Radicicol

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Systematic / IUPAC Name: (1aR,2Z,4E,14R,15aR)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[E][2]benzoxacyclotetradecine-6,12(7H)-dione

ID: Reference6224

Other Names: Monorden;
[1aS-(1aR*,2Z,4E,14*,15aR*)]-8-Chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-6H-oxireno[E][2]benzoxacyclotetradecin-6,12(7H)-dione;
6H-Oxireno[E][2]benzoxacyclotetradecin-6,12(7H)-dione, 8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-, (1aR,2Z,4E,14R,15aR)-

Formula: C18H17ClO6

Class: Endogenous Metabolites

Spectral Data

Radicicol 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 4735
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/19/2017 6:57:55 AM
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Identificators

InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChI Key WYZWZEOGROVVHK-GTMNPGAYSA-N
Canonical SMILES CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
CAS 12772575
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Other Names Monorden;
[1aS-(1aR*,2Z,4E,14*,15aR*)]-8-Chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-6H-oxireno[E][2]benzoxacyclotetradecin-6,12(7H)-dione;
6H-Oxireno[E][2]benzoxacyclotetradecin-6,12(7H)-dione, 8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-, (1aR,2Z,4E,14R,15aR)-

In Other Databases

PubChem 6323491
ChEBI CHEBI:556075; CHEBI:95237
Wikipedia Radicicol
ChemSpider 20137057
ChEMBL CHEMBL414883