Labdanolic acid

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Systematic / IUPAC Name: (3S)-5-[(1R,2R,4aS,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methylpentanoic acid

ID: Reference7789

Other Names: 1-Naphthalenepentanoic acid, decahydro-2-hydroxy-β,2,5,5,8a-pentamethyl-, (βS,1R,2R,4aS,8aS)-

Formula: C20H36O3

Spectral Data

Labdanolic 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 Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/16/2018 1:19:52 PM
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Identificators

InChI InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,19-,20+/m0/s1
InChI Key KHCCSRVJJDOANA-RQOBALISSA-N
Canonical SMILES CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CC(=O)O
CAS
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Other Names 1-Naphthalenepentanoic acid, decahydro-2-hydroxy-β,2,5,5,8a-pentamethyl-, (βS,1R,2R,4aS,8aS)-

In Other Databases

PubChem 11186394
ChEMBL CHEMBL1172637
ChemSpider 9361478