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	LMSP0504AE04
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1618.9546 (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	C78H142N2O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260647
InChIKey	RQVVOMUPAPBPLT-LGZVAKCQSA-N
InChI	InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3 8-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-66(99)63 (96)68(53(43-85)107-74)108-77-67(100)70(59(92)51(41-83)105-77)110-73-55(79-46(4) 86)69(58(91)50(40-82)103-73)109-78-72(112-75-64(97)61(94)56(89)45(3)102-75)71(60 (93)52(42-84)106-78)111-76-65(98)62(95)57(90)49(39-81)104-76/h35,37,45,47-53,55- 78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48 +,49?,50?,51?,52?,53?,55?,56+,57-,58+,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69 +,70-,71-,72?,73-,74+,75+,76?,77-,78-/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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O C2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 112 Rings 6 Aromatic Rings 0 Rotatable Bonds 54   van der Waals Molecular Volume 1579.16 Topological Polar Surface Area 545.52 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 10.89 Molar Refractivity 418.57