Standard Compound Records

Database Entry: cq_00443

2D-Structure

3D-Structure

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Basic Information

Name:3-Hydroxyanthranilate;3-Hydroxyanthranilic acid
Synonyms:3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;2-AMINO-3-HYDROXY-BENZOIC ACID;2-Amino-3-hydroxybenzoic acid;3-Hydroxy-anthranilsaeure [German];3-Ohaa;3-Oxyanthranilic acid;4-14-00-02071 (Beilstein Handbook Reference);548-93-6;AI3-52837;Anthranilic acid, 3-hydroxy-;Anthranilic acid, 3-hydroxy- (8CI);BRN 0973356;Benzoic acid, 2-amino-3-hydroxy-;CCRIS 4427;EINECS 208-962-5;HSDB 4040;NSC 522891;2-amino-3-hydroxy-benzoic acid;HMDB01476;;2-Amino-3-hydroxybenzoate;2-amino-3-hydroxy-Benzoate;3-Hydroxy-2-aminobenzoate;3-Hydroxy-2-aminobenzoic acid;3-Hydroxy-anthranilsaeure;3-Oxyanthranilate;3-hydroxanthranilate;3-hydroxy-Anthranilate;3-hydroxy-Anthranilic acid
Molecular Weight:153.13538
Formula:C7H7NO3
CAS:548-93-6
Isomeric SMILES:C1=CC(=C(C(=C1)O)N)C(=O)O
Canonical SMILES:C1=CC(=C(C(=C1)O)N)C(=O)O
InChI:InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:10.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.81 [Predicted by ALOGPS]; 1.012 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00632
PubChem SID:154362
PubChem CID:86
ChemIDplus:000548936
CHEBI:15793
HMDB:|HMDB01476|
PDB Component ID:|3HA|
MetaCyc ID:|3-HYDROXY-ANTHRANILATE|
UM-BBD ID:|c0905|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00316 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01476||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131215,14,511120.0N_AN_A114.0
2C3151413,18,722123.5N_AN_A121.5
3C3141313,16,633122.0N_AN_A116.7
4C4181715,17,1244111.5N_AN_A110.3
5C4161514,17,1055144.5N_AN_A140.9
6C4171618,16,1166141.5N_AN_A144.3
7C4121118,9,877169.5N_AN_A169.9
8N111017,3,488N_AN_AN_AN_A
9O10916,299N_AN_AN_AN_A
10O9812,11010N_AN_AN_AN_A
11O87121110N_AN_AN_AN_A
12H5413N_AN_A6.66N_AN_AN_A
13H7615N_AN_A7.41N_AN_AN_A
14H6514N_AN_A6.82N_AN_AN_A
15H3311N_AN_A5.85N_AN_AN_A
16H4311N_AN_A5.85N_AN_AN_A
17H2210N_AN_A9.83N_AN_AN_A
18H119N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01476||

C12N14 Mass data:153.042593096
C13N14 Mass data:160.066076961
C12N15 Mass data:154.039627989
C13N15 Mass data:161.063111854

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; ava; baa; bab; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; 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; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; el; o; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; 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; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; su; msy; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; par; pcu; pfa; pfl; pfo; 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; sil; sma; sme; mu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; aeh; aha; ape; aph; art; azo; bam; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cfa; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; elco; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mav; mbu; mcp; mes; mfa; mhu; mkm; mmc; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; plt; pol; ppd; ptr; rbe; rde; reh; ret; rha; rle; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sfr; sfu; sgl; she; shm; shn; shw; sit; smu; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tdn; ter; xla; xtr; ypa; ypn; afer243159; aful2234; apha212042; asp76114; avar240292; bbac264462; bbro518; bbur139; bgar290434; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsub1423; bsui204722; cace1488; ccav227941; cdip1717; ceff196164; cglu196627; cjej192222; cper1502; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; ecan269484; echa205920; erum302405; fnuc190304; gkau235909; hhep235279; hpyl85963; hsp64091; human; iloi283942; ljoh257314; llac1360; lpne272624; lxyl281090; mgen2097; mhyo295358; mjan243232; mlep1769; mlot381; mpen28227; mpul2107; mthe187420; mxan246197; neur228410; nmul323848; noce323261; nwin323098; oihe182710; paer287; parc259536; pgin242619; pint246198; pmar59919; pmar74546; pmar74547; psp117; ptor263820; reut264198; rpro782; rsph272943; saur93062; save227882; selo1140; sent295319; sent90370; sepi176280; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; taci2303; tcru317025; tden292415; tten119072; tvol50339; uure2130; vcho243277; vfis312309; vvul216895; wsuc844; xaxo190486; xcam314565; acb; acr; ade; afm; afw; ajs; amt; ang; ani; aor; apl; asu; bay; bbk; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; ecv; eli; ent; fjo; fps; ftw; har; hbu; hha; hip; hiq; kra; lbu; lip; llm; maq; mbb; mbn; mem; mgi; mjl; mmr; mms; mpt; msi; nis; nmc; oan; ots; pap; pau; pic; pmy; pna; pnu; ppf; prw; rci; rsh; rsq; rxy; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; vco; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: