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	LMSP0502AC01
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1429.8293 (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	C68H123N3O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260180
InChIKey	BHTMIGPCHPIMEB-IRUKUMATSA-N
InChI	InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(8 0)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)55(85)60(46(36-75)94- 66)96-67-58(88)56(86)61(47(37-76)95-67)97-68-59(89)63(53(83)45(35-74)93-68)99-65 -50(70-40(4)78)62(52(82)44(34-73)92-65)98-64-49(69-39(3)77)54(84)51(81)43(33-72) 91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78 )(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54+,55+,56+, 57?,58?,59?,60+,61-,62+,63-,64?,65-,66+,67-,68?/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@ @H]1[C@H](O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CC CCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 99 Rings 5 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1391.72 Topological Polar Surface Area 493.40 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 8.41 Molar Refractivity 368.68