Structure Database (LMSD)

Common Name
Botrydial
Systematic Name
Synonyms
LM ID
LMPR0103640001
Status
Active
Exact Mass
Calculate m/z
310.178025
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SJFIYVCSGNWVPJ-GKKOWQTJSA-N
InChi (Click to copy)
InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
SMILES (Click to copy)
[C@H]1(C)[C@H](C=O)[C@]2(O)[C@@](C)(C=O)CC(C)(C)[C@]2([H])[C@@H](OC(=O)C)C1

References

Reference
Journal of Chemical Research, 2004, Number 6, 441-443.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Botrytis cinerea (#40559)
Leotiomycetes (#147548)
The biodegradation of the phytotoxic metabolite botrydial by its parent organism, Botrytis cinerea,
J Chem Res, 2004

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 313.97
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 2.33
Molar Refractivity 80.92

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Created at
-
Updated at
14th Jun 2021