Standard Compound Records

Database Entry: cq_00182

2D-Structure

3D-Structure

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Basic Information

Name:Pyridoxal
Synonyms:Pyridoxal;3-Hydroxy-5-hydroxymethyl-2-methyl-4-pyridincarbaldehyd;4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (9CI);5-21-13-00044 (Beilstein Handbook Reference);66-72-8;BRN 0383768;EINECS 200-630-8;PYRIDOXAL;Pyridoxaldehyde;3-hydroxy-2-methyl-5-methylol-isonicotinaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxaldehyde;HMDB01545;;3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde
Molecular Weight:167.16196
Formula:C8H9NO3
CAS:66-72-8
Isomeric SMILES:CC1=NC=C(C(=C1O)C=O)CO
Canonical SMILES:CC1=NC=C(C(=C1O)C=O)CO
InChI:InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Experimental Water Solubility:500.0 mg/mL [COFFEN,DL (1978)]
Predicted Water Solubility:11.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.02 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]; 0.45 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00250
PubChem SID:149100
PubChem CID:1050
ChemIDplus:000066728
CHEBI:17310
HMDB:|HMDB01545|
PDB Component ID:|PXL|
MetaCyc ID:|PYRIDOXAL|
UM-BBD ID:
BMRB ID:|pyridoxal|

NMR related

MMCD Experimental_NMR: expnmr_00109 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01545||

HMDB_EXPERIMENTAL_HSQC: HMDB01545||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201717,5,6,71118.617.928N_AN_A
2C3151219,13,422142.5147.046N_AN_A
3C2211819,12,8,93365.664.302N_AN_A
4C3141118,10,344191.0198.289N_AN_A
5C4171420,16,1355149.0152.777N_AN_A
6C4191615,21,1866127.5140.775N_AN_A
7C4181514,19,1677129.5126.123N_AN_A
8C4161317,18,1188152.0157.419N_AN_A
9N131015,1799N_A372.799N_AN_A
10O12921,21010N_AN_AN_AN_A
11O11816,11212N_AN_AN_AN_A
12O107141111N_AN_AN_AN_A
13H5520N_AN_A2.553.991N_AN_A
14H6520N_AN_A2.553.487N_AN_A
15H7520N_AN_A2.553.484N_AN_A
16H8621N_AN_A4.796.454N_AN_A
17H9621N_AN_A4.796.452N_AN_A
18H4415N_AN_A9.0110.457N_AN_A
19H3314N_AN_A9.6111.901N_AN_A
20H2212N_AN_A5.390.499N_AN_A
21H1111N_AN_A9.835.647N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01545||

C12N14 Mass data:167.05824316
C13N14 Mass data:175.085081863
C12N15 Mass data:168.055278054
C13N15 Mass data:176.082116756

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;pdb;biocyc
Similar Structure:
Comments: