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Roburic acid

CAT: 0013-GTR19158626-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158626-06Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Roburic acid and phenethyl-trans-ferulate inhibit COX-1 and COX-2.
CAS Number
6812-81-3
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 33.33 mg/mL (75.63 mM)
Smiles
C (=O) (CC[C@]1 ([C@@H] (CC[C@]2 ([C@@]3 (CC[C@]4 (CC[C@H] ([C@@H] ([C@H]4C3=CC[C@H]12) C) C) C) C) C) C (=C) C) C) O
Molecular Formula
C30H48O2
Molecular Weight
440.71
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Roburic Acid

Roburic acid is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and an olefinic compound.

CAS Number6812-81-3
PubChem CID12315005
IUPAC Name3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Molecular FormulaC30H48O2
Molecular Weight440.7
XLogP9.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity825
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
InChIKey
RPPYCVULPFKBOG-CSHKLQQTSA-N
Chemical Structure
2D Structure
2D structure of Roburic Acid
CAS: 6812-81-3
CID: 12315005
Formula: C30H48O2
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP39.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass440.365430770
Monoisotopic Mass440.365430770
Topological Polar Surface Area37.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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N2772-20Roburic acid
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