Structure Database (LMSD)

Common Name
ss-Apo-4'-carotenal
Systematic Name
4'-Apo-β,psi-caroten-4'-al
Synonyms
LM ID
LMPR01070596
Formula
C35H46O
Exact Mass
Calculate m/z
482.354865
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
Neurospora crassa (#5141)
Sordariomycetes (#147550)
Identification of the gene responsible for torulene cleavage in the Neurospora carotenoid pathway.,
Mol Genet Genomics, 2007
Pubmed ID: 17610084

String Representations

InChiKey (Click to copy)
FTQSFEZUHZHOAT-BRZOAGJPSA-N
InChi (Click to copy)
InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
SMILES (Click to copy)
C1(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=C(\C)/C=O)=C(C)CCC1

Other Databases

CHEBI ID
53157
PubChem CID
44224033
Carotenoid ID
CA01062

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 578.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 10.22
Molar Refractivity 160.88

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021