Structure Database (LMSD)
Common Name
Gemmatoxanthin
Systematic Name
1′-Methoxy-19′-oxo-3′,4′-didehydro-7,8,1′,2′-tetrahydro-psi,psi-caroten-16-oic acid
Synonyms
3D model of Gemmatoxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Gemmatimonas phototrophica
(#1379270)
Gemmatimonadia
(#219685)
Structure elucidation of the novel carotenoid gemmatoxanthin from the photosynthetic complex of Gemmatimonas phototrophica AP64.,
Sci Rep, 2021
Sci Rep, 2021
Pubmed ID:
34354109
String Representations
InChiKey (Click to copy)
DWWQBEVKIYCHKM-UPZSSPOJSA-N
InChi (Click to copy)
InChI=1S/C41H56O4/c1-33(20-12-21-35(3)22-13-23-36(4)24-14-28-38(6)40(43)44)18-10-11-19-34(2)25-15-29-39(32-42)30-16-26-37(5)27-17-31-41(7,8)45-9/h10-12,15-21,23,25-30,32H,13-14,22,24,31H2,1-9H3,(H,43,44)/b11-10+,20-12+,25-15+,27-17+,30-16+,33-18+,34-19+,35-21+,36-23+,37-26+,38-28+,39-29-
SMILES (Click to copy)
C(=C(/C)\C=C\CC(OC)(C)C)/C=C/C(/C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
Aromatic Rings
Rotatable Bonds
20
Van der Waals Molecular Volume
716.06
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
11.32
Molar Refractivity
194.71
Admin
Created at
7th Apr 2022
Updated at
7th Apr 2022