Standard Compound Records

Database Entry: cq_00528

2D-Structure

3D-Structure

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Basic Information

Name:Urocanate;Urocanic acid
Synonyms:Urocanate;Urocanic acid;104-98-3;2-Propenoic acid, 3-(1H-imidazol-4-yl)-;3-(1H-Imidazol-4-yl)-2-propenoic acid;3-Imidazol-4-ylacrylic acid;4-25-00-00786 (Beilstein Handbook Reference);4-Imidazoleacrylic acid;5-Imidazoleacrylic acid;BRN 0081405;CCRIS 3414;EINECS 203-258-4;Imidazole-4-acrylic acid;Imidazoleacrylic acid;NSC 66357;UROCANIC ACID;Urocaninic acid;3-(3H-imidazol-4-yl)acrylic acid;3-(3H-imidazol-4-yl)prop-2-enoic acid;HMDB00301;;3-(1H-Imidazol-4-yl)-2-propenoate;3-(1H-Imidazol-4-yl)acrylate;3-(1H-Imidazol-4-yl)acrylic acid;3-(4-Imidazolyl)acrylate;3-(4-Imidazolyl)acrylic acid;5-Imidazoleacrylate;Imidazole-4-acrylate;Urocaninate
Molecular Weight:138.12404
Formula:C6H6N2O2
CAS:104-98-3
Isomeric SMILES:C1=C(NC=N1)C=CC(=O)O
Canonical SMILES:C1=C(NC=N1)C=CC(=O)O
InChI:InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Experimental Water Solubility:1.5 mg/mL at 17 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:20.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.00 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]; 0.14 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00785
PubChem SID:150823
PubChem CID:1178
ChemIDplus:000104983
CHEBI:30817
HMDB:|HMDB00301||HMDB02280||HMDB02241|
PDB Component ID:
MetaCyc ID:|UROCANATE|
UM-BBD ID:
BMRB ID:|Urocanate|

NMR related

MMCD Experimental_NMR: expnmr_00281 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00301||

HMDB_EXPERIMENTAL_HSQC: HMDB00301||

HMDB_PREDICTED_HNMR: HMDB00301 ||

HMDB_PREDICTED_CNMR: HMDB00301 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121216,9,433118.0N_AN_AN_A
2C3111110,9,344135.5N_AN_AN_A
3C3151514,16,611138.5N_AN_AN_A
4C3141415,13,522121.5N_AN_AN_A
5C4161612,15,1055129.0N_AN_AN_A
6C4131314,8,766170.5N_AN_AN_A
7N101011,16,288N_AN_AN_AN_A
8N9912,1177N_AN_AN_AN_A
9O8813,199N_AN_AN_AN_A
10O7713109N_AN_AN_AN_A
11H4412N_AN_A7.13N_AN_AN_A
12H3311N_AN_A7.7N_AN_AN_A
13H6615N_AN_A7.61N_AN_AN_A
14H5514N_AN_A6.41N_AN_AN_A
15H2210N_AN_A13.4N_AN_AN_A
16H118N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00301||

C12N14 Mass data:138.042927447
C13N14 Mass data:144.063056474
C12N15 Mass data:140.036997234
C13N15 Mass data:146.05712626

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bfs; bha; bhe; bja; blo; bma; bmb; bme; bms; bps; bqu; bsu; bth; btk; bur; ccr; cel; cps; ctc; cvi; dcbr; dcin; ddi; dfru; dmgr; dncr; dps; dra; dtni; eath; eba; egar; egma; egra; ehvu; elco; elsa; emtr; eosa; epba; esbi; esof; estu; etae; evvi; ez; a; fnu; gka; gox; gvi; hal; hma; hsa; ilo; lpf; lpn; lpp; lxx; map; mlo; mmu; nfa; pac; pae; pfl; pgi; pha; plu; ppr; ppu; psb; psp; pst; pto; reu; rno; rso; rsp; sac; sam; sar; sas; sau; sav; sco; sec; sil; sma; sme; son; spa; spb; spg; spm; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; tac; tde; tte; tvo; v; h; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; aau; aav; aba; ade; aha; art; bam; bch; bcn; bfr; bmf; bpm; bte; bxe; cfa; chu; dge; emte; espu; ezma; gfo; gga; hch; hha; hne; ko; mes; mmr; msm; mxa; nca; pat; pcr; pde; pen; pfo; pin; pol; ptr; rde; reh; ret; rha; rle; rme; rru; rxy; saa; sab; sal; sao; saz; sdn; sfr; sfu; she; shm; shn; shw; sit; sph; spi; spj; spk; sru; sus; tcr; vch; xla; xtr; ypa; ypn; agro; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; bbac264462; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bhen283166; bjap224911; blon206672; bmal243160; bmel29459; bmel359391; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; caulo; ceff196164; ctet212717; cvio243365; dpsy177439; fnuc190304; gkau235909; goxy290633; gvio251221; hche349521; hmar272569; hsp64091; human; iloi283942; lpne272624; lxyl281090; meta; mlot381; msme246196; mxan246197; nfar247156; nmul323848; nwin323098; pacn267747; paer287; pflu205922; pgin242619; phal326442; pint246198; plum243265; ppro298386; psyr223283; ptor263820; reut264198; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; smel382; sone211586; spom246200; spyo160490; spyo186103; spyo295319; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tden243275; tden292415; tten119072; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; xaxo190486; xcam314565; ypes187410; ypes229193; ypes632; ypse273123; acr; afw; amt; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; ent; fjo; fno; fps; kra; mms; mmw; oan; pap; pas; pau; pla; pmy; ppf; prw; rsh; sah; saj; sbl; sbm; sen; slo; smd; spc; spf; spu; ssa; stp; swi; tme; vco; vei; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_15974|
Comments: