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Structure Database (LMSD)

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Common Name

4-Ketoalloxanthin

Systematic Name

3,3'-Dihydroxy-7,8,7',8'-tetradehydro-β,β-caroten-4-one

Synonyms

Ketocynthiaxanthin

LM ID

LMPR01070073

Formula

C₄₀H₅₀O₃

Exact Mass

Calculate m/z

578.375995

Status

Active

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mytilus coruscus (#42192)

Bivalvia (#6544)

Isolation and Structural Elucidation of Three New Acetylenic Carotenoids from the Japanese Sea Mussel Mytilus coruscus,
Nippon Suisan Gakkaishi, 1988

DOI: 10.2331/suisan.54.1443

String Representations

InChiKey (Click to copy)

MMOXINAUTUSUTD-RREWOKSTSA-N

InChi (Click to copy)

InChI=1S/C40H50O3/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/h11-20,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1

SMILES (Click to copy)

C(=C(/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C

Other Databases

LIPIDBANK ID

VCA0071

PubChem CID

16061219

Carotenoid ID

CA00543

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 2

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 665.25

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 9.19

Molar Refractivity 182.86

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Created at

Updated at

22nd Mar 2024