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	LMSP0503AO05
Common Name	-
Systematic Name	GalNAcβ1-4(Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms	-
Exact Mass	1541.9545 (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	C76H139N3O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260600
InChIKey	WXXYDJLBJKAQDT-RCXIMCDXSA-N
InChI	InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3 6-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-66( 96)64(94)69(54(44-83)102-74)105-76-67(97)71(70(55(45-84)103-76)106-72-57(77-47(3 )85)61(91)59(89)51(41-80)99-72)107-73-58(78-48(4)86)62(92)68(53(43-82)101-73)104 -75-65(95)63(93)60(90)52(42-81)100-75/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38 ,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?, 57?,58?,59-,60-,61+,62+,63-,64+,65?,66?,67?,68+,69+,70-,71+,72-,73-,74+,75-,76-/ m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O)O[C@H]1[ C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H]( OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 107 Rings 5 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1530.12 Topological Polar Surface Area 493.40 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 11.53 Molar Refractivity 405.62