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Acetylshikonin

PropertiesImage
MNX_IDMNXM40109 Image of MNXM40109
referencechebi:81069
formulaC18H18O6
global charge0
mol weight330.336
InChIKeyWNFXUXZJJKTDOZ-UHFFFAOYSA-N
InChIInChI=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
SMILESCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C1=O)C(O)=CC=C2O
MNX internals
InChI (mnx)InChI=1/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? Image of MNXM40109
SMILES (mnx)[CH3:1][C:9]([CH3:2])=[CH:4][CH2:7][CH:15]([C:11]1=[CH:8][C:14](=[O:22])[C:16]2=[C:12]([OH:20])[CH:5]=[CH:6][C:13]([OH:21])=[C:17]2[C:18]1=[O:23])[O:24][C:10]([CH3:3])=[O:19]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:81069
chebi:81069
kegg.compound:C17413
keggC:C17413
WNFXUXZJJKTDOZ-UHFFFAOYSA-N 		Acetylshikonin
hmdb:HMDB0247936
WNFXUXZJJKTDOZ-UHFFFAOYSA-N 		Acetylshikonin
(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl acetate
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetic acid
1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
Acetylshikonin, (+-)-isomer
Acetylshikonin, (R)-isomer
Acetylshikonin, (S)-isomer
acetylshikonin

seed.compound:cpd17544
seedM:cpd17544
WNFXUXZJJKTDOZ-UHFFFAOYSA-N 		Acetylshikonin
acetylshikonin

metacyc.compound:CPD-19545
metacycM:CPD-19545
WNFXUXZJJKTDOZ-UHFFFAOYSA-N 		acetylshikonin

keggC:M_C17413
seedM:M_cpd17544 		secondary/obsolete/fantasy identifier