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Avenanthramide B

CAT: 0931-TN8487-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8487-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108605-69-2
Bioactivity
Avenanthramide B is a natural product that can be used in related research in the field of life sciences. Its product number is TN8487.
Smiles
C(O)(=O)C1=C(NC(/C=C/C2=CC(OC)=C(O)C=C2)=O)C=CC(O)=C1
Molecular Formula
C17H15NO6
Molecular Weight
329.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Avenanthramide B

Avenanthramide B is a monohydroxybenzoic acid resulting from the formal condensation of the carboxy group of ferulic acid with the amino group of 2-amino-5-hydroxybenzoic acid. It is an oat phytoalexin produced in response to pathogen attack and elicitation. It has a role as a phytoalexin, an antineoplastic agent and an apoptosis inducer. It is a secondary carboxamide, a member of cinnamamides, a monomethoxybenzene, a monohydroxybenzoic acid, a member of phenols and an amidobenzoic acid. It is functionally related to a trans-ferulic acid. It is a conjugate acid of an avenanthramide B(1-).

CAS Number108605-69-2
PubChem CID10087955
IUPAC Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
Molecular FormulaC17H15NO6
Molecular Weight329.30
XLogP2.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity480
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKey
JXFZHMCSCYADIX-XVNBXDOJSA-N
Chemical Structure
2D Structure
2D structure of Avenanthramide B
CAS: 108605-69-2
CID: 10087955
Formula: C17H15NO6
MW: 329.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.30
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass329.08993720
Monoisotopic Mass329.08993720
Topological Polar Surface Area116 Ų
Heavy Atom Count24
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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