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	LMSP0506AD02
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-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	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261861
InChIKey	PYAPBAWFPZTALR-LKIWWEPGSA-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)40-92-68-59(89)58(88)62(49(39- 78)97-68)98-69-61(91)65(56(86)48(38-77)95-69)101-70-60(90)64(55(85)47(37-76)96-7 0)100-67-52(72-42(4)80)63(54(84)46(36-75)94-67)99-66-51(71-41(3)79)57(87)53(83)4 5(35-74)93-66/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](O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)[C@@H](O)C(CO)O[C@H]1O[C@ H]1[C@@H](O)C(CO)O[C@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H ](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C2O)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