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	LMSP0505CI07
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1848.0496 (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	C88H157N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261458
InChIKey	OXBHTVQICXPCRV-OEJAHYHASA-N
InChI	InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35- 37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84 -73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82 -61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87 )128-83-62(90-51(5)99)79(126-86-72(111)69(108)64(103)54(42-92)117-86)78(59(47-97 )121-83)125-85-71(110)68(107)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-9 7,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-, 40-38+/t49?,52-,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+,85+,86-,87-,88-/m0/s 1
SMILES	CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(NC(C)=O)[C@H](OC2 CO)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H] (O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCC CCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(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 128 Rings 7 Aromatic Rings 0 Rotatable Bonds 59   van der Waals Molecular Volume 1789.47 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 11.13 Molar Refractivity 474.99