Structure Database (LMSD)

HO O
Common Name
Ternstroemiaxanthin
Systematic Name
3-Hydroxy-β,psi-caroten-18'-al
Synonyms
LM ID
LMPR01070561
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MLUKPOIWSTVUNY-GOVLNQEPSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C=O)/CC/C=C(\C)/C)=C(C)CC1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ternstroemia japonica (#931930)
Magnoliopsida (#3398)
The Structure of Ternstroemiaxanthin, a New Aldehydic C40-Carotenoid,
Bull. Chem. Soc. Jpn, 1974

Other Databases

PubChem CID
87443474
Carotenoid ID
CA00252

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 671.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.21
Molar Refractivity 185.77

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021