Shikonin

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Systematic / IUPAC Name: 5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-penten-1-yl]-1,4-naphthoquinone

ID: Reference6233

Other Names: (+)-Shikonin;
Isoarnebin 4;
Tokyo violet;
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione;
1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]- ; more

Formula: C16H16O5

Class: Endogenous Metabolites Natural Products/Medicines

Spectral Data

Shikonin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 2262
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/19/2017 2:47:51 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChI Key NEZONWMXZKDMKF-SNVBAGLBSA-N
Canonical SMILES CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
CAS 517895
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Other Names (+)-Shikonin;
Isoarnebin 4;
Tokyo violet;
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione;
1,4-Naphthalenedione, 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-3-pentenyl]-;
5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-naphthoquinone;
5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;
C.I. 75535 ;
NSC 252844

In Other Databases

ChEMBL CHEMBL9470
ChEBI CHEBI:81068
ChemSpider 420739
KEGG C17412
PubChem 479503