Standard Compound Records

Database Entry: cq_00186

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Prephenate;Prephenic acid
Synonyms:Prephenate;Prephenic acid;1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid;126-49-8;2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-;1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
Molecular Weight:226.1828
Formula:C10H10O6
CAS:126-49-8
Isomeric SMILES:C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
Canonical SMILES:C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
InChI:InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.82 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00254
PubChem SID:737920
PubChem CID:1028
ChemIDplus:000126498
CHEBI:29934
HMDB:
PDB Component ID:|PRE|
MetaCyc ID:|PREPHENATE|
UM-BBD ID:
BMRB ID:|prephenic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00107 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4262124,20,21,22101048.950.060N_AN_A
2C2241926,23,8,95533.848.206N_AN_A
3C3201626,18,633121.0132.373N_AN_A
4C3211626,19,743121.0132.125N_AN_A
5C4221726,15,1299177.0183.334N_AN_A
6C4231824,17,1377195.0204.463N_AN_A
7C3181520,25,411131.5145.186N_AN_A
8C3191521,25,521131.5146.468N_AN_A
9O151222,21515N_AN_AN_AN_A
10O129221615N_AN_AN_AN_A
11C4171423,14,1188163.0166.706N_AN_A
12O1310231212N_AN_AN_AN_A
13C3252018,19,16,106672.169.597N_AN_A
14O141117,11313N_AN_AN_AN_A
15O118171413N_AN_AN_AN_A
16O161325,31111N_AN_AN_AN_A
17H10725N_AN_A4.596.155N_AN_A
18H8624N_AN_A3.794.183N_AN_A
19H9624N_AN_A3.793.691N_AN_A
20H6520N_AN_A5.927.359N_AN_A
21H7521N_AN_A5.927.299N_AN_A
22H4418N_AN_A5.837.405N_AN_A
23H5419N_AN_A5.837.870N_AN_A
24H2215N_AN_A12.356.534N_AN_A
25H1114N_AN_A12.557.704N_AN_A
26H3316N_AN_A2.00.383N_AN_A

Mass Spectra related

C12N14 Mass data:226.047738054
C13N14 Mass data:236.081286432
C12N15 Mass data:226.047738054
C13N15 Mass data:236.081286432

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; 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; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; cta; ctc; cte; cvi; daga; da; dcgr; dcnb; ddha; deh; det; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; ilo; lic; lil; lin; lla; lmf; lmo; lpl; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mpa; msu; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfl; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; 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; tbd; tde; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; art; azo; bam; bcc; bch; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dar; dde; dge; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; pis; plt; pmi; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sat; sbo; sdy; sgl; she; shm; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; aaeo63363; afer243159; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; 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; hpyl85963; hsp64091; 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; pacn267747; paer287; parc259536; pcar338963; pfa; 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; 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; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; 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; cha; cjd; cjj; ckl; csc; cth; deb; dno; drm; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gur; har; hip; hiq; kra; lbj; lbu; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sao; sbl; sdn; sen; sfr; sfv; shn; smd; ssa; stp; sun; swi; syr; syx; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:
Comments: