Standard Compound Records

Database Entry: cq_00170

2D-Structure

3D-Structure

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Basic Information

Name:4-Methyl-2-oxopentanoate;2-Oxoisocaproate
Synonyms:4-Methyl-2-oxopentanoate;2-Oxoisocaproate;2-KETOISOCAPROIC ACID;4-Methyl-2-oxopentanoic acid;4-Methyl-2-oxovaleric acid;4502-00-5;51828-95-6;816-66-0;EINECS 212-435-5;Pentanoic acid, 4-methyl-2-oxo-;alpha-Ketoisocaproic acid;4-methyl-2-oxo-pentanoic acid;HMDB00695;;Ketoleucine;2-Ketoisocaproate;2-Oxo-4-methylpentanoate;2-Oxo-4-methylpentanoic acid;2-Oxo-4-methylvalerate;2-Oxo-4-methylvaleric acid;2-Oxoisocaproic acid;2-Oxoleucine;2-keto-4-Methylvalerate;2-keto-4-Methylvaleric acid;4-methyl-2-oxo-Valerate;4-methyl-2-oxo-Valeric acid;Methyloxovalerate;Methyloxovaleric acid;a-Ketoisocaproate;a-Ketoisocaproic acid;a-Ketoisocapronate;a-Ketoisocapronic acid;a-Oxoisocaproate;a-Oxoisocaproic acid;ketoisocaproate;oxoisocaproate;2-keto-4-methyl-pentanoate;alpha-ketoisocaproate;alpha-oxoisocaproate
Molecular Weight:130.1418
Formula:C6H10O3
CAS:4502-00-5;51828-95-6;816-66-0
Isomeric SMILES:CC(C)CC(=O)C(=O)O
Canonical SMILES:CC(C)CC(=O)C(=O)O
InChI:InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Experimental Water Solubility:32 mg/mL [HMP experimental]
Predicted Water Solubility:1.73 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.49 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00233
PubChem SID:156511
PubChem CID:70
ChemIDplus:000816660
CHEBI:17865
HMDB:|HMDB00695|
PDB Component ID:|COI|
MetaCyc ID:|2K-4CH3-PENTANOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00334 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00695||

HMDB_PREDICTED_HNMR: HMDB00695 ||

HMDB_PREDICTED_CNMR: HMDB00695 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C415918,14,1255195.0N_AN_AN_A
2C2181115,19,8,93343.2N_AN_AN_A
3C414815,13,1166163.0N_AN_AN_A
4O1261577N_AN_AN_AN_A
5C3191218,16,17,104424.6N_AN_AN_A
6O13714,188N_AN_AN_AN_A
7O1151498N_AN_AN_AN_A
8C1161019,2,3,41122.7N_AN_AN_A
9C1171019,5,6,72122.7N_AN_AN_A
10H8318N_AN_A3.48N_AN_AN_A
11H9318N_AN_A3.48N_AN_AN_A
12H10419N_AN_A2.06N_AN_AN_A
13H2216N_AN_A1.0115N_AN_AN_A
14H3216N_AN_A1.0115N_AN_AN_A
15H4216N_AN_A1.0115N_AN_AN_A
16H5217N_AN_A1.0115N_AN_AN_A
17H6217N_AN_A1.0115N_AN_AN_A
18H7217N_AN_A1.0115N_AN_AN_A
19H1113N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.062994187
C13N14 Mass data:136.083123214
C12N15 Mass data:130.062994187
C13N15 Mass data:136.083123214

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; atc; ath; atu; baa; ban; bar; 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; 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; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; stu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hal; 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; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfa; pfl; fo; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; 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; ssp; stc; sth; stl; stm; stt; ty; syc; syn; syw; tcr; tel; tfu; tma; tpv; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; ace; ade; aeh; aha; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cpr; crp; csa; cya; cyb; dde; dge; dpyo; dre; eci; ecp; ecsv; emte; espu; estu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; ko; ldb; lma; lsl; lwe; mag; maq; mav; mbu; mes; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pde; pen; pfo; pin; plt; pmi; pol; ppd; 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; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sty; swo; syd; sye; syf; syg; tbd; tbr; tcx; tdn; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; anae240017; asp62977; asp76114; avar240292; babo262698; baph224915; bbac264462; bbro518; bflo203907; bfra295405; 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; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; 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; 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; taci2303; tcru317025; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aav; aba; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; cbe; ccv; cfa; cfe; cha; cjd; cjj; ckl; cmi; cph; cth; dpkn; drm; dsy; dvl; ecv; eli; fjo; fps; ftn; ftw; gga; gtn; gur; har; hip; hiq; jan; kra; lbj; lbu; lip; llm; mae; mbb; mbn; mem; mfa; mgi; mgm; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; oan; ots; pap; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; pnu; ppf; rci; rma; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; sus; swi; syr; syx; tan; vco; vei; vok; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 B7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: