Standard Compound Records

Database Entry: cq_01222

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Dethiobiotin;Desthiobiotin
Synonyms:Dethiobiotin;Desthiobiotin;(+)-Dethiobiotin;(4R-cis)-5-Methyl-2-oxoimidazolidine-4-hexanoic acid;17866-65-8;29117-52-0;4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-;4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)-;4-Methyl-5-(omega-carboxyamyl)imidazolidone-2;5-Methyl-2-oxo-4-imidazolidinecaproic acid;533-48-2;AI3-26390;Biotin, dethio-;EINECS 208-566-2;d-Dethiobiotin;epsilon-(4-Methyl-5-imidazolidone-2)caproic acid;6-(5-methyl-2-oxo-imidazolidin-4-yl)hexanoic acid
Molecular Weight:214.26152
Formula:C10H18N2O3
CAS:17866-65-8;29117-52-0;533-48-2
Isomeric SMILES:CC1C(NC(=O)N1)CCCCCC(=O)O
Canonical SMILES:CC1C(NC(=O)N1)CCCCCC(=O)O
InChI:InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:744 mg/L at 25 oC [MEYLAN,WM et al. (1996)]; 1.39 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.72 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]; 1.32 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01909
PubChem SID:679878
PubChem CID:643
ChemIDplus:000533482
CHEBI:16691
HMDB:|HMDB03581|
PDB Component ID:|DTB|
MetaCyc ID:|DETHIOBIOTIN|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00380 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3332632,23,31,188864.9N_AN_AN_A
2C3322533,22,26,177745.0N_AN_AN_A
3N231633,24,31212N_AN_AN_AN_A
4C2312433,30,15,165534.4N_AN_AN_A
5N221532,24,21111N_AN_AN_AN_A
6C1261932,4,5,61120.5N_AN_AN_A
7C4241723,22,191010164.5N_AN_AN_A
8C2302331,29,13,143323.8N_AN_AN_A
9O1912241515N_AN_AN_AN_A
10C2292230,28,11,122229.0N_AN_AN_A
11C2282129,27,9,104424.7N_AN_AN_A
12C2272028,25,7,86636.1N_AN_AN_A
13C4251827,21,2099177.5N_AN_AN_A
14O211425,11313N_AN_AN_AN_A
15O2013251413N_AN_AN_AN_A
16H181133N_AN_A4.2N_AN_AN_A
17H171032N_AN_A4.38N_AN_AN_A
18H15931N_AN_A1.51N_AN_AN_A
19H16931N_AN_A1.51N_AN_AN_A
20H4426N_AN_A1.36N_AN_AN_A
21H5426N_AN_A1.36N_AN_AN_A
22H6426N_AN_A1.36N_AN_AN_A
23H13830N_AN_A1.29N_AN_AN_A
24H14830N_AN_A1.29N_AN_AN_A
25H11729N_AN_A1.29N_AN_AN_A
26H12729N_AN_A1.29N_AN_AN_A
27H9628N_AN_A1.56N_AN_AN_A
28H10628N_AN_A1.56N_AN_AN_A
29H7527N_AN_A2.23N_AN_AN_A
30H8527N_AN_A2.23N_AN_AN_A
31H3323N_AN_A6.0N_AN_AN_A
32H2222N_AN_A6.0N_AN_AN_A
33H1121N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:214.131742455
C13N14 Mass data:224.165290833
C12N15 Mass data:216.125812241
C13N15 Mass data:226.159360619

Miscellanea

Order_Status:DONE
Organism:aae; aci; ama; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bbr; bca; bce; bcz; bfs; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; ccr; cdi; cef; cgb; cgl; cje; cjk; cjr; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; cvi; dar; dcnb; ddha; dkla; dkwa; dncr; dps; dsba; dsmi; dspd; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; egar; egma; egra; ehvu; eles; emtr; eosa; eppa; erg; eru; erw; esbi; esof; estu; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; ilo; lic; lil; lpf; lpn; lpp; mac; map; mba; mbo; mca; mja; mle; mlo; mma; m; p; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; rba; reu; rfe; rpa; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; son; spo; spt; s; o; sth; stm; sto; stt; sty; syc; syn; syw; tbd; tel; tko; tma; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ace; ade; aeh; aha; aph; azo; bam; bch; bci; bcn; bfr; bmf; bpm; bte; bxe; cch; cff; chu; chy; cno; cpf; cph; cpr; csa; cya; dde; dvl; ech; eci; ecp; esja; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; ko; mag; mav; mfa; mgm; mkm; mmc; mmp; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; plt; pmi; pol; ppd; rde; reh; rfr; rha; rma; rme; rpb; rpc; rpd; rpe; rsp; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sru; ssn; sso; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; aaeo63363; afer243159; amar234826; apha212042; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbro518; bcer226900; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; iloi283942; lint189518; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psyr223283; reut264198; rfel315456; rpal258594; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; sone211586; spne1313; spom246200; spyo160490; spyo186103; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; tcru317025; tden243275; tden292415; telo197221; tmar2336; tten119072; tthe300852; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; ajs; amt; ani; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; csc; cth; drm; dsy; ecv; eli; ent; fjo; fps; ftw; gur; har; hha; hip; hiq; lip; llm; mae; maq; mbb; mbu; mgi; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppf; prw; pvi; rsh; sah; saj; sbl; sbm; sen; sfv; shn; slo; spc; stp; sun; swi; swo; syr; syx; vco; vok; xau; xom; ypi; ypp
Location:Fridge C UW Box 2 H7
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;hmdb
Similar Structure:
Comments: