Standard Compound Records

Database Entry: cq_00271

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Thiamin;Thiamine;Vitamin B1;Aneurin;Antiberiberi factor
Synonyms:Thiamin;Thiamine;Vitamin B1;Aneurin;Antiberiberi factor;59-43-8;C00378;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol;HMDB00235;;Aneurine;Apatate Drape;Beivon;Bethiamin;Oryzanin;Thiacoat;Thiamine monochloride
Molecular Weight:265.35458
Formula:C12H17N4OS+
CAS:59-43-8;67-03-8;59-43-8
Isomeric SMILES:CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Canonical SMILES:CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
InChI:InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
Experimental Water Solubility:500.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:0.0155 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.11 [Predicted by ALOGPS]; 2.169 [Predicted by PubChem via XLOGP]; -3.93 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00378
PubChem SID:3668
PubChem CID:1130
ChemIDplus:
CHEBI:18385
HMDB:|HMDB00235|
PDB Component ID:
MetaCyc ID:|THIAMINE|
UM-BBD ID:
BMRB ID:|Thiamin|

NMR related

MMCD Experimental_NMR: expnmr_00276 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00235||

HMDB_EXPERIMENTAL_CNMR: HMDB00235||

HMDB_EXPERIMENTAL_HSQC: HMDB00235||

HMDB_PREDICTED_HNMR: HMDB00235 ||

HMDB_PREDICTED_CNMR: HMDB00235 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H9632N_AN_A2.35N_AN_AN_A
2H10632N_AN_A2.35N_AN_AN_A
3H11632N_AN_A2.35N_AN_AN_A
4H6531N_AN_A2.3N_AN_AN_A
5H7531N_AN_A2.3N_AN_AN_A
6H8531N_AN_A2.3N_AN_AN_A
7H14834N_AN_A2.59N_AN_AN_A
8H15834N_AN_A2.59N_AN_AN_A
9H16935N_AN_A2.74N_AN_AN_A
10H17935N_AN_A2.74N_AN_AN_A
11H12733N_AN_A3.86N_AN_AN_A
12H13733N_AN_A3.86N_AN_AN_A
13C3241628,20,555159.0N_AN_AN_A
14C3231530,19,477157.5N_AN_AN_A
15C4282024,26,341010107.0N_AN_AN_A
16C4292127,32,3088143.5N_AN_AN_A
17C4271929,35,191111137.5N_AN_AN_A
18C4261828,21,221212162.5N_AN_AN_A
19C4251731,20,2199164.0N_AN_AN_A
20C132249,10,11,291116.1N_AN_AN_A
21C131236,7,8,252225.2N_AN_AN_A
22C2342614,15,28,306653.4N_AN_AN_A
23C2352716,17,27,333336.8N_AN_AN_A
24C2332512,13,35,184461.1N_AN_AN_A
25N201224,251414N_AN_AN_AN_A
26N211326,251515N_AN_AN_AN_A
27N302223,29,341616N_AN_AN_AN_A
28N221426,2,31313N_AN_AN_AN_A
29O181033,11717N_AN_AN_AN_A
30S191123,271818N_AN_AN_AN_A
31H5424N_AN_A7.68N_AN_AN_A
32H4323N_AN_AN_AN_AN_AN_A
33H2222N_AN_A6.51N_AN_AN_A
34H3222N_AN_A6.51N_AN_AN_A
35H1118N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00235||

C12N14 Mass data:265.112306879
C13N14 Mass data:277.152564932
C12N15 Mass data:269.100446451
C13N15 Mass data:281.140704505

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ama; ana; ape; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; epta; erg; eru; rw; 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; mfl; mga; mge; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mt; mth; mtu; neq; neu; nfa; ngo; nma; nme; nph; oih; pab; pac; pae; pai; par; pcu; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sm; 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; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; ade; aeh; aha; ava; ayw; azo; baf; bam; bcn; bmf; bpm; bpn; bta; bte; bur; bxe; cch; cff; chu; cno; cpf; cpr; cta; cya; cyb; dde; deh; dme; dsy; eci; ecp; ecsv; emte; erw; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hch; hpa; hso; hwa; jan; ko; lma; lsa; lsl; lwe; mag; mav; mcp; mes; msm; mst; mta; mtc; net; nmu; noc; nwi; osa; pat; pca; pen; pfo; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rsp; saa; sab; sat; sbo; sde; sdy; sgl; she; shm; sma; spd; sph; spi; spj; spk; sru; ssn; syd; sye; syf; syg; tbd; tcr; tcx; tdn; ter; xcv; xla; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint-130-01; lint189518; ljoh257314; llac1360; lmon-365-01; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmaz192952; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nost-pcc-01; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save-xxx-01; save227882; sboy300268; scer-s28-01; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom-xxx-01; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tten119072; tthe-b27-01; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; aau; aav; aba; ace; afm; ajs; ani; aor; aph; apl; art; asa; bad; bay; bbk; bbt; bch; bci; bcy; bml; bmn; bmv; bpd; bpl; bra; btl; cba; cbd; cbe; cbf; cbh; cbo; cdf; cel; cfa; cfe; cjd; cjj; ckl; cmi; cph; csa; cth; dge; dno; dvl; ech; ecv; eli; eppa; fps; ftn; ftw; gga; hac; har; hha; hne; kpn; lbj; lbl; lbr; lbu; lca; ldb; lga; lip; llc; llm; lme; maq; mbb; mbu; mem; mfa; mgm; mhu; mkm; mmc; mmq; mmr; mms; mpt; mtp; mul; mva; mxa; nar; nha; nis; nmc; nse; ooe; pap; pau; pcr; pde; pic; pin; pmb; pmc; pme; pmf; pmg; pna; pnu; ppd; ppe; rma; rpd; rpe; rsh; rxy; sae; sal; sao; saz; sbl; sdn; sen; sfr; sfu; sfv; shn; shw; sit; slo; spf; spu; ssa; ste; stp; sus; swo; syr; syx; tbr; tet; vco; vei; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_15993|
Comments: