Carotenoid DB: CA00582

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Carotenoids DB: CA00582

Entry

CA00582

Classification

C40 carotenoids including C40 originated apocarotenoids and intermediates
2.1 beta,beta Carotene
Secocarotenoids

Carotenoid Name

Semi-beta-carotenone

IUPAC name

5,6-Seco-beta,beta-carotene-5,6-dione

Formula

C40H56O2

Molecular Weight

568.848 g/mol

Structure

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Mol file

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5=O, 6=O, 5,6-seco, beta,beta
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Biological functions/Properties

Number of
conjugated double bonds

11 including one ketone (11 in total)

Number of
conjugated multiple bonds

11 including one ketone (11 in total)

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, CA01237, CA00597, CA00598, CA00615, CA00599, CA00600, CA00616, CA00614, CA00623, CA00676, CA00692, CA00691, CA00689, CA00686, CA00687, CA00685, CA00682, CA00690, CA00683, CA00684, CA00688, CA01228, CA00737

InChI

InChIKey

Canonical SMILES

XLogP

11.615

Hydrogen Bond donors
(Lipinski's definition)

Hydrogen Bond Acceptors
(Lipinski's definition)

LipinskiFailures

Complexity of molecule

0.061

Number of heavy atoms

TPSA
(Topological Polar Surface Area)

34.140 Å²

Reaction

Pathway

Major carotenoid information

Major carotenoid in Ceratozamia (Ref.774).

Minor carotenoid information

Source organisms

Ceratozamia fuscoviridis (Ref.774) - Land plant: Zamiaceae (Streptophyta - Zamiaceae)
Ceratozamia kuesteriana (Ref.774) - Land plant: Zamiaceae (Streptophyta - Zamiaceae)
Corbicula clams (Ref.221) - Shellfish: bivalve (Mollusca - Corbiculidae)
Corbicula japonica (Ref.221) - Shellfish: bivalve (Mollusca - Corbiculidae)
Corbicula sandai (Ref.221) - Shellfish: bivalve (Mollusca - Corbiculidae)

References

Ref.774: Antonio Selva et al., “Ceratozamiaxanthin: A Novel Keto-Carotenoid from Young Leaves of Two Cycads”.

Ref.221: Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry (2005), 53(21), 8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".

CAS

20126-73-2

Links to other DB

KNApSAcK: C00023168
MassBank: CA000026

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