Standard Compound Records

Database Entry: cq_00185

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Nicotinate;Nicotinic acid;Niacin;3-Pyridinecarboxylic acid
Synonyms:Nicotinate;Nicotinic acid;Niacin;3-Pyridinecarboxylic acid;10361-13-4;123574-58-3;16518-17-5;1976-28-9;28029-53-0;28029-54-1;3-Carboxylpyridine;3-Carboxypyridine;36321-41-2;3789-96-6;5-22-02-00057 (Beilstein Handbook Reference);53890-72-5;54-86-4;59-67-6;636-79-3;7069-06-9;823-77-8;99148-57-9;AI3-18994;Acide nicotinique [INN-French];Acido nicotinico [INN-Spanish];Acidum nicotinicum;Acidum nicotinicum [INN-Latin];Akotin;Apelagrin;BRN 0109591;Bionic;CCRIS 1902;Caswell No. 598;Daskil;Davitamon PP;Diacin;Direktan;EINECS 200-441-0;EPA Pesticide Chemical Code 056701;Efacin;Enduracin;HSDB 3134;Kyselina nikotinova [Czech];Linic;NAH;NICO;NICOTINIC ACID;NSC 169454;Naotin;Niac;Niacin [USAN];Niaspan;Nicacid;Nicagin;Nicamin;Nicangin;Nico-400;Nico-span;Nicobid;Nicocap;Nicocidin;Nicocrisina;Nicodan;Nicodelmine;Nicodon;Nicolar;Niconacid;Niconat;Niconazid;Nicorol;Nicosan 3;Nicoside;Nicosyl;Nicotamin;Nicotene;Nicotil;Nicotine acid;Nicotinipca;Nicotinsaure [German];Nicovasan;Nicovasen;Nicyl;Nipellen;Nyclin;Pellagramin;Pellagrin;Pelonin;Peviton;Pyridine-3-carboxylic acid;Pyridine-beta-carboxylic acid;Pyridine-carboxylique-3 [French];Pyridinecarboxylic acid, 3-;S115;SK-Niacin;SR 4390;Slo-niacin;Tega-Span;Tinic;Vitaplex N;Wampocap;nicotinic acid;pyridine-3-carboxylic acid;HMDB01488;;3-Pyridinecarboxylate;3-Pyridylcarboxylate;3-Pyridylcarboxylic acid;Niacor;Vitamin B5;niacine;vitamin B3
Molecular Weight:123.1094
Formula:C6H5NO2
CAS:10361-13-4;123574-58-3;16518-17-5;1976-28-9;28029-53-0;28029-54-1;36321-41-2;3789-96-6;53890-72-5;54-86-4;59-67-6;636-79-3;7069-06-9;823-77-8;99148-57-9
Isomeric SMILES:C1=CC(=CN=C1)C(=O)O
Canonical SMILES:C1=CC(=CN=C1)C(=O)O
InChI:InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Experimental Water Solubility:18.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:80.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.36 [SANGSTER (1993)]
Predicted LogP(octanol-water):0.29 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00253
PubChem SID:148918
PubChem CID:938
ChemIDplus:000059676
CHEBI:15940
HMDB:|HMDB01488|
PDB Component ID:|NIO|
MetaCyc ID:|NIACINE|
UM-BBD ID:
BMRB ID:|niacin|

NMR related

MMCD Experimental_NMR: expnmr_00100 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01488||

HMDB_EXPERIMENTAL_HSQC: HMDB01488||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121213,9,411124.0129.360N_A123.3
2C3131312,14,522138.0142.735N_A145.6
3C39912,8,233152.5163.772N_AN_A
4C3101014,8,344151.0162.376N_AN_A
5C4141413,10,1155128.0130.752N_A127.2
6C4111114,6,766169.5177.375N_A166.2
7N889,1077N_A353.155N_AN_A
8O661188N_AN_AN_AN_A
9O7711,198N_AN_AN_AN_A
10H4412N_AN_A7.458.746N_AN_A
11H5513N_AN_A8.179.675N_AN_A
12H229N_AN_A8.7110.440N_AN_A
13H3310N_AN_A9.0411.164N_AN_A
14H117N_AN_A12.86.700N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01488||

C12N14 Mass data:123.03202841
C13N14 Mass data:129.052157437
C12N15 Mass data:124.029063303
C13N15 Mass data:130.04919233

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ape; atc; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cne; cpe; cps; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcg; dcin; dcnb; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehan; ehi; ehvu; eles; elsa; emtr; eosa; esbi; esof; estu; etae; ezma; fnu; ftu; gka; gsu; hdu; hin; hit; hpj; hpy; hsa; ilo; lac; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mka; mle; mlo; mma; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; nfa; ngo; nma; nme; noc; nph; oih; pab; pac; pae; par; pfl; pfo; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rso; sac; sag; 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; sty; tcr; tde; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; ype; ypk; ypm; yps; zmo; aau; aav; aba; ade; aeh; aha; ajs; ana; art; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; chu; cno; cpf; cpr; csa; cya; cyb; dcgr; dde; deh; dge; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mcp; mes; mgm; mkm; mmc; msm; mva; mxa; nca; nha; nmu; pca; pcr; pde; pen; pin; plt; pna; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rru; rsp; saa; sab; sao; sat; sbo; sdn; sdy; sfu; sgl; she; shm; sit; spd; sph; spi; spj; spk; sru; ssn; tbr; tel; ter; xla; xoo; xtr; ypa; ypn; aful2234; agro; anae240017; anthra; aper56636; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; ecun-xxx-01; efae226185; fnuc190304; gkau235909; gmet269799; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hmar272569; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mhyo295358; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; acr; afm; afw; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cmi; cth; dno; dpkn; dsy; ecv; ent; fjo; fps; ftn; ftw; har; hip; hiq; lbu; llm; mbb; mgi; mhu; mjl; mms; nis; nmc; oan; pap; pau; pic; pmy; ppf; prw; rsh; rsq; sen; sfr; sfv; shn; smd; spf; spu; ssa; tan; tet; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: