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	LMSP0503AP07
Common Name	-
Systematic Name	GalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1701.9917 (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	C82H147N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260610
InChIKey	SRDCKISEXDISLW-LSNBXUOOSA-N
InChI	InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3 6-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69 (104)67(102)73(56(45-90)112-79)115-82-71(106)76(74(57(46-91)113-82)116-77-59(83- 48(3)92)64(99)61(96)52(41-86)108-77)118-78-60(84-49(4)93)65(100)72(55(44-89)111- 78)114-81-70(105)75(63(98)54(43-88)110-81)117-80-68(103)66(101)62(97)53(42-87)10 9-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83 ,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,6 1-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74-,75-,76+,77-,78-,79+,80-,8 1-,82-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H ]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C( O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@ H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 118 Rings 6 Aromatic Rings 0 Rotatable Bonds 57   van der Waals Molecular Volume 1662.87 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 10.85 Molar Refractivity 441.21