Structure Database (LMSD)

O O HO
Common Name
Phoeniconone
Systematic Name
3-Hydroxy-2,3-didehydro-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070785
Formula
C40H50O3
Exact Mass
Calculate m/z
578.375995
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)
VBHQMCFBEAFHFY-ROKXECAJSA-N
InChi (Click to copy)
InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
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/C2=C(C)C(=O)CCC2(C)C)=C(C)C(=O)C=1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oligonychus (#50018)
Arachnida (#6854)
The carotenoid pigments of Oligonychus bessardi gutierrez (Acari: Tetranychidae).,
Comp Biochem Physiol B, 1976
Pubmed ID: 1277796

Other Databases

PubChem CID
20055186
Carotenoid ID
CA00483

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 665.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.63
Molar Refractivity 183.65

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021