Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BK08
Formula
Exact Mass
Calculate m/z
1915.055416
Status
Computationally Generated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CDPCUWBMSWOMNC-OGZDPVAKSA-N
InChi (Click to copy)
InChI=1S/C91H158N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(109)95-58(59(104)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-124-84-77(115)76(114)79(67(51-99)126-84)127-85-78(116)83(73(111)64(48-96)125-85)133-91(88(121)122)47-62(107)71(94-56(5)102)82(132-91)75(113)66(50-98)129-90(87(119)120)46-61(106)70(93-55(4)101)81(131-90)74(112)65(49-97)128-89(86(117)118)45-60(105)69(92-54(3)100)80(130-89)72(110)63(108)53-123-57(6)103/h21-22,41,43,58-67,69-85,96-99,104-108,110-116H,7-20,23-40,42,44-53H2,1-6H3,(H,92,100)(H,93,101)(H,94,102)(H,95,109)(H,117,118)(H,119,120)(H,121,122)/b22-21-,43-41+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,89+,90+,91-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
133
Rings
5
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
1872.68
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
11.28
Molar Refractivity
489.05
Admin
Created at
-
Updated at
27th Aug 2021