Structure Database (LMSD)

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

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

Other Databases

PubChem CID
87443986
Carotenoid ID
CA00160

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 669.75
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 11.89
Molar Refractivity 185.87

Admin

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