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	LMSP0503AO02
Common Name	-
Systematic Name	GalNAcβ1-4(Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1457.8606 (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	C70H127N3O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260597
InChIKey	LRAXVSDVFCWGCY-CSUFBINOSA-N
InChI	InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-4 3(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-60(90)58(88)63(48(38- 77)96-68)99-70-61(91)65(64(49(39-78)97-70)100-66-51(71-41(3)79)55(85)53(83)45(35 -74)93-66)101-67-52(72-42(4)80)56(86)62(47(37-76)95-67)98-69-59(89)57(87)54(84)4 6(36-75)94-69/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79) (H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53-,54-,55+,56+, 57-,58+,59?,60?,61?,62+,63+,64-,65+,66-,67-,68+,69-,70-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O)O[C@H]1[ C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H]( OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 101 Rings 5 Aromatic Rings 0 Rotatable Bonds 49   van der Waals Molecular Volume 1426.32 Topological Polar Surface Area 493.40 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 9.19 Molar Refractivity 377.91