88-66)94-63-54(81)50(77)47(74)39(3)86-63/h30,32,39- 45,47-66,68-72,74-84H,4-29,31,33-38H2,1-3H3,(H,67,73)/b32-30+/t39?,40-,41+,42?,4 3?,44?,45?,47+,48-,49-,50?,51-,52+,53+,54-,55?,56?,57?,58+,59-,60-,61?,62+,63+,6 4-,65?,66+/m0/s1
SMILES	CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@ H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C /CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 94 Rings 5 Aromatic Rings 0 Rotatable Bonds 46   van der Waals Molecular Volume 1331.61 Topological Polar Surface Area 455.43 Hydrogen Bond Donors 17 Hydrogen Bond Acceptors 27   logP 9.65 Molar Refractivity 352.82