Standard Compound Records

Database Entry: cq_00391

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal
Synonyms:Methylglyoxal;Pyruvaldehyde;Pyruvic aldehyde;2-Ketopropionaldehyde;2-Oxopropanal;1-Ketopropionaldehyde;2-Oxopropionaldehyde;4-01-00-03631 (Beilstein Handbook Reference);78-98-8;Acetalformaldehyde;Acetylformaldehyde;Acetylformyl;BRN 0906750;CCRIS 1741;EINECS 201-164-8;FEMA No. 2969;Glyoxal, methyl;METHYL GLYOXAL;NSC 337790;NSC 79019;Propanal, 2-oxo-;Propanedione;Propanolone;Propionaldehyde, 2-keto;Propionaldehyde, 2-oxo-;Pyroracemic aldehyde;alpha-Ketopropionaldehyde;alpha-Ketopropionic aldehyde;2-oxopropanal;HMDB01167;;1,2-Propanedione;2-keto Propionaldehyde;2-oxo-Propanal;2-oxo-Propionaldehyde;CH3COCHO;Ketopropionaldehyde;Pyruvic aldehyde35 w/w aq. soln;oxopropanal;methyl-glyoxal
Molecular Weight:72.06266
Formula:C3H4O2
CAS:78-98-8
Isomeric SMILES:CC(=O)C=O
Canonical SMILES:CC(=O)C=O
InChI:InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 178 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.38 [Predicted by ALOGPS]; -0.4 [Predicted by PubChem via XLOGP]; -1.50 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00546
PubChem SID:149538
PubChem CID:880
ChemIDplus:000078988
CHEBI:17158
HMDB:|HMDB01167|
PDB Component ID:
MetaCyc ID:|METHYL-GLYOXAL|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1978,2,3,41125.2N_AN_AN_A
2C4869,7,633196.5N_AN_AN_A
3C3758,5,122190.0N_AN_AN_A
4O53744N_AN_AN_AN_A
5O64855N_AN_AN_AN_A
6H229N_AN_A2.2N_AN_AN_A
7H329N_AN_A2.2N_AN_AN_A
8H429N_AN_A2.2N_AN_AN_A
9H117N_AN_A9.6N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01167||

C12N14 Mass data:72.0211293726
C13N14 Mass data:75.031193886
C12N15 Mass data:72.0211293726
C13N15 Mass data:75.031193886

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; cbu; ccr; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; dha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dre; dsba; dsmi; dspd; dtni; 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; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; g; x; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mca; mja; mka; mlo; mma; mmp; mmu; mpa; mpe; msu; msy; mtc; mth; mtu; neu; nfa; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmt; pmu; ppr; p; u; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sau; sav; sce; sco; sec; ser; sfl; sfx; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssn; sso; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tko; tma; tte; tth; ttj; tvo; twh; t; s; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aha; ajs; art; azo; baf; bam; bch; bci; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cff; chu; cno; cpf; cpr; csa; cya; cyb; dde; ddha; dge; dra; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gox; hac; hch; hha; hne; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mkm; mmc; mmr; msm; mta; mva; mxa; nca; net; nmu; osa; pat; pca; pcr; pen; pfo; pin; plt; pmi; pna; pol; ppu; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; spd; sph; spi; spj; spk; sru; ssc; sus; syd; sye; syf; syg; tbr; tcr; tcx; ter; tws; xla; xtr; ypa; ypn; afer243159; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; 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; hduc233412; hinf281310; hinf71421; hmar272569; hpyl85963; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; lmon169963; lmon265669; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mgen2097; mlot381; mmaz192952; mmyc44101; mpen28227; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tmar2336; tten119072; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; dsy; ecv; ent; fjo; fno; fps; ftn; ftw; gga; har; hiq; lbj; lbu; lip; llm; mbb; mbu; mgi; mhu; mjl; mms; mmw; mpt; msi; nmc; oan; ots; pap; pau; pic; pmb; pmf; pmg; pmy; pnu; ppf; prw; rci; rpe; rrs; sal; sbl; sbm; sen; sfv; shn; sit; slo; smd; spc; spf; spu; ssa; swi; syr; syx; tet; tme; tpt; vco; vei; vok; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: