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	LMSP0506AK01
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1591.8821 (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	C74H133N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261892
InChIKey	OWSIQOHHSJRYQP-OLTQQYHOSA-N
InChI	InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(8 6)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)60(94)66(48(37-82)105 -71)108-74-64(98)68(110-73-63(97)67(55(89)46(35-80)103-73)109-70-51(75-40(3)83)5 7(91)53(87)44(33-78)101-70)56(90)49(106-74)39-100-69-52(76-41(4)84)58(92)65(47(3 6-81)104-69)107-72-61(95)59(93)54(88)45(34-79)102-72/h29,31,42-49,51-74,78-82,85 ,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,4 5?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56-,57+,58+,59-,60+,61?,62?,63?,64?,65+,6 6+,67-,68-,69+,70-,71+,72-,73?,74-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](OC( CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H] 2O)O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC )C(O)[C@H]2O)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 110 Rings 6 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1527.11 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 7.95 Molar Refractivity 404.36