Structure Database (LMSD)

Common Name
Tangeraxanthin
Systematic Name
3-Hydroxy-4,5'-retro-5'-apo-β,psi-caroten-5'-one
Synonyms
LM ID
LMPR01070597
Formula
C34H44O2
Exact Mass
Calculate m/z
484.33413
Status
Active
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
Citrus reticulata (#85571)
Magnoliopsida (#3398)
Reticulataxanthin and Tangeraxanthin, Two Carbonyl Carotenoids from Tangerine Peel,
J Food Sci, 1962

String Representations

InChiKey (Click to copy)
KQBKJSVYIBRYNQ-QASXPWMMSA-N
InChi (Click to copy)
InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9+,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22+,33-23-
SMILES (Click to copy)
C1=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)/C(C)(C)CC1O

Other Databases

PubChem CID
171121214
Carotenoid ID
CA00291

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 570.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.09
Molar Refractivity 158.17

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021