Standard Compound Records

Database Entry: cq_00213

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Orotate;Orotic acid;Uracil-6-carboxylic acid
Synonyms:Orotate;Orotic acid;Uracil-6-carboxylic acid;1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidecarboxylic acid;1,2,3,6-Tetrahydro-2,6-dioxopyrimidin-4-carbonsaeure;2,6-Dihydroxy-4-pyrimidinecarboxylic acid;4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-;6-Carboxyuracil;6-Uracilcarboxylic acid;65-86-1;6784-70-9;AI3-25478;Acide orotique [French];Acide orotique [INN-French];Acido orotico [INN-Spanish];Acido orotico [Spanish];Acidum oroticum [INN-Latin];Acidum oroticum [Latin];Animal galactose factor;CCRIS 3929;EINECS 200-619-8;HSDB 6377;Molkensaeure;NSC 9791;OROTIC ACID;Orodin;Oropur;Orotic acid (VAN) (8CI);Orotic acid [INN:JAN];Orotonin;Orotonsan;Orotsaeure [German];Oroturic;Orotyl;Uracil-6-carbosaeure;Vitamin B13;Whey factor;2,6-dioxo-3H-pyrimidine-4-carboxylic acid;HMDB00226;;6-carboxy-2,4-dihydroxypyrimidine;uracil-6-carboxylate
Molecular Weight:156.09626
Formula:C5H4N2O4
CAS:65-86-1;6784-70-9
Isomeric SMILES:C1=C(NC(=O)NC1=O)C(=O)O
Canonical SMILES:C1=C(NC(=O)NC1=O)C(=O)O
InChI:InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Experimental Water Solubility:1.82 mg/mL at 18 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.57 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.83 [SANGSTER (1994)]
Predicted LogP(octanol-water):-0.89 [Predicted by ALOGPS]; -3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00295
PubChem SID:149086
PubChem CID:967
ChemIDplus:000065861
CHEBI:16742
HMDB:|HMDB00226|
PDB Component ID:|ORO|
MetaCyc ID:|OROTATE|
UM-BBD ID:
BMRB ID:|Orotate|

NMR related

MMCD Experimental_NMR: expnmr_00285 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00226||

HMDB_EXPERIMENTAL_HSQC: HMDB00226||

HMDB_PREDICTED_HNMR: HMDB00226 ||

HMDB_PREDICTED_CNMR: HMDB00226 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141415,13,411107.0N_AN_A103.3
2C4151514,12,1022142.5N_AN_A142.6
3C4131314,9,733163.5N_AN_A161.8
4C4111110,9,555150.5N_AN_A150.9
5C4121215,8,644162.5N_AN_A164.1
6N101015,11,366N_AN_AN_AN_A
7N9913,11,277N_AN_AN_AN_A
8O8812,199N_AN_AN_AN_A
9O771388N_AN_AN_AN_A
10O55111111N_AN_AN_AN_A
11O6612109N_AN_AN_AN_A
12H4414N_AN_A6.74N_AN_AN_A
13H3310N_AN_A6.0N_AN_AN_A
14H229N_AN_A11.1N_AN_AN_A
15H118N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00226||

C12N14 Mass data:156.017106627
C13N14 Mass data:161.033880816
C12N15 Mass data:158.011176414
C13N15 Mass data:163.027950603

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egma; ehvu; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; nu; ftu; gka; gox; gsu; gvi; hal; hdu; 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; mja; mka; mle; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfo; fu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; 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; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; ty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ade; aeh; aha; ajs; aph; art; azo; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bta; bte; bxe; cch; cff; chu; cno; cpf; cpr; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; emte; esja; espu; fal; fnu; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pfu; pin; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rma; rme; rno; rpb; rpc; rpd; rpe; rru; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sty; syd; sye; syf; syg; tcx; tdn; ter; xla; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; aper56636; apha212042; asp62977; asp76114; avar240292; 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; bsub1423; 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; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; 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; stok111955; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; 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; aba; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gga; gur; har; hbu; hip; hiq; kra; lbu; lip; llm; mae; mbb; mem; mgi; mmc; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; pap; pas; pau; pic; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; rci; rrs; rsh; rsq; rxy; sah; saj; sal; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; swo; syr; syx; tan; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: