Standard Compound Records

Database Entry: cq_00735

2D-Structure

3D-Structure

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Basic Information

Name:Thiamin monophosphate;Thiamine monophosphate;Thiamin phosphate;Thiamine phosphate;TMP
Synonyms:Thiamin monophosphate;Thiamine monophosphate;Thiamin phosphate;Thiamine phosphate;TMP;532-40-1;C01081;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethoxyphosphonic acid;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethoxyphosphonic acid;thiamine-phosphate;thiamin-P;thiamine-Pi;ThP
Molecular Weight:345.334481
Formula:C12H18N4O4PS+
CAS:532-40-1
Isomeric SMILES:CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
Canonical SMILES:CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
InChI:InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01081
PubChem SID:4319
PubChem CID:1131
ChemIDplus:
CHEBI:18338
HMDB:
PDB Component ID:|TPS|
MetaCyc ID:|THIAMINE-P|
UM-BBD ID:
BMRB ID:|thiamine_monophosphate|

NMR related

MMCD Experimental_NMR: expnmr_00713 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1362633,10,11,121116.1N_AN_AN_A
2C1352531,7,8,92225.2N_AN_AN_A
3C3281832,24,655159.0N_AN_AN_A
4C3271734,23,577157.5N_AN_AN_A
5C2392937,30,17,183334.2N_AN_AN_A
6C2372739,22,13,144466.1N_AN_AN_A
7C2382832,34,15,166653.4N_AN_AN_A
8C4332336,30,3488143.5N_AN_AN_A
9C4312135,24,2599164.0N_AN_AN_A
10C4322228,38,291010107.0N_AN_AN_A
11C4302039,33,231111137.5N_AN_AN_A
12C4291932,26,251212162.5N_AN_AN_A
13N261629,3,41313N_AN_AN_AN_A
14N241428,311414N_AN_AN_AN_A
15N251531,291515N_AN_AN_AN_A
16N342427,38,331616N_AN_AN_AN_A
17O201140,11717N_AN_AN_AN_A
18O211140,21817N_AN_AN_AN_A
19O1910401917N_AN_AN_AN_A
20O221237,402020N_AN_AN_AN_A
21P403020,21,19,222121N_AN_AN_AN_A
22S231327,302222N_AN_AN_AN_A
23H10636N_AN_A2.35N_AN_AN_A
24H11636N_AN_A2.35N_AN_AN_A
25H12636N_AN_A2.35N_AN_AN_A
26H7535N_AN_A2.3N_AN_AN_A
27H8535N_AN_A2.3N_AN_AN_A
28H9535N_AN_A2.3N_AN_AN_A
29H17939N_AN_A2.92N_AN_AN_A
30H18939N_AN_A2.92N_AN_AN_A
31H13737N_AN_A4.36N_AN_AN_A
32H14737N_AN_A4.36N_AN_AN_A
33H15838N_AN_A2.59N_AN_AN_A
34H16838N_AN_A2.59N_AN_AN_A
35H6428N_AN_A7.68N_AN_AN_A
36H5327N_AN_AN_AN_AN_AN_A
37H3226N_AN_A6.51N_AN_AN_A
38H4226N_AN_A6.51N_AN_AN_A
39H1120N_AN_A2.0N_AN_AN_A
40H2121N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:345.078637287
C13N14 Mass data:357.118895341
C12N15 Mass data:349.06677686
C13N15 Mass data:361.107034913

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; d; mo; dcbr; dcgr; dcin; dcnb; ddha; ddpo; deh; det; dfru; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egma; ehi; ehvu; emtr; eosa; eppa; erg; eru; erw; esof; estu; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; lo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; 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; pac; pae; pai; par; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; pa; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spb; spn; spo; spr; spt; spz; sso; ssp; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tel; tfu; tko; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; pm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; aph; art; azo; bam; bch; bci; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dbmo; dde; dge; dvl; ech; eci; ecp; esja; fal; fra; ftf; fth; gbe; gfo; gme; hch; hne; hpa; hso; hwa; ilo; ko; lsa; lsl; lwe; mag; mav; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; pat; pca; pde; pen; pfo; pin; plt; pmi; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpa; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypm; 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; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; laci272621; lint189518; ljoh257314; llac1360; 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; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; 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; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; ajs; amt; apl; asu; bas; bay; bbk; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; buc; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cel; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; dme; dpkn; drm; dsy; ecsv; ecv; eli; ent; espu; fjo; fps; ftw; gga; har; hha; hip; hiq; jan; kra; lip; llm; lma; lre; lxx; mae; maq; mbb; mbn; mbu; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; nse; oan; pap; pau; pcr; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppd; ppf; prw; pvi; rci; rno; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; stp; sun; swi; syr; syx; tet; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 J2
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:
Comments: