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
Main
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
References
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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