Standard Compound Records

Database Entry: cq_00030

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glyoxylate;Glyoxalate;Glyoxylic acid
Synonyms:Glyoxylate;Glyoxalate;Glyoxylic acid;2706-75-4;298-12-4;2990-19-4;4-03-00-01489 (Beilstein Handbook Reference);Acetic acid, oxo-;BRN 0741891;CCRIS 1455;EINECS 206-058-5;Formic acid, formyl-;Formylformic acid;GLYOXYLIC ACID;Glyoxalic acid;HSDB 5559;Kyselina glyoxylova [Czech];NSC 27785;Oxalaldehydic acid;Oxoacetic acid;Oxoethanoic acid;alpha-Ketoacetic acid;oxaldehydic acid;HMDB00119;;Formylformate;Oxalaldehydate;Oxoacetate;Oxoethanoate;a-Ketoacetate;a-Ketoacetic acid;glyox
Molecular Weight:74.03548
Formula:C2H2O3
CAS:2706-75-4;298-12-4;2990-19-4
Isomeric SMILES:C(=O)C(=O)O
Canonical SMILES:C(=O)C(=O)O
InChI:InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 219 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.59 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]; -1.40 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00048
PubChem SID:152473
PubChem CID:760
ChemIDplus:000298124
CHEBI:16891
HMDB:|HMDB00119|
PDB Component ID:|GLV|
MetaCyc ID:|GLYOX|
UM-BBD ID:|c0014|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00307 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00119||

HMDB_EXPERIMENTAL_HSQC: HMDB00119||

HMDB_PREDICTED_HNMR: HMDB00119 ||

HMDB_PREDICTED_CNMR: HMDB00119 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O44744N_AN_AN_AN_A
2C4774,5,622165.5N_AN_AN_A
3O557,154N_AN_AN_AN_A
4C3667,3,211185.5N_AN_AN_A
5O33633N_AN_AN_AN_A
6H115N_AN_A12.55N_AN_AN_A
7H226N_AN_A9.6N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00119||

C12N14 Mass data:74.0003939305
C13N14 Mass data:76.0071036061
C12N15 Mass data:74.0003939305
C13N15 Mass data:76.0071036061

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; 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; d; nb; 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; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; gka; gox; gsu; gvi; hd; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lla; lmo; lpf; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; re; rno; rpa; rso; rsp; sag; sai; san; sce; sco; sec; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cff; cno; cpf; cph; cpr; csa; cya; cyb; dcnb; dde; dge; dre; dvl; eci; ecp; ecsv; espu; fal; fra; gbe; gfo; gme; hac; hch; hdu; hha; hne; hpa; hso; hwa; jan; ko; lsa; lsl; maq; mav; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pna; pol; ptr; rde; reh; ret; reu; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; sak; sal; sat; saz; sbo; sde; sdn; sdy; sfr; she; shm; shw; sit; spd; sph; spi; spj; spk; ssc; ssn; sus; syd; sye; syf; syg; tdn; ter; tpe; xoo; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; 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; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acb; acr; ade; afm; 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; cha; cjd; ckl; dsy; ecv; eli; ent; fjo; fno; fps; gga; gur; har; hip; hiq; kra; lip; llm; mae; mbb; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; nis; nmc; oan; pap; pas; pau; pcl; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; sun; swi; syr; syx; tet; vco; vei; vok; xau; xla; xom; xtr; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: