Standard Compound Records

Database Entry: cq_00080

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glycerol;Glycerin;1,2,3-Trihydroxypropane;1,2,3-Propanetriol
Synonyms:Glycerol;Glycerin;1,2,3-Trihydroxypropane;1,2,3-Propanetriol;29796-42-7;30049-52-6;37228-54-9;4-01-00-02751 (Beilstein Handbook Reference);56-81-5;75398-78-6;78630-16-7;8013-25-0;90 Technical glycerine;AI3-00091;Aci-Jel;Auralgan;BRN 0635685;CCRIS 2295;Caswell No. 469;Citifluor AF 2;Clyzerin, wasserfrei [German];Collyrium Fresh-Eye Drops;Dagralax;EINECS 200-289-5;EPA Pesticide Chemical Code 063507;FEMA No. 2525;GLYCERIN;Glicerina [DCIT];Glicerol [INN-Spanish];Glycerin (mist);Glycerin [JAN];Glycerin mist;Glycerin, anhydrous;Glycerin, synthetic;Glycerine;Glycerine mist;Glycerinum;Glyceritol;Glycerolum [INN-Latin];Glycyl alcohol;Glyrol;Glysanin;Grocolene;HSDB 492;IFP;Incorporation factor;MOON;NSC 9230;Ophthalgan;Optim;Osmoglyn;Propanetriol;Propanetriol (VAN);Star;Synthetic glycerin;Synthetic glycerine;Trihydroxypropane;Vitrosupos;glycerol;propane-1,2,3-triol;HMDB00131;;Bulbold;Cristal;E 422;Emery 916;Glyceol Opthalgan;Mackstat H 66;Pricerine 9091;RG-S;Tryhydroxypropane;1,2,3-trihydroxypropanol;D-glycerol;L-glycerol;Polyhydric alcohols
Molecular Weight:92.09382
Formula:C3H8O3
CAS:29796-42-7;30049-52-6;37228-54-9;56-81-5;75398-78-6;78630-16-7;8013-25-0
Isomeric SMILES:C(C(CO)O)O
Canonical SMILES:C(C(CO)O)O
InChI:InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Experimental Water Solubility:1000.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1240 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.76 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.92 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00116
PubChem SID:148790
PubChem CID:753
ChemIDplus:000056815
CHEBI:17754
HMDB:|HMDB00131|
PDB Component ID:|GOL|
MetaCyc ID:|GLYCEROL|
UM-BBD ID:|c0066|
BMRB ID:|glycerol|

NMR related

MMCD Experimental_NMR: expnmr_00176 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00131||

HMDB_EXPERIMENTAL_HSQC: HMDB00131||

HMDB_PREDICTED_HNMR: HMDB00131 ||

HMDB_PREDICTED_CNMR: HMDB00131 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C314811,13,12,83374.2N_AN_A73.7
2O11614,366N_AN_AN_AN_A
3O9512,154N_AN_AN_AN_A
4O10513,244N_AN_AN_AN_A
5C213714,10,6,71166.3N_AN_A64.5
6C212714,9,4,52166.3N_AN_A64.5
7H8414N_AN_A3.39N_AN_AN_A
8H6313N_AN_A3.68N_AN_AN_A
9H7313N_AN_A3.68N_AN_AN_A
10H4312N_AN_A3.68N_AN_AN_A
11H5312N_AN_A3.68N_AN_AN_A
12H3211N_AN_A4.81N_AN_AN_A
13H119N_AN_A4.78N_AN_AN_A
14H2110N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00131||

C12N14 Mass data:92.0473441231
C13N14 Mass data:95.0574086365
C12N15 Mass data:92.0473441231
C13N15 Mass data:95.0574086365

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; dag; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; 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; esbi; esof; stu; etae; evvi; ezma; fnu; ftu; gga; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mga; mge; mhj; mhp; mhy; mle; mlo; mma; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; wi; oih; pab; pac; pae; pai; par; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; py; spz; ssn; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tcr; tde; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; aeh; aha; art; azo; baf; bam; bch; bcn; bmf; bpm; bta; bte; btl; bxe; cch; cfa; chu; cno; cpf; cpr; cya; cyb; daga; dde; dge; eci; ecp; ecsv; emte; esja; espu; estu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mcp; mes; mkm; mmc; msm; mta; mva; mxa; net; nmu; nwi; osa; pat; pca; pen; pfo; pin; plt; pmi; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sal; sao; sat; sbo; sde; sdy; sgl; she; shm; sit; spd; sph; spi; spj; spk; spy; sru; ssc; sus; syd; sye; syf; syg; tbd; tbr; tcx; ter; tpe; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; 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; 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; ecol83334-1; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rsol305; rsph272943; rtyp257363; saga211110; 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; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; taci2303; tcru317025; tden243275; tden292415; 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; ade; afm; ang; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; cdf; ckl; cmi; csa; csc; dno; dpkn; dsy; ecv; eli; ent; fjo; fno; ftw; har; hiq; kra; lbj; lbu; llm; lre; mbb; mfa; mgi; mjl; mmr; mms; mmw; mpt; msi; nar; nha; nmc; pap; pau; pcr; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; rpd; rpe; rrs; rxy; sdn; sen; sfr; sfv; shn; slo; smd; spf; spu; ssa; syr; syx; tan; tet; tpt; vco; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: