Structure Database (LMSD)

Common Name
4'-Hydroxy-3-oxoechinenone
Systematic Name
3,4'-Dihydroxy-2,3-didehydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070786
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
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
Protosiphon botryoides (#44656)
Chlorophyceae (#3166)
Lipids of Protosiphon (Chlorophyta). I. Carotenoids and carotenoid esters of five strains of Protosiphon botryoides (Kütz.) Klebs.,
Z Naturforsch B, 1969
Pubmed ID: 4390050

String Representations

InChiKey (Click to copy)
BXSGNHPXESBBDB-ROKXECAJSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/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/h11-24,27,36,41-42H,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

Other Databases

PubChem CID
87459778
Carotenoid ID
CA00545

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 667.89
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.70
Molar Refractivity 185.16

Admin

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