Standard Compound Records

Database Entry: cq_00084

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Biotin;D-Biotin;Vitamin H;Coenzyme R
Synonyms:Biotin;D-Biotin;Vitamin H;Coenzyme R;3H-Biotin;56846-45-8;5-[(1R,2S,5S)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanoic acid;HMDB00030;;(+)-Biotin;(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valerate;(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid;(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valerate;(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid;5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate;5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid;Biodermatin;Bioepiderm;Bios II;D(+)-Biotin;D-(+)-Biotin;Factor S;Injacom H;Lutavit H2;Meribin;Rovimix H 2;Vitamin B7;cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valerate;cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid;hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoate;hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid;hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoate;hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-d]imidazole-4-pentanoic acid;5-(3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl)pentanoic acid
Molecular Weight:244.31064
Formula:C10H16N2O3S
CAS:56846-45-8;58-85-5
Isomeric SMILES:C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
Canonical SMILES:C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
InChI:InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Experimental Water Solubility:0.22 mg/mL [MERCK INDEX (1996)]; 3 mg/mL [HMP experimental]
Predicted Water Solubility:1.25 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.17 [Predicted by ALOGPS]; 0.5 [Predicted by PubChem via XLOGP]; 0.39 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00120
PubChem SID:749077
PubChem CID:171548
ChemIDplus:056846458
CHEBI:15956
HMDB:|HMDB00030|
PDB Component ID:|BTN|
MetaCyc ID:|BIOTIN|
UM-BBD ID:
BMRB ID:|biotin|

NMR related

MMCD Experimental_NMR: expnmr_00212 ||

HMDB_PREDICTED_HNMR: HMDB00030 ||

HMDB_PREDICTED_CNMR: HMDB00030 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1813241515N_AN_AN_AN_A
2C4241918,22,211010164.5N_AN_A165.9
3N221724,32,31212N_AN_AN_AN_A
4C3322722,30,31,169961.7N_AN_A62.8
5C3302532,29,20,147755.5N_AN_A56.2
6C2292430,28,12,133327.1N_AN_A28.6
7C2282329,27,10,111125.7N_AN_A29.2
8C2272228,26,8,92224.3N_AN_A26.6
9C2262127,23,6,74436.1N_AN_A38.2
10C4231826,19,1788177.5N_AN_A184.3
11O191423,11313N_AN_AN_AN_A
12O1712231413N_AN_AN_AN_A
13S201530,251616N_AN_AN_AN_A
14C2252020,31,4,55541.1N_AN_A40.6
15C3312632,25,21,156660.4N_AN_A61.1
16N211624,31,21111N_AN_AN_AN_A
17H161132N_AN_A4.59N_AN_AN_A
18H14930N_AN_A3.36N_AN_AN_A
19H12829N_AN_A1.62N_AN_AN_A
20H13829N_AN_A1.62N_AN_AN_A
21H10728N_AN_A1.29N_AN_AN_A
22H11728N_AN_A1.29N_AN_AN_A
23H8627N_AN_A1.56N_AN_AN_A
24H9627N_AN_A1.56N_AN_AN_A
25H6526N_AN_A2.23N_AN_AN_A
26H7526N_AN_A2.23N_AN_AN_A
27H4425N_AN_A2.845N_AN_AN_A
28H5425N_AN_A3.095N_AN_AN_A
29H151031N_AN_A4.6N_AN_AN_A
30H3322N_AN_A6.0N_AN_AN_A
31H1119N_AN_A12.35N_AN_AN_A
32H2221N_AN_A6.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00030||

C12N14 Mass data:244.08816308
C13N14 Mass data:254.121711458
C12N15 Mass data:246.082232867
C13N15 Mass data:256.115781245

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; dar; dbmo; dcgr; dcin; dcnb; ddha; ddi; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egar; egma; egra; ehi; ehvu; eles; emtr; eosa; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; ezma; f; u; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pcu; pfl; pfo; pfu; pgi; pha; pho; plu; p; a; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; s; n; syw; tbd; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; 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; bpn; bte; bxe; cch; cfa; cff; chu; chy; cno; cpf; cph; cpr; csa; cya; cyb; daga; dame; dde; ddpo; deh; dvl; ech; eci; ecp; esja; espu; fal; fnu; fra; ftf; fth; ftl; gbe; gfo; gga; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mbu; mes; mfa; mgm; mkm; mmc; mmr; msm; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; plt; pma; pmi; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rno; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; syd; sye; syf; syg; syn; tbr; tcr; tcx; tdn; ter; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; 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; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgal233150; mjan243232; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nost-pcc-01; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pchl-e25-01; pfa; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; 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; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; aba; acr; afm; afw; ajs; amt; ani; aor; apl; asu; bay; bbk; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; btl; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; csc; cth; dge; dno; drm; dsy; ecv; eli; ent; fjo; fps; ftw; gur; har; hha; hip; lip; llm; mae; maq; mbb; mgi; mhu; 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; rci; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; spc; spf; ssa; stp; sun; swi; swo; syr; syx; tet; vco; vok; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_12330|
Comments: