Structure Database (LMSD)

Common Name
Gossypol
Systematic Name
Synonyms
LM ID
LMPR0103330002
Formula
C30H30O8
Exact Mass
Calculate m/z
518.19407
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)
QBKSWRVVCFFDOT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
SMILES (Click to copy)
C12C=C(C(C3C(C)=CC4C(C(C)C)=C(C(O)=C(C=O)C=4C=3O)O)=C(O)C=1C(C=O)=C(C(O)=C2C(C)C)O)C

Other Databases

Wikipedia
Gossypol
KEGG ID
C07667
HMDB ID
HMDB0040723
PubChem CID
3503
Cayman ID
14482
PDB ID
GO3
GuidePharm ID
4204

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 473.16
Topological Polar Surface Area 155.52
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 6.38
Molar Refractivity 145.31

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Created at
-
Updated at
22nd Mar 2024