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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H18O6
Molecular Weight 330.3319
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACETYLSHIKONIN

SMILES

CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(O)C=CC(O)=C2C1=O

InChI

InChIKey=WNFXUXZJJKTDOZ-OAHLLOKOSA-N
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C18H18O6
Molecular Weight 330.3319
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:49:18 GMT 2025
Edited
by admin
on Mon Mar 31 21:49:18 GMT 2025
Record UNII
ST04094S3X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACETYLSHIKONIN
Common Name English
NSC-110199
Preferred Name English
1,4-NAPHTHALENEDIONE, 2-(1-(ACETYLOXY)-4-METHYL-3-PENTENYL)-5,8-DIHYDROXY-, (R)-
Systematic Name English
(+)-5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-1,4-
Common Name English
1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYL-3-PENTENYL)-, 2-ACETATE, (+)-
Common Name English
Code System Code Type Description
FDA UNII
ST04094S3X
Created by admin on Mon Mar 31 21:49:18 GMT 2025 , Edited by admin on Mon Mar 31 21:49:18 GMT 2025
PRIMARY
CAS
24502-78-1
Created by admin on Mon Mar 31 21:49:18 GMT 2025 , Edited by admin on Mon Mar 31 21:49:18 GMT 2025
PRIMARY
NSC
110199
Created by admin on Mon Mar 31 21:49:18 GMT 2025 , Edited by admin on Mon Mar 31 21:49:18 GMT 2025
PRIMARY
PUBCHEM
479501
Created by admin on Mon Mar 31 21:49:18 GMT 2025 , Edited by admin on Mon Mar 31 21:49:18 GMT 2025
PRIMARY
EPA CompTox
DTXSID901317360
Created by admin on Mon Mar 31 21:49:18 GMT 2025 , Edited by admin on Mon Mar 31 21:49:18 GMT 2025
PRIMARY