Sclerotiorin

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Systematic / IUPAC Name: (7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate

ID: Reference6220

Other Names: (+)-Sclerotiorin;
{R-[R*,S*-(E,E)]}-7-(Acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6H-2-benzopyrane-6,8(7H)-dione ;
(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisochromen-7-yl acetate ;
6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-7-methyl-, (7R);
6H-2-Benzopyrane-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-, {R-[R*,S*-(E,E)]}-

Formula: C21H23ClO5

Class: Endogenous Metabolites

Spectral Data

Sclerotiorin 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 3369
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/17/2017 2:32:12 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1
InChI Key SWJLTKXURNHVHE-UPWXJBBJSA-N
Canonical SMILES CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl
CAS 549235
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Other Names (+)-Sclerotiorin;
{R-[R*,S*-(E,E)]}-7-(Acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6H-2-benzopyrane-6,8(7H)-dione ;
(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisochromen-7-yl acetate ;
6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-7-methyl-, (7R);
6H-2-Benzopyrane-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-, {R-[R*,S*-(E,E)]}- ;
7-(Acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6H-2-benzopyran-6,8(7H)-dione

In Other Databases

Wikipedia Sclerotiorin
ChemIDPlus 000549235
ChemSpider 4940697
ChEMBL CHEMBL1095515
PubChem 6436015