Standard Compound Records

Database Entry: cq_00103

2D-Structure

3D-Structure

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Basic Information

Name:3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyric acid;3-Methyl-2-oxobutanoate;2-Oxo-3-methylbutanoate;2-Oxoisovalerate;2-Oxoisopentanoate;alpha-Ketovaline;2-Ketovaline;2-Keto-3-methylbutyric acid
Synonyms:3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyric acid;3-Methyl-2-oxobutanoate;2-Oxo-3-methylbutanoate;2-Oxoisovalerate;2-Oxoisopentanoate;alpha-Ketovaline;2-Ketovaline;2-Keto-3-methylbutyric acid;2-Oxoisovaleric acid;3715-29-5;51828-94-5;759-05-7;Butanoic acid, 3-methyl-2-oxo-;EINECS 212-065-4;alpha-Ketoisovalerate;alpha-Ketoisovaleric acid;3-methyl-2-oxo-butanoic acid;HMDB00019;;a-Ketoisovaleric acid;2-Ketoisovalerate;2-Ketoisovaleric acid;2-Oxo-3-methylbutanoic acid;2-Oxo-3-methylbutyrate;2-Oxo-3-methylbutyric acid;2-keto-3-Methylbutyrate;3-Methyl-2-oxobutyrate;3-methyl-2-oxo-Butanoate;3-methyl-2-oxo-Butyrate;3-methyl-2-oxo-Butyric acid;Dimethylpyruvate;Dimethylpyruvic acid;Isopropylglyoxylate;Isopropylglyoxylic acid;Ketovaline;a-Ketoisovalerate;a-Oxo-b-methylbutyrate;a-Oxo-b-methylbutyric acid;a-Oxoisovalerate;a-Oxoisovaleric acid;a-keto-Isovalerate;a-keto-Isovaleric acid;a-keto-b-Methylbutyrate;a-keto-b-Methylbutyric acid;3-Methyl-2-oxobutinoic acid;2-keto-isovalerate;alpha-keto-isovaleric acid;alpha-ketoisopentanoic acid;alpha-keto-isovalerate;alpha-oxoisovalerate;alpha-keto-valine
Molecular Weight:116.11522
Formula:C5H8O3
CAS:3715-29-5;51828-94-5;759-05-7
Isomeric SMILES:CC(C)C(=O)C(=O)O
Canonical SMILES:CC(C)C(=O)C(=O)O
InChI:InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 29.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.49 [Predicted by ALOGPS]; 0.1 [Predicted by PubChem via XLOGP]; -0.33 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00141
PubChem SID:207009
PubChem CID:49
ChemIDplus:000759057
CHEBI:16530
HMDB:|HMDB00019|
PDB Component ID:|KIV|
MetaCyc ID:|2-KETO-ISOVALERATE|
UM-BBD ID:
BMRB ID:|methyl_oxobutanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00094 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00019||

HMDB_EXPERIMENTAL_HSQC: HMDB00019||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413816,12,1044193.5N_AN_AN_A
2C3161013,14,15,83329.1N_AN_AN_A
3C412713,11,955163.0N_AN_AN_A
4O1051366N_AN_AN_AN_A
5C114916,2,3,41117.9N_AN_AN_A
6C115916,5,6,72117.9N_AN_AN_A
7O11612,177N_AN_AN_AN_A
8O941287N_AN_AN_AN_A
9H8316N_AN_A2.7N_AN_AN_A
10H2214N_AN_A1.12N_AN_AN_A
11H3214N_AN_A1.12N_AN_AN_A
12H4214N_AN_A1.12N_AN_AN_A
13H5215N_AN_A1.12N_AN_AN_A
14H6215N_AN_A1.12N_AN_AN_A
15H7215N_AN_A1.12N_AN_AN_A
16H1111N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00019||

C12N14 Mass data:116.047344123
C13N14 Mass data:121.064118312
C12N15 Mass data:116.047344123
C13N15 Mass data:121.064118312

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; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; el; a; emtr; eosa; epba; eppa; epta; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; 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; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mth; mtu; neq; ne; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; 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; sfx; sha; sil; sma; sm; 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; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dre; dvl; eci; ecp; ecsv; elsa; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; neu; nha; nmu; nse; 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; sme; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; 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; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; 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; lxyl281090; mace188937; mbar269797; mcap243233; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mpen28227; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; 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; 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; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; 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; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gga; gtn; gur; har; hip; hiq; kra; lbj; lbl; lbu; 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; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: