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Idoxanthin

CAT: 0931-TN11449-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11449-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
25510-19-4
Target
Drug Metabolite
Related Pathways
Metabolism
Bioactivity
Idoxanthin is a metabolite of Astaxanthin. It plays a role in the carotenoid metabolism pathway, and its formation and accumulation indicate the metabolic capabilities and pathways in various fish species.
Smiles
O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)C(O)C(O)CC2(C)C)C)C)C)C)C(C)(C)CC1O)C
Molecular Formula
C40H54O4
Molecular Weight
598.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

Idoxanthin has been reported in Gelliodes callista and Salvelinus alpinus with data available.

CAS Number25510-19-4
PubChem CID14056456
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Molecular FormulaC40H54O4
Molecular Weight598.9
XLogP9.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1410
SMILES
CC1=C(C(CC(C1O)O)(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(=O)C(CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
InChIKey
DNKQGUYVWUAYIE-QISQUURKSA-N
Chemical Structure
2D Structure
2D structure of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CAS: 25510-19-4
CID: 14056456
Formula: C40H54O4
MW: 598.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.9
XLogP39.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass598.40221020
Monoisotopic Mass598.40221020
Topological Polar Surface Area77.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
280987-01Idoxanthin
TRC-I192730-10MG(3S,3'S,4'R)-Idoxanthin

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