Structure Database (LMSD)
Common Name
adonitoxin
Systematic Name
3β-(6-deoxy-α-L-mannopyranosyloxy)-14,16β-dihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
- Adonitoxigenin 3-O-alpha-L-rhamnoside
- Adonitoxin
3D model of adonitoxin
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)
ARANEVHRNOGYRH-BBNLJEPRSA-N
InChi (Click to copy)
InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)[C@@H](O)C[C@]32O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
6
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
516.08
Topological Polar Surface Area
167.12
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
10
logP
3.18
Molar Refractivity
139.31
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Updated at
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