Structure Database (LMSD)

Common Name
Roserythrin
Systematic Name
3'-Hydroxy-2',3'-didehydro-2-nor-β,β-carotene-3,4,4'-trione
Synonyms
LM ID
LMPR01070867
Formula
C39H46O4
Exact Mass
Calculate m/z
578.33961
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
Actinia equina (#6106)
Anthozoa (#6101)
Animal Carotenoids. 6. The Structures of Roserythrin and the Parent Nor-Carotenoid.,
Acta Chem Scand, 1972

String Representations

InChiKey (Click to copy)
JSJFLZFGUBPHPU-PONOSZKISA-N
InChi (Click to copy)
InChI=1S/C39H46O4/c1-26(17-13-19-28(3)21-23-32-30(5)35(41)34(40)25-38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(42)37(43)39(33,9)10/h11-25,40H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+
SMILES (Click to copy)
C1(=O)C(=O)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/C2=C(C)C(=O)C(O)=CC2(C)C)=C1C

Other Databases

PubChem CID
57655075
Carotenoid ID
CA00581

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 654.10
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 9.41
Molar Refractivity 179.42

Admin

Created at
17th Nov 2021
Updated at
18th Dec 2021