LIPID MAPS

Structure Database (LMSD)

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Common Name

2-Hydroxyadonixanthin

Systematic Name

(2R,3S,3'R)-2,3,3'-Trihydroxy-β,β-caroten-4-one

Synonyms

LM ID

LMPR01070819

Formula

C₄₀H₅₄O₄

Exact Mass

Calculate m/z

598.40221

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GCRJKTDIGQEUQY-RVIZCKFJSA-N

InChi (Click to copy)

InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1

SMILES (Click to copy)

[C@@H]1(O)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/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Brevundimonas (#2622653)

Alphaproteobacteria (#28211)

New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium.,
Biosci Biotechnol Biochem, 1996

Pubmed ID: 27299394

Other Databases

PubChem CID

101688429

Carotenoid ID

CA00506

Calculated Physicochemical Properties

Heavy Atoms 44

Rings 2

Aromatic Rings

Rotatable Bonds 10

Van der Waals Molecular Volume 679.32

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 9.56

Molar Refractivity 187.49

Admin

Created at

17th Nov 2021

Updated at

14th Dec 2021