Standard Compound Records

Database Entry: cq_00120

2D-Structure

3D-Structure

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Basic Information

Name:Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate
Synonyms:Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;114-76-1;156-06-9;2-Oxo-3-phenylpropanic acid;3-Phenylpyruvic acid;51828-93-4;Benzenepropanoic acid, alpha-oxo-;EINECS 205-847-1;PHENYLPYRUVIC ACID;2-oxo-3-phenyl-propanoic acid;HMDB00205;;2-Hydroxy-3-phenylpropenoate;2-Hydroxy-3-phenylpropenoic acid;2-Oxo-3-phenylpropanoate;2-Oxo-3-phenylpropanoic acid;3-Phenyl-2-oxopropanoic acid;3-Phenylpyruvate;Phenylpyroracemate;Phenylpyroracemic acid;alpha-Ketohydrocinnamate;b-Phenylpyruvate;b-Phenylpyruvic acid
Molecular Weight:164.15802
Formula:C9H8O3
CAS:114-76-1;156-06-9;51828-93-4
Isomeric SMILES:C1=CC=C(C=C1)CC(=O)C(=O)O
Canonical SMILES:C1=CC=C(C=C1)CC(=O)C(=O)O
InChI:InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Experimental Water Solubility:112 mg/mL [HMP experimental]
Predicted Water Solubility:0.972 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.30 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00166
PubChem SID:152259
PubChem CID:997
ChemIDplus:000156069
CHEBI:30851
HMDB:|HMDB00205|
PDB Component ID:|PPY|
MetaCyc ID:|PHENYL-PYRUVATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00203 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00205||

HMDB_PREDICTED_HNMR: HMDB00205 ||

HMDB_PREDICTED_CNMR: HMDB00205 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312913,14,211127.5N_AN_AN_A
2C3131012,15,322129.5N_AN_AN_A
3C3141012,16,432129.5N_AN_AN_A
4C3151113,19,544129.5N_AN_AN_A
5C3161114,19,654129.5N_AN_AN_A
6C2201519,18,7,86645.8N_AN_AN_A
7C4191415,16,2077135.5N_AN_AN_A
8C4181320,17,1088190.0N_AN_AN_A
9C4171218,11,999163.0N_AN_AN_A
10O11817,11111N_AN_AN_AN_A
11O107181010N_AN_AN_AN_A
12O96171211N_AN_AN_AN_A
13H7520N_AN_A4.78N_AN_AN_A
14H8520N_AN_A4.78N_AN_AN_A
15H2212N_AN_A7.25N_AN_AN_A
16H3313N_AN_A7.27N_AN_AN_A
17H4314N_AN_A7.27N_AN_AN_A
18H5415N_AN_A7.06N_AN_AN_A
19H6416N_AN_A7.06N_AN_AN_A
20H1111N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:164.047344123
C13N14 Mass data:173.077537663
C12N15 Mass data:164.047344123
C13N15 Mass data:173.077537663

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehv; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; tc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; fl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; pm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; ech; eci; ecp; ecsv; ehvu; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtc; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfl; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; xla; xtr; ypa; ypm; ypn; aaeo63363; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hinf71421; hmar272569; hsp64091; human; iloi283942; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; paer178306; paer287; parc259536; pcar338963; pflu205922; pfur186497; phal326442; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; har; hbu; hip; hiq; kra; lbj; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppd; ppf; prw; pvi; rci; rma; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: