Standard Compound Records

Database Entry: cq_00243

2D-Structure

3D-Structure

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Basic Information

Name:Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate
Synonyms:Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;1H-Indole-3-propanoic acid, alpha-oxo-;1H-Indole-3-propanoic acid, alpha-oxo- (9CI);3-Indolylpyroracemic acid;3-Indolylpyruvic acid;392-12-1;5-22-06-00324 (Beilstein Handbook Reference);BRN 0172966;EINECS 206-874-1;Indol-3-ylpyruvic acid;Indole-3-pyruvic acid;Indole-3-pyruvic acid monohydrate;Indolyl-3-pyruvate;NSC 88874;alpha-Oxo-1H-indole-3-propanoic acid;beta-Indolepyruvic acid;beta-Indolylpyruvic acid;3-(1H-indol-3-yl)-2-oxo-propanoic acid;HMDB00734;;indole-pyr
Molecular Weight:203.19406
Formula:C11H9NO3
CAS:392-12-1;35656-49-6
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
InChI:InChI=1/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)
Experimental Water Solubility:
Predicted Water Solubility:0.24 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.71 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00331
PubChem SID:673965
PubChem CID:803
ChemIDplus:000392121
CHEBI:29750
HMDB:
PDB Component ID:
MetaCyc ID:|INDOLE_PYRUVATE|
UM-BBD ID:
BMRB ID:|indole_3_pyruvic_acid;indole_3_pyruvic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00660 || expnmr_00699 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171616,19,511122.0N_AN_AN_A
2C3161517,18,422120.0N_AN_AN_A
3C3191817,22,733119.0N_AN_AN_A
4C3181716,21,644111.0N_AN_AN_A
5C3141323,13,366123.0N_AN_AN_A
6C2242323,20,8,95539.5N_AN_AN_A
7C4222119,21,2388127.5N_AN_AN_A
8C4212018,22,1399136.5N_AN_AN_A
9C4232214,24,2277109.5N_AN_AN_A
10C4201924,15,111010190.0N_AN_AN_A
11C4151420,12,101111163.0N_AN_AN_A
12N131214,21,21212N_AN_AN_AN_A
13O121115,11414N_AN_AN_AN_A
14O1110201313N_AN_AN_AN_A
15O109151514N_AN_AN_AN_A
16H8824N_AN_A4.66N_AN_AN_A
17H9824N_AN_A4.66N_AN_AN_A
18H5517N_AN_A6.97N_AN_AN_A
19H4416N_AN_A7.13N_AN_AN_A
20H7719N_AN_A7.58N_AN_AN_A
21H6618N_AN_A7.34N_AN_AN_A
22H3314N_AN_A6.8N_AN_AN_A
23H2213N_AN_A10.85N_AN_AN_A
24H1112N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:203.05824316
C13N14 Mass data:214.095146376
C12N15 Mass data:204.055278054
C13N15 Mass data:215.092181269

Miscellanea

Order_Status:DONE
Organism:ava; baa; ban; bar; bat; bca; bce; bcz; btk; eca; eosa; esof; ezma; ftu; lic; lil; map; rpa; sac; ser; hsa; btl; bxe; dde; dyli; ftf; ftl; ko; lma; mav; msm; pcr; reh; rfr; rha; rpb; rru; saa; syg; aful2234; anthra; asp76114; avar240292; bant260779; bant261594; bbro518; bcer1396; bcer226900; bcer288681; bjap224911; cace1488; cvio243365; deth61435; dpsy177439; dvul882; ecar218491; eco; frant; gmet269799; gsul35554; gvio251221; hmar272569; llac1360; mace188937; mbar269797; meta; mlot381; mmaz192952; msme246196; mtbcdc; mtbrv; neur228410; nfar247156; nwin323098; paer178306; pcar338963; pfur186497; pgin242619; reut264198; rpal258594; rrub269796; rsol305; saur93062; sepi176279; sepi176280; ssol2287; taci2303; tkod69014; tvol50339; afm; bbt; bra; kra; prw; rpd; sen; syx; yen
Location:Fridge C UW Box 1 B2
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_11300|
Comments: