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	LMSP0504AF08
Common Name	-
Systematic Name	GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1714.0281 (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	C84H151N3O32
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)	44260659
InChIKey	HETRMGCJFZWGJC-BRALSXEVSA-N
InChI	InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33- 35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-10 8-81-72(106)70(104)74(59(48-92)114-81)115-83-73(107)76(66(100)57(46-90)112-83)11 7-80-62(86-52(5)94)75(65(99)56(45-89)111-80)116-84-78(119-82-71(105)69(103)63(97 )50(3)109-82)77(67(101)58(47-91)113-84)118-79-61(85-51(4)93)68(102)64(98)55(44-8 8)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H 3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61 ?,62?,63+,64-,65+,66-,67-,68+,69?,70+,71-,72?,73?,74+,75+,76-,77-,78?,79?,80-,81 +,82+,83-,84-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@ H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C (CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCC CC)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 119 Rings 6 Aromatic Rings 0 Rotatable Bonds 58   van der Waals Molecular Volume 1688.68 Topological Polar Surface Area 554.39 Hydrogen Bond Donors 20 Hydrogen Bond Acceptors 32   logP 12.37 Molar Refractivity 448.54