Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601FH03
Formula
Exact Mass
Calculate m/z
1880.998296
Sum Composition
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
Biological Context
String Representations
InChiKey (Click to copy)
SVYTWXZSTFQURV-ALVAMKQCSA-N
InChi (Click to copy)
InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(104)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-70(112)69(111)74(58(44-96)123-80)125-81-71(113)77(65(107)54(40-92)120-81)126-79-63(88-48(4)99)68(110)73(57(43-95)122-79)124-82-72(114)78(66(108)55(41-93)121-82)130-86(84(117)118)38-52(102)62(90-60(105)45-97)76(129-86)67(109)56(42-94)127-85(83(115)116)37-51(101)61(87-47(3)98)75(128-85)64(106)53(103)39-91/h33,35,49-58,61-82,91-97,100-103,106-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,104)(H,90,105)(H,115,116)(H,117,118)/b35-33+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79-,80+,81-,82-,85+,86-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1799.32
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
44
logP
7.90
Molar Refractivity
471.76
Admin
Created at
-
Updated at
27th Aug 2021