Structure Database (LMSD)

O
Common Name
beta-Apo-10'-carotenal
Systematic Name
10'-Apo-β-caroten-10'-al
Synonyms
  • 10'-Apo-beta-carotenal
LM ID
LMPR01071053
Formula
C27H36O
Exact Mass
Calculate m/z
376.276615
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
PJEHRCCPERVGEC-FLHUAPOTSA-N
InChi (Click to copy)
InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+
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=O)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Identification and characterization of a mammalian enzyme catalyzing the asymmetric oxidative cleavage of provitamin A.,
J Biol Chem, 2001
Pubmed ID: 11278918

Other Databases

CHEBI ID
53153
PubChem CID
6450190
Carotenoid ID
CA00811

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 448.33
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 7.78
Molar Refractivity 124.23

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2022