Ferutinin

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Systematic / IUPAC Name: (3R,3aS,4S,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate

ID: Reference5874

Other Names: 4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en;
[(3R,3aS,4S,8aR)-3-Hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate;
Benzoic acid, 4-hydroxy, (3R,3aS,4S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester;
Jaeschkeanadiol p-hydroxybenzoate

Formula: C22H30O4

Class: Endogenous Metabolites

Spectral Data

Ferutinin 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 9:59:39 AM
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Identificators

InChI InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChI Key CYSHNJQMYORNJI-YUVXSKOASA-N
Canonical SMILES CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C
CAS 41743446
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Other Names 4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en;
[(3R,3aS,4S,8aR)-3-Hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate;
Benzoic acid, 4-hydroxy, (3R,3aS,4S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester;
Jaeschkeanadiol p-hydroxybenzoate

In Other Databases

ChemIDPlus 041743446
PubChem 354654
ChEMBL CHEMBL465040
ChemSpider 314817