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Echinenone

CAT: 0926-FE57771-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FE57771-03Size:5 mg
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CAS Number
432-68-8
Synonyms
B, b-Caroten-4-one
Smiles
CC1=C (C (CCC1) (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) CCC2 (C) C) C) /C) /C
Molecular Formula
C40H54O
Molecular Weight
550.86 g/mol
Controlled
No

Chemical Information

Echinenone

Echinenone is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a cofactor, an animal metabolite, a marine metabolite and a bacterial metabolite. It derives from a hydride of a beta-carotene.

CAS Number432-68-8
PubChem CID5281236
IUPAC Name2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Molecular FormulaC40H54O
Molecular Weight550.9
XLogP12.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity1300
SMILES
CC1=C(C(CCC1)(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)CCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
QXNWZXMBUKUYMD-QQGJMDNJSA-N
Chemical Structure
2D Structure
2D structure of Echinenone
CAS: 432-68-8
CID: 5281236
Formula: C40H54O
MW: 550.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.9
XLogP312.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count10
Exact Mass550.417466342
Monoisotopic Mass550.417466342
Topological Polar Surface Area17.1 Ų
Heavy Atom Count41
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N9928-01Echinenone
TRC-E325630-0.5MGEchinenone (Technical Grade)

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