Standard Compound Records

Database Entry: cq_00074

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate
Synonyms:Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;1-Amino-2-carboxybenzene;118-92-3;14342-65-5;2-Aminobenzoic acid;2-Carboxyaniline;2099-63-0;4-27-00-07875 (Beilstein Handbook Reference);552-37-4;60613-06-1;7058-55-1;7459-95-2;80206-34-4;AI3-02408;ANTHRANILIC ACID;BRN 0471803;Benzoic acid, 2-amino-;Benzoic acid, o-amino-;CCRIS 49;Caswell No. 033G;EINECS 204-287-5;HSDB 1321;Kyselina anthranilova [Czech];Kyselina o-aminobenzoova [Czech];NCI-C01730;NSC 144;o-Anthranilic acid;o-Carboxyaniline;ortho-Aminobenzoic acid;2-aminobenzoic acid;HMDB01123;;2-Aminophenylacetate;2-Aminophenylacetic acid;2-amino-Benzoate;2-amino-Benzoic acid;Aminobenzoate;Aminobenzoic acid;Anthranate;Anthranic acid;Carboxyaniline;H-2-Abz-OH;Kyselina anthranilova;Kyselina o-aminobenzoova;Ortho-amidobenzoate;Ortho-amidobenzoic acid;Ortho-aminobenzoate;Vitamin L;anthranilic acid gr;o-Aminobenzoate;o-Anthranilate;o-amino-Benzoate;o-amino-Benzoic acid
Molecular Weight:137.13598
Formula:C7H7NO2
CAS:118-92-3;14342-65-5;2099-63-0;552-37-4;60613-06-1;7058-55-1;7459-95-2;80206-34-4
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)O)N
Canonical SMILES:C1=CC=C(C(=C1)C(=O)O)N
InChI:InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
Experimental Water Solubility:3.5 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:6.79 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.21 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.78 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00108
PubChem SID:151521
PubChem CID:227
ChemIDplus:000118923
CHEBI:30754
HMDB:|HMDB01123|
PDB Component ID:|BE2|
MetaCyc ID:|ANTHRANILATE|
UM-BBD ID:|c0345|
BMRB ID:|anthranilic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00025 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131212,15,511118.5120.384N_A116.2
2C3121113,14,422135.0141.735N_A133.6
3C3151413,17,733131.0140.096N_A131.1
4C3141312,16,644116.0119.874N_A114.5
5C4171615,16,1155110.0113.934N_A109.6
6C4161514,17,1066151.0157.499N_A151.4
7C4111017,9,877169.5182.050N_A169.5
8N10916,2,388N_A82.831N_AN_A
9O9811,199N_AN_AN_AN_A
10O8711109N_AN_AN_AN_A
11H5413N_AN_A7.067.733N_AN_A
12H4312N_AN_A7.198.322N_AN_A
13H7615N_AN_A7.859.286N_AN_A
14H6514N_AN_A6.677.486N_AN_A
15H2210N_AN_A5.854.435N_AN_A
16H3210N_AN_A5.858.974N_AN_A
17H119N_AN_A12.86.300N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01123||

C12N14 Mass data:137.047678474
C13N14 Mass data:144.071162339
C12N15 Mass data:138.044713367
C13N15 Mass data:145.068197232

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; cte; cvi; daga; dame; d; r; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; deh; det; dfru; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; su; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pae; pai; par; pfl; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; pu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sai; 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; sty; syc; syn; syw; tac; tbd; tel; tfu; tko; tma; tte; th; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dar; dde; ddpo; dge; dpyo; dvl; eci; ecp; ecsv; emte; esja; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gsu; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lma; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; pis; plt; pmi; pna; pol; ppd; ppu; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tbr; tcr; tcx; tdn; ter; tth; ypa; ypn; aaeo63363; afer243159; aful2234; anae240017; asp62977; asp76114; avar240292; baph198804; baph224915; bbac264462; bbro518; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; ctep194439; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tcru317025; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cfa; cfe; cjd; cjj; ckl; cmi; csc; cth; deb; dpkn; drm; dsy; ecv; eli; fjo; fps; ftw; gga; gur; har; hip; hiq; kra; lip; llm; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tpt; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: