Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601BK03
Formula
Exact Mass
Calculate m/z
1832.977166
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)
AHTQYIRNGJRDEE-AGJHKNKQSA-N
InChi (Click to copy)
InChI=1S/C85H148N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(103)89-52(53(98)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-78-71(109)70(108)73(61(45-93)120-78)121-79-72(110)77(67(105)58(42-90)119-79)127-85(82(115)116)41-56(101)65(88-50(5)96)76(126-85)69(107)60(44-92)123-84(81(113)114)40-55(100)64(87-49(4)95)75(125-84)68(106)59(43-91)122-83(80(111)112)39-54(99)63(86-48(3)94)74(124-83)66(104)57(102)47-117-51(6)97/h35,37,52-61,63-79,90-93,98-102,104-110H,7-34,36,38-47H2,1-6H3,(H,86,94)(H,87,95)(H,88,96)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b37-35+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78+,79-,83+,84+,85-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
5
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1771.52
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
9.16
Molar Refractivity
461.44
Admin
Created at
-
Updated at
27th Aug 2021