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
LM ID
LMPR01071052
Formula
Exact Mass
Calculate m/z
612.41786
Status
Active

Classification

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
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

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Created at
7th Apr 2022
Updated at
7th Apr 2022