Standard Compound Records

Database Entry: cq_00753

2D-Structure

3D-Structure

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Basic Information

Name:Trimethylamine N-oxide;(CH3)3NO
Synonyms:Trimethylamine N-oxide;(CH3)3NO;1184-78-7;AI3-60110;EINECS 214-675-6;Methanamine, N,N-dimethyl-, N-oxide;N,N-Dimethylmethanamine N-oxide;NSC 408426;TRIMETHYLAMINE N-OXIDE;Trimethylamine N-oxide dihydrate;Trimethylamine, N-oxide (8CI);Trimethyloxamine;Triox;trimethyl-oxido-ammonium;trimethyl-oxido-azanium;HMDB00925;;Trimethylamine oxide;TMAO;trimethylamine-N-oxide
Molecular Weight:75.10966
Formula:C3H9NO
CAS:1184-78-7;1184-78-7;1184-78-7
Isomeric SMILES:C[N+](C)(C)[O-]
Canonical SMILES:C[N+](C)(C)[O-]
InChI:InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3
Experimental Water Solubility:454 mg/mL [HMP experimental]
Predicted Water Solubility:559.0 mg/mL [MEYLAN,WM et al. (1996)]; 60 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.01 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]; -0.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01104
PubChem SID:157729
PubChem CID:1145
ChemIDplus:001184787
CHEBI:15724
HMDB:|HMDB00925|
PDB Component ID:
MetaCyc ID:|TRIMENTHLAMINE-N-O|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00323 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00925||

HMDB_EXPERIMENTAL_CNMR: HMDB00925||

HMDB_EXPERIMENTAL_HSQC: HMDB00925||

HMDB_PREDICTED_HNMR: HMDB00925 ||

HMDB_PREDICTED_CNMR: HMDB00925 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N14411,12,13,144N_AN_AN_AN_A
2C111314,2,3,41162.8N_AN_AN_A
3C112314,5,6,72162.8N_AN_AN_A
4C113314,8,9,103162.8N_AN_AN_A
5O111455N_AN_AN_AN_A
6H2211N_AN_A2.9N_AN_AN_A
7H3211N_AN_A2.9N_AN_AN_A
8H4211N_AN_A2.9N_AN_AN_A
9H5212N_AN_A2.9N_AN_AN_A
10H6212N_AN_A2.9N_AN_AN_A
11H7212N_AN_A2.9N_AN_AN_A
12H8213N_AN_A2.9N_AN_AN_A
13H9213N_AN_A2.9N_AN_AN_A
14H10213N_AN_A2.9N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00925||

C12N14 Mass data:75.0684139162
C13N14 Mass data:78.0784784296
C12N15 Mass data:76.0654488094
C13N15 Mass data:79.0755133228

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ama; ana; ape; atc; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; dar; ddha; deh; det; dfru; dkla; dmgr; dncr; dps; dra; dtan; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egma; egra; ehvu; eles; emtr; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhp; mja; mka; mle; mlo; mma; mmp; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; hsa; aau; aav; aba; abo; ace; ade; aeh; aha; aph; art; azo; baf; bam; bbk; bch; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cta; cya; cyb; dde; dge; dsy; dvl; ech; eci; ecp; emte; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lsa; lsl; lwe; mag; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; ypa; ypn; aaeo63363; aful2234; anae240017; anthra; asp62977; asp76114; bbac264462; bbro518; bcer226900; bcer288681; bjap224911; bmal243160; bmel29459; bmel359391; bpar519; bpse28450; bsub1423; bsui204722; btha57975; cdip1717; cglu196627-1; cglu196627; cjej192222; cjej195099; cvio243365; ecar218491; ecol199310; ecol83334-1; ecoo157; gkau235909; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hsp64091; lpla220668; mcap243233; meta; mlot381; msme246196; mtbrv; npha348780; nwin323098; pacn267747; parc259536; ppro298386; psp117; psyr223283; rpal258594; rrub269796; rsol305; rsph272943; saur282458; saur282459; saur93062; sboy300268; sdys300267; sent209261; sent295319; sent321314; sent90370; sepi176279; sfle198214; shigella; smel382; sone211586; spom246200; ssp84588; styp99287; tden292415; tden326298; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; ypes187410; ypes229193; ypes632; ypse273123; acb; acr; afm; afw; ajs; amt; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; dno; drm; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gur; har; hha; hip; kra; lbu; lip; llm; lre; mae; maq; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; nse; oan; ots; pap; pas; pau; pcl; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; ssa; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: