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Agathic acid

CAT: 0013-GTR19224014-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224014-02Size:50 mg
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Description
This product is the agathic acid metabolite derived from isocupressic acid. It serves as a key biochemical reference standard for investigating diterpenoid metabolism and toxicology, particularly in studies related to livestock abortifacient compounds and plant defense mechanisms.
CAS Number
640-28-8
Smiles
[H][C@@]12CCC (=C) [C@H] (CC\C (C) =C\C (O) =O) [C@@]1 (C) CCC[C@]2 (C) C (O) =O
Molecular Formula
C20H30O4
Molecular Weight
334.456
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Agathic Acid

agathic acid has been reported in Chromocleista, Copaifera, and other organisms with data available.

CAS Number640-28-8
PubChem CID6436877
IUPAC Name(1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Molecular FormulaC20H30O4
Molecular Weight334.4
XLogP4.8
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity576
SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
InChI
InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1
InChIKey
QYCOHMYDSOZCQD-GWEOMKHGSA-N
Chemical Structure
2D Structure
2D structure of Agathic Acid
CAS: 640-28-8
CID: 6436877
Formula: C20H30O4
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass334.21440943
Monoisotopic Mass334.21440943
Topological Polar Surface Area74.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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