Standard Compound Records

Database Entry: cq_01524

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Xanthurenic acid;Xanthurenate
Synonyms:Xanthurenic acid;Xanthurenate;2-Quinolinecarboxylic acid, 4,8-dihydroxy- (9CI);4,8-Dihydroxyquinaldic acid;4,8-Dihydroxyquinaldinic acid;4,8-Dihydroxyquinoline-2-carboxylic acid;4-22-00-02513 (Beilstein Handbook Reference);59-00-7;8-Hydroxykynurenic acid;BRN 0185954;CCRIS 4429;EINECS 200-410-1;NSC 401570;QUINALDIC ACID, 4,8-DIHYDROXY-;Xanthuric acid;8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;HMDB00881;;4,8-Dihydroxy-2-quinolinecarboxylate;4,8-Dihydroxy-2-quinolinecarboxylic acid;4,8-Dihydroxyquinaldate;4,8-Dihydroxyquinaldinate;4,8-Dihydroxyquinoline-2-carboxylate;4,8-dihydroxy-Quinaldate;4,8-dihydroxy-Quinaldic acid;8-Hydroxykynurenate;Xanthurate;4,8-dihydroxy-quinoline-2-carboxylic acid
Molecular Weight:205.16688
Formula:C10H7NO4
CAS:59-00-7
Isomeric SMILES:C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Canonical SMILES:C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
InChI:InChI=1/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
Experimental Water Solubility:
Predicted Water Solubility:5.89 mg/mL [MEYLAN,WM et al. (1996)]; 2.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.17 [Predicted by ALOGPS]; -1.5 [Predicted by PubChem via XLOGP]; 1.06 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02470
PubChem SID:148893
PubChem CID:5699
ChemIDplus:000059007
CHEBI:
HMDB:|HMDB00881|
PDB Component ID:
MetaCyc ID:|XANTHURENATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00225 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00881||

HMDB_EXPERIMENTAL_HSQC: HMDB00881||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141416,15,411120.5N_AN_AN_A
2C3161614,22,622123.5N_AN_AN_A
3C3151514,19,533122.5N_AN_AN_A
4C3171718,20,744113.5N_AN_AN_A
5C4222216,18,2155131.5N_AN_AN_A
6C4191915,21,1177145.0N_AN_AN_A
7C4181817,22,988182.0N_AN_AN_A
8C4202017,13,1266139.0N_AN_AN_A
9C4212122,19,1299139.5N_AN_AN_A
10C4131320,10,81010162.5N_AN_AN_A
11N121220,21,31111N_AN_AN_AN_A
12O111119,21212N_AN_AN_AN_A
13O101013,11414N_AN_AN_AN_A
14O99181313N_AN_AN_AN_A
15O88131514N_AN_AN_AN_A
16H4414N_AN_A6.64N_AN_AN_A
17H6616N_AN_A7.34N_AN_AN_A
18H5515N_AN_A6.76N_AN_AN_A
19H7717N_AN_A7.19N_AN_AN_A
20H3312N_AN_A4.0N_AN_AN_A
21H2211N_AN_A9.83N_AN_AN_A
22H1110N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00881||

C12N14 Mass data:205.037507718
C13N14 Mass data:215.071056096
C12N15 Mass data:206.034542612
C13N15 Mass data:216.068090989

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; baa; bab; ban; bar; bat; bba; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cho; chy; cjk; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; zma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; nph; oih; pac; pae; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbr; tcr; tel; tfu; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aha; ape; aph; ava; azo; bcc; bci; bfr; bmf; bpm; bpn; bte; btl; bxe; cel; cfa; cff; chu; cno; cpf; cpr; cya; cyb; dde; dre; ech; eci; ecsv; emte; esja; espu; ezma; fal; fra; ftf; fth; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; ko; ldb; lma; lsa; lsl; lwe; mav; mcp; mes; msm; mst; mta; mxa; noc; nse; nwi; osa; pca; pen; pfo; plt; ptr; rbe; rde; ret; rha; rle; saa; sab; sao; sat; spd; sph; spi; spj; spk; sru; syd; sye; syf; syg; tbd; xcv; xla; xtr; ade; afm; ani; aor; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; fps; ftl; ftw; har; hbu; hip; hiq; lbu; lip; llm; mbb; mbu; mfa; mms; mpt; msi; nis; nmc; ots; pap; pic; rci; rpe; sen; spf; spu; ssa; sun; syr; syx; tan; vco; vok; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: