2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone (CHEBI:89489)

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ChEBI Name	2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone

ChEBI ID	CHEBI:89489

ChEBI ASCII Name	2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone

Definition	A member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C18H18O4

Net Charge

Average Mass

298.334

Monoisotopic Mass

298.12051

InChI

InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7+

InChIKey

BCNIZSHMXASUGF-YRNVUSSQSA-N

SMILES

C(CC/C(=C/CC=1C(C=2C=CC=CC2C(C1C)=O)=O)/C)(=O)O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

ChEBI Ontology
Outgoing	2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone (CHEBI:89489) has role human urinary metabolite (CHEBI:84087) 2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone (CHEBI:89489) is a 1,4-naphthoquinones (CHEBI:132142) 2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone (CHEBI:89489) is a monocarboxylic acid (CHEBI:25384)

IUPAC Name

(4E)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid

Synonyms	Sources
(4E)-4-methyl-6-(3-methyl-1,4-naphthoquinon-2-yl)hex-4-enoic acid	ChEBI
trans-2-methyl-3-(5'-carboxy-3'-methylpent-2'-enyl)-1,4-naphthoquinone	ChEBI

Last Modified

22 June 2017