Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BK01
Formula
Exact Mass
Calculate m/z
1776.914566
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)
GHODAQNVPUCFDU-OQRJMWQNSA-N
InChi (Click to copy)
InChI=1S/C81H140N4O38/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(94)48(85-58(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-114-74-67(105)66(104)69(57(41-89)116-74)117-75-68(106)73(63(101)54(38-86)115-75)123-81(78(111)112)37-52(97)61(84-46(5)92)72(122-81)65(103)56(40-88)119-80(77(109)110)36-51(96)60(83-45(4)91)71(121-80)64(102)55(39-87)118-79(76(107)108)35-50(95)59(82-44(3)90)70(120-79)62(100)53(98)43-113-47(6)93/h31,33,48-57,59-75,86-89,94-98,100-106H,7-30,32,34-43H2,1-6H3,(H,82,90)(H,83,91)(H,84,92)(H,85,99)(H,107,108)(H,109,110)(H,111,112)/b33-31+/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,79+,80+,81-/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
5
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1702.32
Topological Polar Surface Area
680.93
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
42
logP
7.60
Molar Refractivity
442.97
Admin
Created at
-
Updated at
27th Aug 2021