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5C-aglycone

PropertiesImage
MNX_IDMNXM38405 Image of MNXM38405
referencechebi:89486
formulaC16H16O4
global charge0
mol weight272.3
InChIKeyALLYVKRLOHDVKI-UHFFFAOYSA-N
InChIInChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
SMILESCC1=C(CCC(C)C(=O)O)C(=O)C2=CC=CC=C2C1=O
MNX internals
InChI (mnx)InChI=1/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)/t9? Image of MNXM38405
SMILES (mnx)[CH3:1][CH:9]([CH2:7][CH2:8][C:11]1=[C:10]([CH3:2])[C:14](=[O:17])[C:12]2=[CH:5][CH:3]=[CH:4][CH:6]=[C:13]2[C:15]1=[O:18])[C:16](=[O:19])[OH:20]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:89486
chebi:89486
ALLYVKRLOHDVKI-UHFFFAOYSA-N 		5C-aglycone
1,4-Dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoate
1,4-Dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoic acid
2-Methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone
2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone
2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinone
2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone
2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid

metacyc.compound:CPD-21316
metacycM:CPD-21316
seed.compound:cpd35863
seedM:cpd35863
ALLYVKRLOHDVKI-UHFFFAOYSA-M 		2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoate
hmdb:HMDB0004810
ALLYVKRLOHDVKI-UHFFFAOYSA-N 		5C-aglycone
1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoate
1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoic acid
2-Methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone
2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone
2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinone
2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone
2-Methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoate
2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid
5c-aglycone
Phylloquinone aglycone II
Vitamin K1 aglycone II

hmdb:HMDB04810
seedM:M_cpd35863 		secondary/obsolete/fantasy identifier