Structure Database (LMSD)

Common Name
Deepoxyneoxanthin
Systematic Name
(3S,5R,6R,3'R)-6,7-Didehydro-5,6-dihydro-β,β-carotene-3,5,3'-triol
Synonyms
  • Trollein
LM ID
LMPR01070658
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422946
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Chlamydomonas reinhardtii (#3055)
Chlorophyceae (#3166)
Carotenoids of Wild Type and Mutant Strains of the Green Aiga, Chlamydomonas reinhardi.,
Plant Physiol, 1964
Pubmed ID: 16655982

String Representations

InChiKey (Click to copy)
GRSPARSXNHKGDG-UKFPYSNVSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24-,34+,35-,40+/m0/s1
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/C2=C(C)C[C@@H](O)CC2(C)C)[C@@](O)(C)C[C@H]1O

Other Databases

PubChem CID
134733471
Carotenoid ID
CA00341

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.37
Molar Refractivity 186.09

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Created at
17th Nov 2021
Updated at
2nd Dec 2021