Standard Compound Records

Database Entry: cq_00409

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Betaine aldehyde
Synonyms:Betaine aldehyde;7418-61-3;Ethanaminium, N,N,N-trimethyl-2-oxo-;Glycine betaine aldehyde;trimethyl-(2-oxoethyl)ammonium;trimethyl-(2-oxoethyl)azanium;HMDB01252;;(Formylmethyl)trimethylammonium;(formylmethyl)trimethyl-Ammonium;BTL;N,N,N-trimethyl-2-oxo Ethanaminium;N,N,N-trimethyl-2-oxo-Ethanaminium;Trimethyl(formylmethyl)ammonium
Molecular Weight:102.15488
Formula:C5H12NO+
CAS:7418-61-3
Isomeric SMILES:C[N+](C)(C)CC=O
Canonical SMILES:C[N+](C)(C)CC=O
InChI:InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
Experimental Water Solubility:
Predicted Water Solubility:0.957 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00576
PubChem SID:660739
PubChem CID:249
ChemIDplus:007418613
CHEBI:15710
HMDB:|HMDB01252|
PDB Component ID:|BTL|
MetaCyc ID:|BETAINE_ALDEHYDE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C115619,2,3,41154.261.456N_AN_A
2N19815,18,16,1766N_A52.964N_AN_A
3C218719,14,11,124481.874.287N_AN_A
4C314518,13,155199.5198.359N_AN_A
5O1341477N_AN_AN_AN_A
6C116619,5,6,72154.255.525N_AN_A
7C117619,8,9,103154.255.525N_AN_A
8H2215N_AN_A3.34.503N_AN_A
9H3215N_AN_A3.34.503N_AN_A
10H4215N_AN_A3.34.499N_AN_A
11H11318N_AN_A4.355.035N_AN_A
12H12318N_AN_A4.355.035N_AN_A
13H5216N_AN_A3.34.352N_AN_A
14H6216N_AN_A3.34.500N_AN_A
15H7216N_AN_A3.34.998N_AN_A
16H8217N_AN_A3.34.500N_AN_A
17H9217N_AN_A3.34.352N_AN_A
18H10217N_AN_A3.34.998N_AN_A
19H1114N_AN_A9.7211.509N_AN_A

Mass Spectra related

C12N14 Mass data:102.091889013
C13N14 Mass data:107.108663202
C12N15 Mass data:103.088923906
C13N15 Mass data:108.105698095

Miscellanea

Order_Status:DONE
Organism:aci; atc; ath; atu; ava; bbr; bcl; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bps; bsu; bur; cal; ccr; cdi; cel; cgb; cjk; cps; daga; dame; dbmo; dcbr; dcin; ddha; dfru; dmgr; dncr; dtni; dyli; eba; eca; ecc; ece; ecj; eco; ecs; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esof; est; etae; evvi; ezma; gka; hsa; lpf; lpn; lpp; lxx; map; mlo; mmu; nfa; noc; pae; par; pfl; pfo; pha; plu; ppr; ppu; psb; psp; pst; pub; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; spo; spt; ssp; stm; stt; sty; tde; tfu; tvo; vpa; vvu; vvy; xac; xcb; xcc; xcv; ype; ypm; yps; aau; aba; ace; ajs; art; bam; bch; bcn; bmf; bpm; bte; bxe; csa; cya; cyb; dge; eci; ecp; ecsv; emte; esja; estu; fal; fra; gbe; hch; hne; jan; ko; mag; maq; mav; mkm; mmc; msm; mtp; mva; nar; nca; osa; pat; pca; pde; pen; pin; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rxy; saa; sab; sal; sao; sde; sdn; sfr; sit; tbr; ypa; ypn; anae240017; asp62977; asp76114; avar240292; bbac264462; bbro518; bhal86665; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; caulo; cdip1717; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; cvio243365; ecol83334-1; gkau235909; hmar272569; human; laci272621; lint189518; llac1360; lmon265669; lpla220668; lpne272624; mlot381; mtbrv; mxan246197; neur228410; ngon242231; nmen491; nmen65699; noce323261; npha348780; oihe182710; paer287; parc259536; ppro298386; psp117; ptor263820; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; sent90370; sepi176279; sepi176280; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; tden243275; twhi203267; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes632; ypse273123; zmob264203; afm; ani; aor; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cfa; cmi; ecv; ent; gga; har; mbn; mem; mgi; mjl; mms; mmw; mpt; oan; pap; pau; pcr; pnu; ppf; rsh; sbl; sbm; sen; sfv; smd; spu; stp; vei; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: