Structure Database (LMSD)

O
Common Name
3,4-Dehydrolycopen-16-al
Systematic Name
3,4-Didehydro-psi,psi-caroten-16-al
Synonyms
LM ID
LMPR01070471
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
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)
FPLASDSFNINBIY-NXUFVKJASA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,30-17+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+
SMILES (Click to copy)
C(=C(/C)\C=C\C=C(/C)\C=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)/CC/C=C(\C)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum dulcamara (#45834)
Magnoliopsida (#3398)
Dehydrolycopen-​16-​al. Minor carotenoid in the ripe berries of Solanum dulcamara

Other Databases

PubChem CID
87443986
Carotenoid ID
CA00160

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 669.75
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.89
Molar Refractivity 185.87

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021