Standard Compound Records

Database Entry: cq_00131

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glycerone;Dihydroxyacetone;1,3-Dihydroxyacetone;1,3-Dihydroxy-2-propanone;1,3-Dihydroxypropan-2-one
Synonyms:Glycerone;Dihydroxyacetone;1,3-Dihydroxyacetone;1,3-Dihydroxy-2-propanone;1,3-Dihydroxypropan-2-one;1,3-Dihydroxydimethyl ketone;1,3-Dihydroxypropanone;2-Propanone, 1,3-dihydroxy;2-Propanone, 1,3-dihydroxy-;4-01-00-04119 (Beilstein Handbook Reference);96-26-4;AI3-24477;BRN 1740268;CCRIS 4899;Chromelin;DIHYDROXY ACETONE;Dihyxal;EINECS 202-494-5;NSC-24343;Otan;Oxantin;Oxatone;Soleal;Triulose;Viticolor;1,3-dihydroxypropan-2-one;HMDB01882;;Aliphatic ketone;Bis(hydroxymethyl) ketone;Ketochromin;Protosol;a,a'-Dihydroxyacetone;dihydroxy-acetone
Molecular Weight:90.07794
Formula:C3H6O3
CAS:96-26-4
Isomeric SMILES:C(C(=O)CO)O
Canonical SMILES:C(C(=O)CO)O
InChI:InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Experimental Water Solubility:
Predicted Water Solubility:503 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 811 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.64 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]; -0.71 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00184
PubChem SID:150342
PubChem CID:670
ChemIDplus:000096264
CHEBI:16016
HMDB:|HMDB01882|
PDB Component ID:|2HA|
MetaCyc ID:|1-ACYL-GLYCERONE-3-PHOSPHATE||DIHYDROXYACETONE|
UM-BBD ID:
BMRB ID:|dihydroxyacetone|

NMR related

MMCD Experimental_NMR: expnmr_00140 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C410511,12,733201.5N_AN_A211.9
2C211610,8,3,41167.7N_AN_A64.8
3C212610,9,5,62167.7N_AN_A64.8
4O731066N_AN_AN_AN_A
5O8411,144N_AN_AN_AN_A
6O9412,254N_AN_AN_AN_A
7H3211N_AN_A4.69N_AN_AN_A
8H4211N_AN_A4.69N_AN_AN_A
9H5212N_AN_A4.69N_AN_AN_A
10H6212N_AN_A4.69N_AN_AN_A
11H118N_AN_A5.56N_AN_AN_A
12H219N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:90.0316940589
C13N14 Mass data:93.0417585723
C12N15 Mass data:90.0316940589
C13N15 Mass data:93.0417585723

Miscellanea

Order_Status:DONE
Organism:ago; ana; atc; atu; ava; baa; ban; bar; bat; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bmb; bme; bps; btk; bur; cal; cdi; cpe; ctc; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; ehvu; eles; elsa; e; tr; eosa; epba; esbi; esof; estu; etae; ezma; fnu; gox; gvi; hal; hma; lac; lin; lla; lmf; lmo; lpl; lxx; map; mlo; mmy; mpe; msu; oih; pac; plu; pma; pmm; pmn; pmt; pmu; ppr; psb; psp; reu; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; spa; spb; spg; spm; spn; s; o; spr; sps; spt; spy; spz; ssp; sth; stm; stt; sty; syc; syn; syw; tde; tel; tfu; tma; tte; vpa; vvy; ype; ypk; ypm; yps; hsa; aau; aha; art; bam; bch; bcn; bpm; bte; btl; cno; cpf; cpr; csa; dde; dra; eci; ecp; emtr; hwa; ko; lma; lsl; lwe; mca; mcp; mkm; mmc; mta; nca; net; nmu; pmi; pol; rde; ret; rha; rle; rru; rxy; saa; sab; sao; sbo; sdy; spd; sph; spi; spj; spk; spo; sru; ssn; syd; sye; syf; syg; ter; ypa; ypn; aaeo63363; aful2234; amar234826; aper56636; asp62977; asp76114; avar240292; bbac264462; bbro518; bcer226900; bfra295405; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; cace1488; ceff196164; cjej192222; cjej195099; cper1502; ctep194439; ctet212717; cvio243365; ddes207559; dvul882; ecol83334-1; efae226185; erum254945; erum302405; fnuc190304; gkau235909; goxy290633; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpyl85963; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lxyl281090; mace188937; mbar269797; mjan243232; mkan190192; mlot381; mmar267377; mmaz192952; mmyc44101; mpen28227; msme246196; mthe187420; neur228410; nfar247156; nmen491; nmen65699; nmul323848; nsp103690; oihe182710; pacn267747; paer178306; paer287; pcar338963; pfa; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rpal258594; rsol305; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; telo197221; tmar2336; tthe300852; uure2130; vvul216895; wsp80849; wsuc844; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; amt; ani; aor; asu; bay; bcy; bpl; bra; bta; bvi; bxe; cba; cbe; cbf; cbh; cbo; cmi; dcnb; ecv; ent; gga; kra; llm; mfa; mjl; mmu; mxa; oan; pic; pmb; pmc; pme; pmf; pmg; ptr; rno; rrs; sah; saj; sen; sfv; smd; spf; ssa; syr; syx; tet; vei; yen; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: