Structure Database (LMSD)

Common Name
Heteranthin
Systematic Name
Methyl-3-oxo-12'-apo-ε,psi-caroten-12'-oate
Synonyms
LM ID
LMPR01070602
Formula
C26H34O3
Exact Mass
Calculate m/z
394.250795
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Argythamnia heterantha (#3018710)
Magnoliopsida (#3398)
C-26 and C-30 apocarotenoids from seeds of Ditaxis heterantha with antioxidant activity and protection against DNA oxidative damage.,
J Nat Prod, 2006
Pubmed ID: 16933864

String Representations

InChiKey (Click to copy)
NRLVZXUWVPUCFW-WFCITUQGSA-N
InChi (Click to copy)
InChI=1S/C26H34O3/c1-19(11-8-9-14-21(3)25(28)29-7)12-10-13-20(2)15-16-24-22(4)17-23(27)18-26(24,5)6/h8-17,24H,18H2,1-7H3/b9-8+,12-10+,16-15+,19-11+,20-13+,21-14+/t24-/m1/s1
SMILES (Click to copy)
C1(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C(=O)OC)C(C)=CC(=O)C1

Other Databases

PubChem CID
16083083
Carotenoid ID
CA01073

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 448.61
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.23
Molar Refractivity 121.36

Admin

Created at
17th Nov 2021
Updated at
8th Oct 2024