Structure Database (LMSD)

Common Name
Tetradehydrolycopendial
Systematic Name
3,4,3',4'-Tetradehydro-psi,psi-caroten-16,16'-dial
Synonyms
LM ID
LMPR01070476
Formula
C40H48O2
Exact Mass
Calculate m/z
560.36543
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
Staphylococcus aureus (#1280)
Bacilli (#91061)
Identification of a carotenoid oxygenase synthesizing acyclic xanthophylls: combinatorial biosynthesis and directed evolution.,
Chem Biol, 2005
Pubmed ID: 15850982

String Representations

InChiKey (Click to copy)
JSINYVURRBCWJC-IBXMPAKESA-N
InChi (Click to copy)
InChI=1S/C40H48O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-32H,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,27-15+,28-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
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)/C=C/C=C(\C)/C=O

Other Databases

PubChem CID
11853920
Carotenoid ID
CA01125

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 673.26
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.85
Molar Refractivity 186.16

Admin

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