Structure Database (LMSD)

Common Name
Dehydroflexixanthin
Systematic Name
3,1'-dihydroxy-1,2,3',4'-tetradehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070585
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
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
Aporhodopirellula rubra (#980271)
Planctomycetia (#203683)
Pink- and orange-pigmented Planctomycetes produce saproxanthin-type carotenoids including a rare C45 carotenoid.,
Environ Microbiol Rep, 2019
Pubmed ID: 31600855

String Representations

InChiKey (Click to copy)
LWTGAYCFJYBGBX-WYRSRSBYSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,29,41,43H,28H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
SMILES (Click to copy)
C1C(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/CC(C)(O)C)=C(C)C(=O)C=1O

Other Databases

PubChem CID
101928206
Carotenoid ID
CA01222

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 677.61
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.87
Molar Refractivity 187.25

Admin

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