Structure Database (LMSD)

Common Name
Hemigossypol
Systematic Name
Synonyms
LM ID
LMPR0103330004
Formula
C15H16O4
Exact Mass
Calculate m/z
260.10486
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]
Cadinane sesquiterpenoids [PR010333]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gossypium hirsutum (#3635)
Magnoliopsida (#3398)
Hemigossypol, a constituent in developing glanded cottonseed (Gossypium hirsutum).,
J Agric Food Chem, 2012
Pubmed ID: 22369216

String Representations

InChiKey (Click to copy)
WWHRTLINNBKCGL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
SMILES (Click to copy)
C12C=C(C=C(O)C=1C(C=O)=C(C(O)=C2C(C)C)O)C

Other Databases

KEGG ID
C09680
CHEBI ID
5654
PubChem CID
115300

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 240.86
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.20
Molar Refractivity 73.16

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Created at
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Updated at
22nd Mar 2024