Standard Compound Records

Database Entry: cq_00808

2D-Structure

3D-Structure

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Basic Information

Name:3-(4-Hydroxyphenyl)pyruvate;4-Hydroxyphenylpyruvate;p-Hydroxyphenylpyruvic acid
Synonyms:3-(4-Hydroxyphenyl)pyruvate;4-Hydroxyphenylpyruvate;p-Hydroxyphenylpyruvic acid;(P-HYDROXYPHENYL)PYRUVIC ACID;156-39-8;3-(4-Hydroxyphenyl)pyruvic acid;3-(p-Hydroxyphenyl)-2-oxopropanoic acid;3-(p-Hydroxyphenyl)pyruvic acid;4-10-00-03630 (Beilstein Handbook Reference);4-Hydroxy alpha-oxobenzenepropanoic acid;4-Hydroxyphenylpyruvic acid;BRN 2691632;Benzenepropanoic acid, 4-hydroxy-alpha-oxo- (9CI);EINECS 205-852-9;NSC 100738;Pyruvic acid, p-hydroxyphenyl-;Testacid;Testacide;3-(4-hydroxyphenyl)-2-oxo-propanoic acid;HMDB00707;;Hydroxyphenylpyruvic acid;(p-Hydroxyphenyl)pyruvate;(p-hydroxyphenyl)-Pyruvate;(p-hydroxyphenyl)-Pyruvic acid;3-(4-Hydroxyphenyl)-2-oxopropionate;3-(4-Hydroxyphenyl)-2-oxopropionic acid;3-(p-Hydroxyphenyl)-2-oxopropionate;3-(p-Hydroxyphenyl)-2-oxopropionic acid;3-(p-Hydroxyphenyl)pyruvate;4-Hydroxy-a-oxobenzenepropanoate;4-Hydroxy-a-oxobenzenepropanoic acid;HPPA;Hydroxyphenylpyruvate;p-hydroxyphenylpyruvic;Benzenepropanoic acid, 4-hydroxy-a-oxo-;p-hydroxyphenylpyruvate
Molecular Weight:180.15742
Formula:C9H8O4
CAS:156-39-8
Isomeric SMILES:C1=CC(=CC=C1CC(=O)C(=O)O)O
Canonical SMILES:C1=CC(=CC=C1CC(=O)C(=O)O)O
InChI:InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
Experimental Water Solubility:
Predicted Water Solubility:1.47 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.12 [Predicted by ALOGPS]; 0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01179
PubChem SID:152264
PubChem CID:979
ChemIDplus:000156398
CHEBI:15999
HMDB:|HMDB00707|
PDB Component ID:|ENO|
MetaCyc ID:|P-HYDROXY-PHENYLPYRUVATE|
UM-BBD ID:|c0235|
BMRB ID:|3_4_Hydroxyphenyl_pyruvate|

NMR related

MMCD Experimental_NMR: expnmr_00264 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00707||

HMDB_EXPERIMENTAL_HSQC: HMDB00707||

HMDB_PREDICTED_HNMR: HMDB00707 ||

HMDB_PREDICTED_CNMR: HMDB00707 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151113,20,511131.0N_AN_AN_A
2C3161114,20,621131.0N_AN_AN_A
3C3131015,19,333116.5N_AN_AN_A
4C3141016,19,443116.5N_AN_AN_A
5C2211620,18,7,85545.8N_AN_AN_A
6C4201515,16,2166128.0N_AN_AN_A
7C4191413,14,1277157.5N_AN_AN_A
8C4181321,17,1088190.0N_AN_AN_A
9C4171218,11,999163.0N_AN_AN_A
10O12919,21010N_AN_AN_AN_A
11O11817,11212N_AN_AN_AN_A
12O107181111N_AN_AN_AN_A
13O96171312N_AN_AN_AN_A
14H7521N_AN_A4.78N_AN_AN_A
15H8521N_AN_A4.78N_AN_AN_A
16H5415N_AN_A6.89N_AN_AN_A
17H6416N_AN_A6.89N_AN_AN_A
18H3313N_AN_A6.61N_AN_AN_A
19H4314N_AN_A6.61N_AN_AN_A
20H2212N_AN_A9.83N_AN_AN_A
21H1111N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00707||

C12N14 Mass data:180.042258745
C13N14 Mass data:189.072452285
C12N15 Mass data:180.042258745
C13N15 Mass data:189.072452285

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; 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; sfl; fx; 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; tbd; 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; ade; aeh; aha; ajs; aph; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; 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; mes; mfa; mgm; mhu; mmr; msm; mst; mta; mtc; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfx; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tbr; tcx; tdn; ter; xla; xtr; ypa; ypm; ypn; aaeo63363; afer243159; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; cace1488; caulo; cblo203907; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; dvul882; ecar218491; ecol83334-1; ecoo157; efae226185; frant; gkau235909; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hmar272569; hpyl85963; human; iloi283942; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pflu205922; pfur186497; phal326442; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent90370; sepi176279; sepi176280; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; dpkn; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gur; har; hbu; hip; hiq; kra; lbj; lip; llm; mbb; mbu; mem; mmc; mms; mmw; mpt; msi; nis; nmc; oan; ots; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; rci; rsh; rsq; rxy; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; swo; syr; syx; tan; tet; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: