Standard Compound Records

Database Entry: cq_00079

2D-Structure

3D-Structure

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Basic Information

Name:Choline;Bilineurine
Synonyms:Choline;Bilineurine;(2-Hydroxyethyl)trimethylammonium;139741-81-4;2-Hydroxy-N,N,N-trimethylethanaminium;3-04-00-00651 (Beilstein Handbook Reference);62-49-7;67-48-1;AI3-24208;BRN 1736748;CCRIS 5847;CHOLINE;Choline cation;Choline ion;Cholinum;EINECS 200-535-1;Ethanaminium, 2-hydroxy-N,N,N-trimethyl-;2-hydroxyethyl-trimethyl-ammonium;2-hydroxyethyl-trimethyl-azanium;HMDB00097;;2-hydroxy-N,N,N-trimethyl-Ethanaminium
Molecular Weight:104.17076
Formula:C5H14NO+
CAS:139741-81-4;62-49-7;67-48-1;123-41-1;62-49-7
Isomeric SMILES:C[N+](C)(C)CCO
Canonical SMILES:C[N+](C)(C)CCO
InChI:InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 3.59 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.59 [Predicted by ALOGPS]; -5.16 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00114
PubChem SID:149004
PubChem CID:305
ChemIDplus:000062497
CHEBI:15354
HMDB:|HMDB00097|
PDB Component ID:|CHT|
MetaCyc ID:|CHOLINE|
UM-BBD ID:
BMRB ID:|Choline|

NMR related

MMCD Experimental_NMR: expnmr_00287 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00097||

HMDB_EXPERIMENTAL_CNMR: HMDB00097||

HMDB_EXPERIMENTAL_HSQC: HMDB00097||

HMDB_PREDICTED_HNMR: HMDB00097 ||

HMDB_PREDICTED_CNMR: HMDB00097 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C220821,19,13,144469.8N_AN_A68.3
2N21920,16,17,1866N_AN_AN_AN_A
3C116621,2,3,41154.7N_AN_A54.8
4C117621,5,6,72154.7N_AN_A54.8
5C118621,8,9,103154.7N_AN_A54.8
6C219720,15,11,125564.7N_AN_A56.6
7O15519,177N_AN_AN_AN_A
8H13420N_AN_A3.43N_AN_AN_A
9H14420N_AN_A3.43N_AN_AN_A
10H2216N_AN_A3.3N_AN_AN_A
11H3216N_AN_A3.3N_AN_AN_A
12H4216N_AN_A3.3N_AN_AN_A
13H5217N_AN_A3.3N_AN_AN_A
14H6217N_AN_A3.3N_AN_AN_A
15H7217N_AN_A3.3N_AN_AN_A
16H8218N_AN_A3.3N_AN_AN_A
17H9218N_AN_A3.3N_AN_AN_A
18H10218N_AN_A3.3N_AN_AN_A
19H11319N_AN_A3.97N_AN_AN_A
20H12319N_AN_A3.97N_AN_AN_A
21H1115N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:104.107539077
C13N14 Mass data:109.124313266
C12N15 Mass data:105.10457397
C13N15 Mass data:110.121348159

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; 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; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; m; a; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; oih; pab; pac; pae; pai; par; pcu; pfa; 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; rsp; rty; sac; sag; sai; s; m; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spg; spm; spn; spo; spr; sps; spt; spy; ssc; 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; x; c; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; aeh; aha; ajs; ayw; azo; baf; bam; bch; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; chu; chy; cpf; cpr; cta; cya; cyb; dde; deh; dsy; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hch; hne; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mcp; mes; mka; mkm; mmc; msm; mst; mta; net; nmu; nph; nwi; osa; pat; pca; pen; pfo; pin; plt; pmi; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rxy; saa; sab; sak; sam; sao; sbo; sde; sdn; sdy; sfr; sgl; she; shm; spb; sph; spi; spj; spk; spz; sru; ssn; syd; sye; syf; tbd; tbr; tcr; tcx; tdn; ter; xac; xla; ypa; ypn; aaeo63363; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; avar240292; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; deth61435; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; noce323261; npha348780; nsp103690; nwin323098; oihe182710; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rpal258594; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp84588; sthe264199; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; ace; ade; afm; amt; ani; aor; aph; apl; art; asa; bad; bay; bbk; bbt; bci; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbf; cbo; cdf; cfa; cfe; cff; cjj; cmi; cno; cph; csa; cth; dge; dpkn; dvl; ech; ecv; eli; ent; eppa; ftn; ftw; hac; har; hha; hip; hiq; hpa; kpn; kra; lbj; lbl; lbr; lbu; lca; lga; lip; llc; llm; lme; mbb; mbu; mem; mfa; mgi; mgm; mhu; mjl; mmq; mmr; mms; mmw; mpt; mse; mtp; mul; mva; mxa; nar; nha; nis; nmc; nse; oan; ooe; pap; pau; pcr; pde; pic; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppd; ppe; rci; rma; rpd; rpe; rrs; rsh; sae; sah; saj; sal; sat; saz; sbl; sen; sfu; sfv; shn; shw; sit; slo; smd; spd; spf; spu; ssa; ste; stp; sus; swo; syg; tan; tet; tpe; vco; vei; xom; xtr; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: