Standard Compound Records

Database Entry: cq_00229

2D-Structure

3D-Structure

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Basic Information

Name:Pyridoxine;Pyridoxol
Synonyms:Pyridoxine;Pyridoxol;2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine;2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine;2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German];2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine;2-Picoline-4,5-dimethanol, 3-hydroxy-;3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-;3-Hydroxy-4,5-dimethylol-alpha-picoline;5-Hydroxy-6-methyl-3,4-pyridinedimethanol;58-56-0;65-23-6;Adermine;EINECS 200-603-0;Gravidox;Hydoxin;PYRIDOXINE;Piridossina [DCIT];Piridoxina [INN-Spanish];Pyridoxin;Pyridoxinum [INN-Latin];Pyridoxolum;2-methyl-4,5-dimethylol-pyridin-3-ol;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;HMDB00239;;3-hydroxy-2-Picoline-4,5-dimethanol;Piridossina;Piridoxina;Pyridoxinum;vitamin B6;2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine
Molecular Weight:169.17784
Formula:C8H11NO3
CAS:58-56-0;65-23-6
Isomeric SMILES:CC1=NC=C(C(=C1O)CO)CO
Canonical SMILES:CC1=NC=C(C(=C1O)CO)CO
InChI:InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Experimental Water Solubility:79 mg/mL [HMP experimental]
Predicted Water Solubility:282.0 mg/mL [MEYLAN,WM et al. (1996)]; 16.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.77 [SANGSTER (1993)]
Predicted LogP(octanol-water):-0.57 [Predicted by ALOGPS]; -0.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00314
PubChem SID:149073
PubChem CID:1054
ChemIDplus:000065236
CHEBI:16709
HMDB:|HMDB00239||HMDB02075|
PDB Component ID:
MetaCyc ID:|PYRIDOXINE|
UM-BBD ID:
BMRB ID:|Pyridoxine|

NMR related

MMCD Experimental_NMR: expnmr_00290 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00239||

HMDB_EXPERIMENTAL_HSQC: HMDB00239||

HMDB_PREDICTED_HNMR: HMDB00239 ||

HMDB_PREDICTED_CNMR: HMDB00239 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211718,5,6,71118.9N_AN_A18.9
2C3161219,15,422141.0N_AN_A138.6
3C2221819,13,8,93366.1N_AN_A58.7
4C2231920,14,10,114459.9N_AN_A56.6
5C4181421,17,1555148.0N_AN_A145.8
6C4191516,22,2066132.0N_AN_A131.9
7C4201623,19,1777134.0N_AN_A132.9
8C4171318,20,1288149.5N_AN_A149.6
9N151116,1899N_AN_AN_AN_A
10O13922,21010N_AN_AN_AN_A
11O141023,31111N_AN_AN_AN_A
12O12817,11212N_AN_AN_AN_A
13H5521N_AN_A2.55N_AN_AN_A
14H6521N_AN_A2.55N_AN_AN_A
15H7521N_AN_A2.55N_AN_AN_A
16H8622N_AN_A4.79N_AN_AN_A
17H9622N_AN_A4.79N_AN_AN_A
18H10723N_AN_A4.79N_AN_AN_A
19H11723N_AN_A4.79N_AN_AN_A
20H4416N_AN_A8.61N_AN_AN_A
21H2213N_AN_A5.39N_AN_AN_A
22H3314N_AN_A5.39N_AN_AN_A
23H1112N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00239|| HMDB02075||

C12N14 Mass data:169.073893225
C13N14 Mass data:177.100731927
C12N15 Mass data:170.070928118
C13N15 Mass data:178.09776682

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bfl; bfs; bga; bhe; bja; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cjr; cme; cne; cpe; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; ftu; gox; gsu; hdu; hin; hit; hsa; ilo; lac; l; c; lil; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mka; mle; mlo; mmu; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; nph; nwi; oih; pac; pae; par; pfa; pfl; pfo; pgi; pha; plu; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pub; rba; reu; rno; rpa; rso; rsp; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; s; x; sha; sil; sma; sme; son; spa; spb; spo; spt; spz; ssp; sth; stm; stt; sty; syn; tbr; tde; tel; tfu; tpa; vch; vfi; vpa; vvu; vvy; wbr; wol; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aav; abo; ace; ade; aeh; aha; aph; baf; bam; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; bxe; chu; cpf; cpr; csa; dde; dge; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hch; hne; hso; jan; ko; lic; lma; lsa; mag; mav; mes; mkm; mmc; mmr; msm; mva; mxa; nar; nca; nha; osa; pat; pcr; pde; pen; pin; pol; ptr; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; sab; sal; saz; sbo; sde; sdn; sdy; sfr; sfx; sgl; she; shm; shw; sit; sph; spi; spj; spk; sru; ssc; ssn; tcr; tcx; xla; ypa; ypn; afer243159; agro; amar234826; apha212042; asp62977; avar240292; babo262698; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bjap224911; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsui204722; btha57975; bthe226186; caulo; cblo203907; cblo291272; cbur227377; cdip1717; cglu196627-1; cglu196627; cpel335992; cper1502; ctet212717; cvio243365; ddes207559; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; erum254945; erum302405; frant; goxy290633; hche349521; hduc233412; hinf281310; hinf71421; human; iloi283942; laci272621; lint189518; lpla220668; lpne272624; lxyl281090; meta; mlep1769; mlot381; msme246196; mtbcdc; mtbrv; mxan246197; nfar247156; ngon242231; nmen491; nmen65699; nsen222891; nsp103690; nwin323098; pacn267747; paer287; parc259536; pflu205922; pgin242619; phal326442; plum243265; pmar74547; ppro298386; psp117; psyr223283; reut264198; rpal258594; rrub269796; rsol305; rsph272943; save227882; sdys300267; sent209261; sent295319; sent90370; sfle198214; shigella; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssp1148; styp99287; tcru317025; telo197221; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; ajs; ani; aor; apl; asu; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cfa; cmi; dno; dpkn; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gga; har; hha; hip; kra; lbu; maq; mbb; mgi; mjl; mms; mmw; mpt; nmc; nse; oan; pap; pau; pic; pla; pmf; pmy; pna; pnu; ppf; prw; rrs; rsh; rsq; sbl; sbm; sen; sfv; shn; slo; smd; spc; spu; ssa; stp; swi; syr; syx; tet; vco; vei; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: