Standard Compound Records

Database Entry: cq_00265

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Urate;Uric acid
Synonyms:Urate;Uric acid;13154-20-6;1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-;1H-Purine-2,6,8-triol;2,6,8-Trihydroxypurine;2,6,8-Trioxopurine;2,6,8-Trioxypurine;33278-42-1;34318-07-5;42911-25-1;42911-27-3;42911-28-4;530-13-2;69-93-2;7,9-Dihydro-1H-purine-2,6,8(3H)-trione;AI3-15432;EINECS 200-720-7;Lithic acid;NSC 3975;Purine-2,6,8(1H,3H,9H)-trione;URIC ACID;7,9-dihydro-3H-purine-2,6,8-trione;HMDB00289;;Lithate
Molecular Weight:168.11026
Formula:C5H4N4O3
CAS:13154-20-6;33278-42-1;34318-07-5;42911-25-1;42911-27-3;42911-28-4;530-13-2;69-93-2
Isomeric SMILES:C12=C(NC(=O)N1)NC(=O)NC2=O
Canonical SMILES:C12=C(NC(=O)N1)NC(=O)NC2=O
InChI:InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Experimental Water Solubility:0.06 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.88 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.17 [NAHUM,A & HORVATH,C (1980)]
Predicted LogP(octanol-water):-1.11 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00366
PubChem SID:149180
PubChem CID:1175
ChemIDplus:000069932
CHEBI:17775
HMDB:|HMDB00289|
PDB Component ID:|URC|
MetaCyc ID:|URATE|
UM-BBD ID:
BMRB ID:|uric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00128 ||

HMDB_PREDICTED_HNMR: HMDB00289 ||

HMDB_PREDICTED_CNMR: HMDB00289 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161615,14,111182.5102.795N_A97.1
2C4151516,10,922124.5135.304N_A136.4
3C4141416,8,733161.0158.062N_A153.4
4C4131311,10,644151.0150.494N_A152.2
5C412129,8,555150.5150.892N_A150.1
6N111116,13,466N_A110.917N_AN_A
7N101015,13,377N_A127.266N_AN_A
8N9915,12,288N_A116.711N_AN_A
9N8814,12,199N_A158.561N_AN_A
10O77141010N_AN_AN_AN_A
11O66131111N_AN_AN_AN_A
12O55121212N_AN_AN_AN_A
13H4411N_AN_A6.06.495N_AN_A
14H3310N_AN_A6.06.335N_AN_A
15H229N_AN_A10.656.435N_AN_A
16H118N_AN_A11.16.932N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00289||

C12N14 Mass data:168.028340015
C13N14 Mass data:173.045114205
C12N15 Mass data:172.016479588
C13N15 Mass data:177.033253777

Miscellanea

Order_Status:DONE
Organism:aci; atc; ath; atu; bba; bce; bcl; bma; bmb; bme; bms; bps; bsu; cal; ccr; cel; cfa; cne; cps; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dtni; dyli; eath; eba; ecc; ece; ecj; eco; ecs; ecsi; egma; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; est; etae; evvi; ezma; gox; hsa; map; mlo; mmu; pae; pfl; ppr; ppu; psb; psp; pst; rno; rso; sco; sfl; sfx; sil; sme; spo; xac; xcb; xcc; xcv; aav; ace; aha; ajs; art; ava; azo; bam; bcn; bja; bmf; bpm; bta; bte; bur; bxe; csa; dge; dps; eci; ecp; ecsv; emte; espu; estu; fal; fra; gbe; hch; jan; ko; mes; msm; mta; nca; osa; pat; pcr; pde; pen; pfo; pna; pol; ptr; rde; reh; ret; reu; rha; rle; rme; rpc; rsp; rxy; sbo; sit; ssc; ssn; sus; xla; xtr; afer243159; aful2234; agro; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cper1502; cpne115713; cpne138677; cpne182082; ctet212717; cvio243365; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hmar272569; hpy; hpyl85963; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mpen28227; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nfar247156; nwin323098; oihe182710; pacn267747; paer178306; paer287; pcar338963; pchl-e25-01; pfa; pflu205922; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar74547; ppro298386; psp264201; psyr223283; ptor263820; reut264198; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; sthe264199; sthe292459; sthe299768; styp99287; tden292415; tten119072; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; amt; ani; aor; bbt; bch; bov; bpd; bpl; bra; bvi; cbe; cbo; cdf; ecv; gga; hne; kra; mms; mmw; mpt; oan; pap; pau; pic; pmy; ppf; rrs; rsh; sdn; sen; sfr; sfv; smd; spu; swi; vei; xau
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: