Gambogic acid

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Systematic / IUPAC Name: (2Z)-4-[(1S,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15 02,19 04,13 06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-2-butenoic acid

ID: Reference5876

Other Names: β-Guttiferin;
(-)-Gambogic acid;
R-Gambogic acid;
GA

Formula: C38H44O8

Class: Endogenous Metabolites

Spectral Data

Gambogic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/1/2016 12:01:08 PM
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Identificators

InChI InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
InChI Key GEZHEQNLKAOMCA-RRZNCOCZSA-N
Canonical SMILES CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C
CAS 2752650
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Other Names β-Guttiferin;
(-)-Gambogic acid;
R-Gambogic acid;
GA

In Other Databases

ChEBI CHEBI:67521
ChEMBL CHEMBL555017
PubChem 9852185
Wikipedia Gambogic_acid
ChemSpider 8027898