Obacunoic acid

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Systematic / IUPAC Name: (2Z)-3-[(3S,3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(3-Furyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]acrylic acid

ID: Reference3492

Other Names:

Formula: C26H32O8

Class: Endogenous Metabolites Natural Products/Medicines

Spectral Data

Obacunoic 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 Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 3967
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/15/2015 11:39:58 AM
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Identificators

InChI InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
InChI Key GUIYORVNNIUEBH-SXMAHZFBSA-N
Canonical SMILES CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O
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Other Names

In Other Databases

ChEMBL CHEMBL1865426
PubChem 44144270
ChemSpider 26625637