Structure Database (LMSD)

Common Name
Adonixanthin
Systematic Name
(3S,3'R)-3,3'-Dihydroxy-β,β-caroten-4-one
Synonyms
  • 4-Ketozeaxanthin
LM ID
LMPR01070016
Status
Active
Exact Mass
Calculate m/z
582.407295
Formula
C40H54O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
YECXHLPYMXGEBI-ZNQVSPAOSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/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(C)C(=O)[C@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Adonis annua (#212759)
Magnoliopsida (#3398)
Die Ketocarotinide In Adonis annua L.,
Phytochemistry, 1965

Other Databases

KEGG ID
C15968
CHEBI ID
80217
LIPIDBANK ID
VCA0014
PubChem CID
16061189
Carotenoid ID
CA00489

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.30
Molar Refractivity 185.59

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Created at
-
Updated at
15th Feb 2022