Structure Database (LMSD)

Common Name
Tetradehydrolycopenal
Systematic Name
3,4,3',4'-Tetradehydro-psi,psi-caroten-16-al
Synonyms
LM ID
LMPR01070470
Formula
Exact Mass
Calculate m/z
546.386166
Status
Curated

Classification

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)
OIJOLZHLZSBNSM-YETMAZIFSA-N
InChi (Click to copy)
InChI=1S/C40H50O/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/h10-32H,1-9H3/b11-10+,21-12+,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)/C=C/C=C(\C)/C

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 667.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.67
Molar Refractivity 185.77

Admin

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