Standard Compound Records

Database Entry: cq_00196

2D-Structure

3D-Structure

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Basic Information

Name:Glycolaldehyde;Hydroxyacetaldehyde
Synonyms:Glycolaldehyde;Hydroxyacetaldehyde;141-46-8;4-01-00-03955 (Beilstein Handbook Reference);Acetaldehyde, hydroxy- (9CI);BRN 0506029;CCRIS 2613;Diose;EINECS 205-484-9;GLYCOALDEHYDE;Glycolic aldehyde;Glycollaldehyde;HYDROXYACETALDEHYDE;Methylol formaldehyde;Monomethylolformaldehyde;NSC 67935;2-hydroxyacetaldehyde;2-hydroxyethanal;2-OH-acetaldehyde;2-Oxoethanol;HOCH2CHO;Hydroxyethanal;Methylolformaldehyde
Molecular Weight:60.05196
Formula:C2H4O2
CAS:141-46-8
Isomeric SMILES:C(C=O)O
Canonical SMILES:C(C=O)O
InChI:InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 672 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.98 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]; -1.63 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00266
PubChem SID:151997
PubChem CID:756
ChemIDplus:000141468
CHEBI:17071
HMDB:|HMDB03344|
PDB Component ID:
MetaCyc ID:|DIHYDROXYPHENYLGLYCOLALDEHYDE||GLYCOLALDEHYDE|
UM-BBD ID:
BMRB ID:|Glycolaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00260 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2877,6,3,42276.6N_AN_AN_A
2C3768,5,211196.5N_AN_AN_A
3O658,144N_AN_AN_AN_A
4O54733N_AN_AN_AN_A
5H338N_AN_A4.64N_AN_AN_A
6H438N_AN_A4.64N_AN_AN_A
7H227N_AN_A9.72N_AN_AN_A
8H116N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:60.0211293726
C13N14 Mass data:62.0278390482
C12N15 Mass data:60.0211293726
C13N15 Mass data:62.0278390482

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ana; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; cte; ctr; cvi; daga; dar; ddi; dr; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; ehvu; elco; elsa; emtr; eosa; erg; eru; erw; estu; etae; evvi; fnu; ftu; gka; gvi; hdu; hhe; hin; hit; hpj; hpy; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mle; mlo; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nwi; oih; ac; pae; par; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; reu; rpa; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; syc; syn; syw; tel; fu; tma; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aeh; aha; aph; azo; bci; bfr; bmf; bpm; bpn; bte; btl; bur; bxe; cch; cff; chu; cno; cpf; cpr; cya; cyb; dra; ech; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; hac; hch; hne; hpa; hso; ko; ldb; lsa; lsl; lwe; mag; mav; mes; msm; mta; net; nmu; pac; pat; pen; pfo; plt; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rsp; saa; sab; sao; sbo; sdy; sgl; she; shm; sil; spd; sph; spi; spj; spk; sru; ssn; syd; sye; syf; syg; tbd; tcx; ter; tfu; ypa; ypn; hsa; aaeo63363; afer243159; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; 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; cpel335992; cper1502; 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; iloi283942; laci272621; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mjan243232; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpul2107; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; 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; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; 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; tcru317025; tden243275; tden292415; tden326298; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; afm; apl; bay; bbt; bcn; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; cbd; cbe; ccv; cdf; cfe; cha; ckl; csa; dge; dno; drm; dsy; ecv; eli; ent; fps; jan; lbu; llm; mbb; mfa; mmc; mmr; mms; mpt; mxa; nar; nha; nmc; pap; pau; pcr; pin; pmb; pmc; pme; pmf; pmg; rpd; rrs; rxy; sah; saj; sal; sde; sdn; sen; sfr; sfv; shn; sit; spf; ssa; sth; swo; syr; syx; tpt; vok; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: