Standard Compound Records

Database Entry: cq_00075

2D-Structure

3D-Structure

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Basic Information

Name:2-Oxobutanoate;2-Ketobutyric acid;2-Oxobutyric acid;2-Oxobutyrate;2-Oxobutanoic acid
Synonyms:2-Oxobutanoate;2-Ketobutyric acid;2-Oxobutyric acid;2-Oxobutyrate;2-Oxobutanoic acid;2013-26-5;3-Methylpyruvic acid;600-18-0;BUTANOIC ACID, 2-OXO-;Butyric acid, 2-oxo-;EINECS 209-986-9;FEMA No. 3723;Formic acid, propionyl-;Ketobutyrate;NSC 60533;Pyruvic acid, methyl-;alpha-Ketobutric acid;alpha-Ketobutyric acid;alpha-Oxo-n-butyric acid;alpha-Oxobutyrate;2-oxobutanoic acid;HMDB00005;alpha-Ketobutyrate;2-Ketobutanoate;2-Ketobutanoic acid;2-Oxo-Butanoate;2-Oxo-Butanoic acid;2-Oxo-n-butyrate;2-Oxo-n-butyric acid;2-oxo-Butyrate;2-oxo-Butyric acid;3-Methylpyruvate;Oxobutyrate;Propionylformate;Propionylformic acid;alpha-Keto-n-butyrate;alpha-Keto-n-butyric acid;alpha-Ketobutrate;alpha-Oxo-n-butyrate;b-Ketobutyrate;b-Ketobutyric acid;b-Oxo-n-butyrate;b-Oxo-n-butyric acid;b-Oxobutyrate;b-Oxobutyric acid;b-keto-n-Butyrate;b-keto-n-Butyric acid;methyl-Pyruvate;methyl-Pyruvic acid;propionyl-formate;propionyl-formic acid;2-ketobutyrate;alpha-oxobutyric acid;2-keto-butyrate
Molecular Weight:102.08864
Formula:C4H6O3
CAS:2013-26-5;600-18-0
Isomeric SMILES:CCC(=O)C(=O)O
Canonical SMILES:CCC(=O)C(=O)O
InChI:InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Experimental Water Solubility:119 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 80.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.07 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]; -0.75 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00109
PubChem SID:197406
PubChem CID:58
ChemIDplus:000600180
CHEBI:30831
HMDB:|HMDB00005||HMDB06544|
PDB Component ID:|2KT|
MetaCyc ID:|2-OXOBUTANOATE|
UM-BBD ID:|c0360|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00349 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00005||

HMDB_EXPERIMENTAL_HSQC: HMDB00005||

HMDB_PREDICTED_HNMR: HMDB00005 ||

HMDB_PREDICTED_CNMR: HMDB00005 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C112913,2,3,4118.2N_AN_AN_A
2C2131012,11,5,62223.8N_AN_AN_A
3C411813,10,833195.0N_AN_AN_A
4C410711,9,744163.0N_AN_AN_A
5O9610,166N_AN_AN_AN_A
6O741076N_AN_AN_AN_A
7O851155N_AN_AN_AN_A
8H2212N_AN_A1.07N_AN_AN_A
9H3212N_AN_A1.07N_AN_AN_A
10H4212N_AN_A1.07N_AN_AN_A
11H5313N_AN_A3.56N_AN_AN_A
12H6313N_AN_A3.56N_AN_AN_A
13H119N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00005|| HMDB06544||

C12N14 Mass data:102.031694059
C13N14 Mass data:106.04511341
C12N15 Mass data:102.031694059
C13N15 Mass data:106.04511341

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; dag; 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; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; es; f; estu; etae; evvi; ezma; fnu; ftu; gga; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; n; u; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfo; pfu; 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; sfx; sha; sil; sma; sme; s; u; 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; ajs; art; azo; baf; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; daga; dde; dge; dsy; dvl; eci; ecp; ecsv; eli; emte; esja; esof; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hdu; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; neu; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; smu; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; dno; dpkn; drm; ecv; ent; fjo; fps; gur; har; hbu; hip; hiq; kra; lbj; lbl; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mla; 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; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tet; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 A4
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: