Structure Database (LMSD)

Common Name
4-Keto-3',4'-dehydro-beta-carotene
Systematic Name
3',4'-Didehydro-β,β-caroten-4-one
Synonyms
  • 3',4'-didehydro-beta-caroten-4-one
LM ID
LMPR01070766
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
Xantho poressa (#84667)
Malacostraca (#6681)
The carotenoids of the decapod crustacean Xantho poressa

String Representations

InChiKey (Click to copy)
ROUDKXHBGQMOSU-QQGJMDNJSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-26H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
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=CCC2(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
87443235
Carotenoid ID
CA00540

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