Structure Database (LMSD)

Common Name
Didehydro-2,2'-diketo-beta-carotene
Systematic Name
3,4-Didehydro-β,β-carotene-2,2'-dione
Synonyms
LM ID
LMPR01070769
Formula
C40H50O2
Exact Mass
Calculate m/z
562.38108
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
Extatosoma tiaratum (#7024)
Insecta (#50557)
Carotenoids in the Stick Insect, Ectatosoma tiaratum Isolation of β,Ɛ-Caroten-2-ol and β,Ɛ-Caroten-2-one,
Zeitschrift für Naturforschung C, 1981

String Representations

InChiKey (Click to copy)
KIXSFZIDWYQFEK-RIRRTMASSA-N
InChi (Click to copy)
InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-23,25-27H,24,28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C1(=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)CCC(=O)C2(C)C)=C(C)C=C1

Other Databases

PubChem CID
14991249
Carotenoid ID
CA00465

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 656.46
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.74
Molar Refractivity 182.08

Admin

Created at
17th Nov 2021
Updated at
13th Dec 2021