Standard Compound Records

Database Entry: cq_00117

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glycolate;Glycolic acid;Hydroxyacetic acid
Synonyms:Glycolate;Glycolic acid;Hydroxyacetic acid;1932-50-9;2-Hydroxyacetic acid;25904-89-6;2836-32-0;35249-89-9;39663-84-8;4-03-00-00571 (Beilstein Handbook Reference);79-14-1;AI3-15362;Acetic acid, hydroxy-;BRN 1209322;Caswell No. 470;EINECS 201-180-5;EPA Pesticide Chemical Code 000101;Glycollic acid;HSDB 5227;HYDROXYACETIC ACID;Hydroxyethanoic acid;Kyselina glykolova [Czech];Kyselina hydroxyoctova [Czech];NSC 166;2-hydroxyacetic acid;2-hydroxyethanoic acid;HMDB00115;;2-Hydroxyacetate;GlyPure;GlyPure 70;Glycocide;Hydroxyacetate;Hydroxyethanoate;a-Hydroxyacetate;a-Hydroxyacetic acid;Sodium glycolate
Molecular Weight:76.05136
Formula:C2H4O3
CAS:1932-50-9;25904-89-6;2836-32-0;35249-89-9;39663-84-8;79-14-1
Isomeric SMILES:C(C(=O)O)O
Canonical SMILES:C(C(=O)O)O
InChI:InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 579 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.11 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.01 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00160
PubChem SID:149551
PubChem CID:757
ChemIDplus:000079141
CHEBI:29805
HMDB:|HMDB00115|
PDB Component ID:|GOA|
MetaCyc ID:|GLYCOLLATE|
UM-BBD ID:|c0008|
BMRB ID:|glycolate|

NMR related

MMCD Experimental_NMR: expnmr_00135 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00115||

HMDB_EXPERIMENTAL_HSQC: HMDB00115||

HMDB_PREDICTED_HNMR: HMDB00115 ||

HMDB_PREDICTED_CNMR: HMDB00115 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O769,233N_AN_AN_AN_A
2C2987,8,3,41162.8N_AN_A60.4
3C4879,6,522173.0N_AN_A177.2
4O658,144N_AN_AN_AN_A
5O54854N_AN_AN_AN_A
6H339N_AN_A4.47N_AN_AN_A
7H439N_AN_A4.47N_AN_AN_A
8H227N_AN_A5.56N_AN_AN_A
9H116N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00115||

C12N14 Mass data:76.0160439947
C13N14 Mass data:78.0227536703
C12N15 Mass data:76.0160439947
C13N15 Mass data:78.0227536703

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ana; ape; 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; cel; cgb; cgl; cje; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddi; ddpo; fru; dkla; dkwa; 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; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; sa; ilo; lac; lic; lil; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mca; mja; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nwi; oih; pab; pae; pai; par; pfl; pfo; pfu; pgi; pha; pho; plu; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; au; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spn; spr; spt; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tpa; tte; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; aav; aba; abo; ade; aeh; aha; ajs; azo; baf; bam; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cff; chy; cpf; cph; cpr; csa; dde; ddha; dfru; dge; dre; dvl; eci; ecp; ecsv; eli; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lsa; lsl; lwe; mag; maq; mav; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pma; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; sab; sal; sat; sau; saz; sbo; sde; sdn; sdy; sfr; she; shm; shw; sit; sph; sru; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; tpe; ypa; ypn; aaeo63363; afer243159; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsui204722; btha57975; bthe226186; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dvul882; ecan269484; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mlot381; mmaz192952; msme246196; mtbcdc; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spom246200; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsp80849; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; ccv; cfa; cha; ckl; cth; dcnb; dno; drm; dsy; ecv; fno; fps; ftw; gga; har; hbu; hip; hiq; lbu; lip; llm; mgi; mjl; mms; mpt; mse; nis; nmc; oan; pap; pau; pic; pla; pmf; pmg; pnu; pvi; rci; rrs; rsh; rsq; sao; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; ssa; sun; swi; syr; syx; vco; vei; vok; xau; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: