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	LMSP0504AE07
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1644.9702 (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	C80H144N2O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260650
InChIKey	CNMWSAPVYBNGOM-YSFQERQNSA-N
InChI	InChI=1S/C80H144N2O32/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(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68 (101)65(98)70(55(45-87)109-76)110-79-69(102)72(61(94)53(43-85)107-79)112-75-57(8 1-48(4)88)71(60(93)52(42-84)105-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-7 7)73(62(95)54(44-86)108-80)113-78-67(100)64(97)59(92)51(41-83)106-78/h19-20,37,3 9,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90) /b20-19-,39-37+/t47?,49-,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+,77+,78?,79-,80-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O [C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[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)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCC CCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 114 Rings 6 Aromatic Rings 0 Rotatable Bonds 55   van der Waals Molecular Volume 1611.12 Topological Polar Surface Area 545.52 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 11.45 Molar Refractivity 427.71