Standard Compound Records

Database Entry: cq_00240

2D-Structure

3D-Structure

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Basic Information

Name:L-Kynurenine;3-Anthraniloyl-L-alanine
Synonyms:L-Kynurenine;3-Anthraniloyl-L-alanine;2922-83-0;CCRIS 4425;Kynurenine, L-;(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid;HMDB00183;;(S)-a,2-diamino-g-oxo-Benzenebutanoate;(S)-a,2-diamino-g-oxo-Benzenebutanoic acid;(S)-alpha,2-diamino-gamma-oxo-Benzenebutanoate;(S)-alpha,2-diamino-gamma-oxo-Benzenebutanoic acid;2-Amino-4-(2-aminophenyl)-4-oxobutanoate;2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid;Kynurenin;Kynurenine;L-3-(o-Aminobenzoyl)alanine;L-Kynurenine free base;2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid
Molecular Weight:208.21388
Formula:C10H12N2O3
CAS:2922-83-0;343-65-7
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N
Canonical SMILES:C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
InChI:InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1.69 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.92 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00328
PubChem SID:746480
PubChem CID:161166
ChemIDplus:002922830
CHEBI:16946
HMDB:|HMDB00183|
PDB Component ID:
MetaCyc ID:|L-KYNURENINE|
UM-BBD ID:
BMRB ID:|L_kynurenine|

NMR related

MMCD Experimental_NMR: expnmr_00160 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00183||

HMDB_PREDICTED_HNMR: HMDB00183 ||

HMDB_PREDICTED_CNMR: HMDB00183 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201719,22,711118.5N_AN_AN_A
2C3191620,21,622134.0N_AN_AN_A
3C3221920,25,933129.5N_AN_AN_A
4C3211819,24,844116.0N_AN_AN_A
5C2262327,23,10,115547.9N_AN_AN_A
6C4252222,24,2366118.0N_AN_AN_A
7C4242121,25,1677149.5N_AN_AN_A
8C3272426,18,17,128851.3N_AN_AN_A
9C4232026,25,1499200.0N_AN_AN_A
10C4181527,15,131010175.0N_AN_AN_A
11N161324,2,31111N_AN_AN_AN_A
12N171427,4,51212N_AN_AN_AN_A
13O151218,11414N_AN_AN_AN_A
14O1411231313N_AN_AN_AN_A
15O1310181514N_AN_AN_AN_A
16H10826N_AN_A2.915N_AN_AN_A
17H11826N_AN_A3.165N_AN_AN_A
18H12927N_AN_A4.03N_AN_AN_A
19H7520N_AN_A6.65N_AN_AN_A
20H6419N_AN_A7.03N_AN_AN_A
21H9722N_AN_A7.57N_AN_AN_A
22H8621N_AN_A6.54N_AN_AN_A
23H2216N_AN_A5.85N_AN_AN_A
24H3216N_AN_A5.85N_AN_AN_A
25H4317N_AN_A8.81N_AN_AN_A
26H5317N_AN_A8.81N_AN_AN_A
27H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00183||

C12N14 Mass data:208.084792262
C13N14 Mass data:218.11834064
C12N15 Mass data:210.078862048
C13N15 Mass data:220.112410426

Miscellanea

Order_Status:DONE
Organism:ago; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bja; bpa; bpe; btk; bur; cal; cca; cel; cme; cne; cps; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; dfru; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ebna; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezm; gka; hma; hsa; lpf; lpn; lpp; map; mlo; mmu; nph; oih; pfl; pst; reu; rno; rpa; rsp; sce; sil; xac; xcb; xcc; xcv; xoo; aba; bma; bpm; bps; bte; btl; chu; ecsv; emte; esja; gfo; ko; lma; mxa; pat; pol; ptr; rde; reh; rha; rme; ssc; tbr; tcr; xla; xtr; afer243159; aful2234; agro; anthra; apha212042; asp62977; asp76114; avar240292; bant260779; bant261594; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bgar290434; bhal86665; bjap224911; blic279010; bmal243160; bmel29459; bpar519; bper520; bpse28450; bsub1423; bsui204722; btha57975; cace1488; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjej192222; cper1502; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; ecan269484; echa205920; erum302405; fnuc190304; gkau235909; hhep235279; hpyl85963; hsp64091; human; iloi283942; ljoh257314; llac1360; lpne272624; lxyl281090; meta; mgen2097; mhyo295358; mjan243232; mlep1769; mlot381; mpen28227; mpul2107; msme246196; mthe187420; mxan246197; neur228410; nmul323848; noce323261; nwin323098; oihe182710; paer287; parc259536; pgin242619; phal326442; pint246198; pmar59919; pmar74546; pmar74547; psp117; psyr223283; ptor263820; reut264198; rpal258594; rpro782; rrub269796; rsol305; rsph272943; saur93062; save227882; selo1140; sent295319; sent90370; sepi176280; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; styp99287; taci2303; tcru317025; tden292415; tten119072; tvol50339; uure2130; vcho243277; vfis312309; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; afm; ani; aor; bam; bbt; bcn; bml; bmn; bmv; bpd; bpl; bra; bxe; cfa; cfe; dge; fjo; fps; gga; jan; lip; mmr; pap; pau; pic; sen; sit; spu; stp; xom
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_01102|
Comments: