Structure Database (LMSD)

Common Name
2-Keto-3,4-dehydro-beta-carotene
Systematic Name
3,4-Didehydro-β,β-caroten-2-one
Synonyms
  • 3,4-didehydro-beta-caroten-2-one
  • 2-Keto-3,4-dehydro-beta-carotene
  • 3,4-didehydro-beta-caroten-2-one
LM ID
LMPR01070765
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
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
Anisomorpha buprestoides (#50529)
Insecta (#50557)
3,4-Didehydro-beta,beta-caroten-2-one, a new carotenoid from the eggs of the stick insect Anisomorpha buprestoides,
Tetrahedron Letts, 1991

String Representations

InChiKey (Click to copy)
WOXFCLQUFVJAEV-VTSYBOBWSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+
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)CCCC2(C)C)=C(C)C=C1

Other Databases

PubChem CID
14523233
Carotenoid ID
CA00460

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 650.31
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.56
Molar Refractivity 181.69

Admin

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