Structure Database (LMSD)

Common Name
Botrydial
Systematic Name
Synonyms
LM ID
LMPR0103640001
Formula
C17H26O5
Exact Mass
Calculate m/z
310.178025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Botrydial sesquiterpenoids [PR010364]

References

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

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

Other Databases

Wikipedia
Botrydial
KEGG ID
C09622
CHEBI ID
3159
PubChem CID
185781

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
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Updated at
14th Jun 2021