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Palustric acid

CAT: 0804-HY-133593Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133593Size:1 mg
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Description
Palustric acid is a diterpenic resin acid found in Pinus nigra[1][2].
CAS Number
1945-53-5
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/palustric-acid.html
Solubility
10 mM in DMSO
Smiles
O=C([C@]1(C)CCC[C@]2(C)C3=C(CC[C@@]12[H])C=C(C(C)C)CC3)O
Molecular Formula
C20H30O2
Molecular Weight
302.45
References & Citations
[1]Kostas Ioannidis, et al. High-Throughput 1 H-Nuclear Magnetic Resonance-Based Screening for the Identification and Quantification of Heartwood Diterpenic Acids in Four Black Pine (Pinus nigra Arn.) Marginal Provenances in Greece. Molecules. 2019 Oct 7;24 (19) :3603.|[2]Katrin Geisler, et al. Modularity of Conifer Diterpene Resin Acid Biosynthesis: P450 Enzymes of Different CYP720B Clades Use Alternative Substrates and Converge on the Same Products. Plant Physiol. 2016 May;171 (1) :152-64.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Palustric acid

Palustric acid is a diterpenoid.

CAS Number1945-53-5
PubChem CID443613
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP4.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity554
SMILES
CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
InChIKey
MLBYBBUZURKHAW-MISYRCLQSA-N
Chemical Structure
2D Structure
2D structure of Palustric acid
CAS: 1945-53-5
CID: 443613
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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