Carotenoid DB: CA00687

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Carotenoids DB: CA00687

Entry

CA00687

Classification

C40 carotenoids including C40 originated apocarotenoids and intermediates
2.4 epsilon,epsilon Carotene
C40 Hydroxycarotenoids

Carotenoid Name

Tunaxanthin D

IUPAC name

(3R,6S,3'S,6'R)-epsilon,epsilon-Carotene-3,3'-diol

Formula

C40H56O2

Molecular Weight

568.848 g/mol

Structure

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Mol file

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(3R,6S,3'S,6'R), 3-OH, 3'-OH, epsilon,epsilon
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Biological functions/Properties

Number of
conjugated double bonds

Number of
conjugated multiple bonds

Isomers

Constitutional isomer: CA01213, CA00140, CA00078, CA00079, CA00164, CA00207, CA00208, CA00204, CA00218, CA00233, CA00234, CA00206, CA00205, CA00249, CA00248, CA00261, CA00373, CA00374, CA00327, CA00326, CA00375, CA00328, CA00329, CA00330, CA00331, CA00399, CA00435, CA00402, CA00401, CA00400, CA00430, CA00434, CA00403, CA00480, CA00582, CA01237, CA00597, CA00598, CA00615, CA00599, CA00600, CA00616, CA00614, CA00623, CA00676, CA01228, CA00737

Conformer: CA00691, CA00689, CA00686, CA00685, CA00682, CA00690, CA00683, CA00684, CA00688

InChI

InChIKey

Canonical SMILES

XLogP

12.002

Hydrogen Bond donors
(Lipinski's definition)

Hydrogen Bond Acceptors
(Lipinski's definition)

LipinskiFailures

Complexity of molecule

0.306

Number of heavy atoms

TPSA
(Topological Polar Surface Area)

40.460 Å²

Reaction

Pathway

Major carotenoid information

Minor carotenoid information

Source organisms

Thunnus obesus (Ref.367) - Bony fish: bigeye tuna (Chordata - Scombridae)
Sebastes inermis - Bony fish: Japanese red rockfish (Chordata - Scombridae)
Sebastes flavidus (Ref.445) - Bony fish: yellowtail rockfish (Chordata - Sebastidae)

References

Ref.367: Ikuno, Yoshihiro; Matsuno, Takao, Nippon Suisan Gakkaishi (1987), 53(10), 1893-6., "Carotenoids and their metabolism in big-eye tuna Thunnus obesus".

Ref.445: Ikuno, Yoshihiro; Shimizu, Minoru; Koshino, Yasuyo; Maoka, Takashi; Matsuno, Takao, Nippon Suisan Gakkaishi (1985), 51(12), 2033-5., "Comparative biochemical studies of carotenoids in fishes - XXVII. Stereochemical investigation of carotenoids from yellow-tail rockfish Sebastes flavidus".

CAS

82915-89-7

Links to other DB

KNApSAcK: C00022883
LipidBank: VCA0035

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