Standard Compound Records

Database Entry: cq_02203

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Pyridine-2,3-dicarboxylate;Quinolinic acid;Quinolinate;2,3-Pyridinedicarboxylic acid
Synonyms:Pyridine-2,3-dicarboxylate;Quinolinic acid;Quinolinate;2,3-Pyridinedicarboxylic acid;18970-62-2;87314-99-6;89-00-9;AI3-63017;EINECS 201-874-8;NSC 13127;Pyridine-2,3-dicarboxylic acid;QUINOLINIC ACID;pyridine-2,3-dicarboxylic acid;HMDB00232;;Pyridin-2,3-dicarbonsaeure;2,3-pyridinedicarboxylate;pyridine-2,3-carboxylate
Molecular Weight:167.1189
Formula:C7H5NO4
CAS:18970-62-2;87314-99-6;89-00-9
Isomeric SMILES:C1=CC(=C(N=C1)C(=O)O)C(=O)O
Canonical SMILES:C1=CC(=C(N=C1)C(=O)O)C(=O)O
InChI:InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Experimental Water Solubility:11.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.02 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.15 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP]; -0.12 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03722
PubChem SID:149970
PubChem CID:1066
ChemIDplus:000089009
CHEBI:16675
HMDB:|HMDB00232|
PDB Component ID:|NTM|
MetaCyc ID:|QUINOLINATE|
UM-BBD ID:
BMRB ID:|quinolinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00206 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00232||

HMDB_EXPERIMENTAL_HSQC: HMDB00232||

HMDB_PREDICTED_HNMR: HMDB00232 ||

HMDB_PREDICTED_CNMR: HMDB00232 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141415,11,411127.5N_AN_A124.7
2C3151514,17,522139.0N_AN_A137.7
3C3111114,10,333151.5N_AN_A151.4
4C4171715,16,1344120.0N_AN_A125.4
5C4161617,12,1055151.0N_AN_A152.2
6C4131317,9,766169.5N_AN_A166.3
7C4121216,8,677167.5N_AN_A167.7
8N101011,1688N_AN_AN_AN_A
9O9913,299N_AN_AN_AN_A
10O8812,11111N_AN_AN_AN_A
11O7713109N_AN_AN_AN_A
12O66121211N_AN_AN_AN_A
13H4414N_AN_A7.98N_AN_AN_A
14H5515N_AN_A8.6N_AN_AN_A
15H3311N_AN_A9.21N_AN_AN_A
16H229N_AN_A12.8N_AN_AN_A
17H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00232||

C12N14 Mass data:167.021857654
C13N14 Mass data:174.045341519
C12N15 Mass data:168.018892547
C13N15 Mass data:175.042376412

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bpa; bpe; bps; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cgb; cgl; chy; cjk; cme; cne; cpe; cps; cte; cvi; daga; dar; dcin; dcnb; ddi; deh; det; dfru; dkwa; dmgr; dncr; dps; sba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; egma; ehvu; eles; emtr; eosa; eppa; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gsu; gvi; hal; hhe; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lmf; lmo; lpf; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; ml; mma; mmp; mmu; mpa; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; pab; pae; pai; par; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; ppr; ppu; psb; psp; pst; pub; rba; reu; rpa; rso; sai; sce; sco; sec; sfl; sfx; sil; sma; sme; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; sso; stm; sto; st; sty; syc; syn; syw; tbd; tel; tfu; tko; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; bam; bch; bci; bcn; bfr; bpm; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsba; dvl; ech; eci; ecp; ecsv; esja; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; ko; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mlo; mmc; mmr; msm; mst; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rde; reh; ret; rfr; rha; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; stt; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; xla; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anthra; apha212042; asp62977; asp76114; avar240292; bant260779; bant261594; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bpar519; bper520; bpse28450; bsub1423; btha57975; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cpel335992; cper1502; ctep194439; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecoo157; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; gsul35554; gvio251221; hche349521; hhep235279; hmar272569; hpyl85963; hsp64091; human; iloi283942; lint189518; ljoh257314; llac1360; lmon265669; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; styp99287; tcru317025; tden292415; tden326298; telo197221; tkod69014; tmar2336; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; afm; amt; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; cdf; cfa; ckl; csc; cth; deb; drm; dsy; ecv; eli; ent; fjo; fps; ftw; gur; har; hbu; hwa; kra; lbj; lip; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mpt; msi; mvn; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; sun; swi; syr; syx; tme; tpt; vco; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: