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
Active (generated by computational methods)
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)
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