Standard Compound Records

Database Entry: cq_00119

2D-Structure

3D-Structure

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Basic Information

Name:Acetoacetate;3-Oxobutanoic acid;beta-Ketobutyric acid;Acetoacetic acid
Synonyms:Acetoacetate;3-Oxobutanoic acid;beta-Ketobutyric acid;Acetoacetic acid;161879-89-6;3-Ketobutyrate;3-Oxobutyric acid;3483-11-2;541-50-4;623-58-5;ACETOACETIC ACID;Butanoic acid, 3-oxo-;Oxobutyrate;alpha-Ketobutyrate;3-oxobutanoic acid;HMDB00060;;3-Oxo-butanoate;3-Oxo-butanoic acid;3-Oxobutyrate;diacetate;diacetic acid;3-oxobutanate
Molecular Weight:102.08864
Formula:C4H6O3
CAS:161879-89-6;3483-11-2;541-50-4;623-58-5
Isomeric SMILES:CC(=O)CC(=O)O
Canonical SMILES:CC(=O)CC(=O)O
InChI:InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Experimental Water Solubility:1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:231 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.47 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]; -0.98 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00164
PubChem SID:154233
PubChem CID:96
ChemIDplus:000541504
CHEBI:15344
HMDB:|HMDB00060|
PDB Component ID:|AAE|
MetaCyc ID:|3-KETOBUTYRATE|
UM-BBD ID:|c0069|
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00060||

HMDB_EXPERIMENTAL_CNMR: HMDB00060||

HMDB_EXPERIMENTAL_HSQC: HMDB00060||

HMDB_PREDICTED_HNMR: HMDB00060 ||

HMDB_PREDICTED_CNMR: HMDB00060 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C112911,2,3,41130.3N_AN_AN_A
2C411812,13,833203.0N_AN_AN_A
3C2131011,10,5,62253.3N_AN_AN_A
4C410713,9,744171.5N_AN_AN_A
5O9610,166N_AN_AN_AN_A
6O741076N_AN_AN_AN_A
7O851155N_AN_AN_AN_A
8H2212N_AN_A2.09N_AN_AN_A
9H3212N_AN_A2.09N_AN_AN_A
10H4212N_AN_A2.09N_AN_AN_A
11H5313N_AN_A3.39N_AN_AN_A
12H6313N_AN_A3.39N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00060||

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; ama; 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; 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; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dme; dmgr; dncr; dps; dra; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; 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; mhp; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; p; b; pac; pae; pai; par; pcu; 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; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; s; t; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; 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; bch; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cta; cya; cyb; dde; dge; dre; dsy; dvl; eci; ecp; ecsv; emte; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pab; 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; shn; shw; sit; spd; sph; spi; spj; spk; spt; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; asp62977; asp76114; avar240292; babo262698; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne182082; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecol83334-1; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mkan190192; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; noce323261; npha348780; nwin323098; oihe182710; paer287; parc259536; pcar338963; pfa; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp84588; sthe292459; stok111955; taci2303; tden243275; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; acb; acr; afm; afw; amt; ani; aor; aph; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; dno; drm; ech; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hha; hip; kra; lbu; lip; llm; lre; mae; maq; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; nse; oan; 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; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: