3-(indol-3-yl)pyruvic acid (CHEBI:29750)

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CHEBI:29750 - 3-(indol-3-yl)pyruvic acid

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ChEBI Name	3-(indol-3-yl)pyruvic acid

ChEBI ID	CHEBI:29750

Definition	A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum

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

Secondary ChEBI IDs	CHEBI:5917, CHEBI:39967, CHEBI:24817

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

Mrv0541 01271411493D

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Time for openFile(

Mrv0541 01271411493D

24 25 0 0 0 0 999 V2000

-1.3450 -0.0930 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.4830 -1.4680 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.6780 -2.0750 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.7590 -1.3340 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.6470 0.0250 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4400 0.6640 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0190 1.9710 -0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.7100 2.0670 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2450 0.8570 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1470 0.5360 0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0

1.9880 0.0820 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0

1.5070 0.0260 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0

3.4140 -0.2970 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0

4.1660 -0.7020 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0

3.8970 -0.2400 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0

5.0900 -0.9480 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0990 -0.2590 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5920 1.4250 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.1350 2.9820 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.5690 2.7140 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6460 -2.0500 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7830 -3.1390 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.6980 -1.8280 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.4950 0.5930 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

1 6 4 0 0 0 0

1 9 4 0 0 0 0

2 3 4 0 0 0 0

2 21 1 0 0 0 0

3 4 4 0 0 0 0

3 22 1 0 0 0 0

4 5 4 0 0 0 0

4 23 1 0 0 0 0

5 6 4 0 0 0 0

5 24 1 0 0 0 0

6 7 4 0 0 0 0

7 8 4 0 0 0 0

7 20 1 0 0 0 0

8 9 4 0 0 0 0

8 19 1 0 0 0 0

9 10 1 0 0 0 0

10 11 1 0 0 0 0

10 17 1 0 0 0 0

10 18 1 0 0 0 0

11 12 2 0 0 0 0

11 13 1 0 0 0 0

13 14 1 0 0 0 0

13 15 2 0 0 0 0

14 16 1 0 0 0 0

M END): 27 ms

reading 24 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

24 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Molfile

Formulae

C11H9NO3
C11H9NO3

Net Charge

Average Mass

203.19410

Monoisotopic Mass

203.05824

InChI

InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

InChIKey

RSTKLPZEZYGQPY-UHFFFAOYSA-N

SMILES

OC(=O)C(=O)Cc1c[nH]c2ccccc12

Metabolite of Species	Details
Saccharomyces cerevisiae (NCBI:txid4932)	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):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	3-(indol-3-yl)pyruvic acid (CHEBI:29750) has functional parent pyruvic acid (CHEBI:32816) 3-(indol-3-yl)pyruvic acid (CHEBI:29750) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) 3-(indol-3-yl)pyruvic acid (CHEBI:29750) has role plant metabolite (CHEBI:76924) 3-(indol-3-yl)pyruvic acid (CHEBI:29750) is a 2-oxo monocarboxylic acid (CHEBI:35910) 3-(indol-3-yl)pyruvic acid (CHEBI:29750) is a indol-3-yl carboxylic acid (CHEBI:24810) 3-(indol-3-yl)pyruvic acid (CHEBI:29750) is conjugate acid of 3-(indol-3-yl)pyruvate (CHEBI:17640)

Incoming	3-(indol-3-yl)pyruvate (CHEBI:17640) is conjugate base of 3-(indol-3-yl)pyruvic acid (CHEBI:29750)

IUPAC Name

3-(1H-indol-3-yl)-2-oxopropanoic acid

Synonyms	Sources
indole-3-pyruvic acid	ChEBI
Indolepyruvic acid	KEGG COMPOUND

Manual Xrefs	Databases
3IO	PDBeChem
C00007571	KNApSAcK
C00331	KEGG COMPOUND
ECMDB21543	ECMDB
HMDB0060484	HMDB
YMDB00169	YMDB
View more database links

Registry Numbers	Types	Sources
172966	Reaxys Registry Number	Reaxys
392-12-1	CAS Registry Number	ChemIDplus

Citations	Types	Sources
12902239	PubMed citation	Europe PMC
24445491	PubMed citation	Europe PMC
25036485	PubMed citation	Europe PMC

Last Modified

16 July 2015

CHEBI:29750 - 3-(indol-3-yl)pyruvic acid

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