Standard Compound Records

Database Entry: cq_00340

2D-Structure

3D-Structure

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Basic Information

Name:Tyramine;2-(p-Hydroxyphenyl)ethylamine
Synonyms:Tyramine;2-(p-Hydroxyphenyl)ethylamine;2-(4-Hydroxyphenyl)ethylamine;4-(2-Aminoethyl)phenol;4-13-00-01788 (Beilstein Handbook Reference);4-Hydroxyphenethylamine;4-Hydroxyphenylethylamine;51-67-2;BRN 1099914;Benzeneethanamine, 4-hydroxy-;EINECS 200-115-8;HSDB 2132;NSC 249188;Phenethylamine, p-hydroxy-;Phenol, 4-(2-aminoethyl)-;Phenol, p-(2-aminoethyl)-;Systogene;TYRAMINE;Tenosin-wirkstoff;Tocosine;Tyramin;Tyrosamine;Uteramine;alpha-(4-Hydroxyphenyl)-beta-aminoethane;beta-Hydroxyphenylethylamine;p-(2-Aminoethyl)phenol;p-Hydroxyphenethylamine;p-Hydroxyphenylethylamine;p-Tyramine;p-beta-Aminoethylphenol;4-(2-aminoethyl)phenol;HMDB00306;;4-hydroxy-phenethylamine;Tyramine base;para-tyramine
Molecular Weight:137.17904
Formula:C8H11NO
CAS:51-67-2
Isomeric SMILES:C1=CC(=CC=C1CCN)O
Canonical SMILES:C1=CC(=CC=C1CCN)O
InChI:InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
Experimental Water Solubility:10.4 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:5.89 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.13 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]; 0.86 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00483
PubChem SID:148622
PubChem CID:5610
ChemIDplus:000051672
CHEBI:15760
HMDB:|HMDB00306|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|tyramine|

NMR related

MMCD Experimental_NMR: expnmr_00133 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00306||

HMDB_EXPERIMENTAL_HSQC: HMDB00306||

HMDB_PREDICTED_HNMR: HMDB00306 ||

HMDB_PREDICTED_CNMR: HMDB00306 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161014,19,611129.0N_AN_A129.3
2C3171015,19,721129.0N_AN_A129.3
3C314916,18,433116.0N_AN_A115.0
4C315917,18,543116.0N_AN_A115.0
5C2211420,19,10,115538.3N_AN_A38.7
6C2201321,13,8,96641.9N_AN_A43.7
7C4191216,17,2177132.0N_AN_A129.9
8C4181114,15,1288155.5N_AN_A155.6
9N13820,2,399N_AN_AN_AN_A
10O12718,11010N_AN_AN_AN_A
11H10621N_AN_A2.81N_AN_AN_A
12H11621N_AN_A2.81N_AN_AN_A
13H8520N_AN_A2.98N_AN_AN_A
14H9520N_AN_A2.98N_AN_AN_A
15H6416N_AN_A7.02N_AN_AN_A
16H7417N_AN_A7.02N_AN_AN_A
17H4314N_AN_A6.68N_AN_AN_A
18H5315N_AN_A6.68N_AN_AN_A
19H2213N_AN_A2.0N_AN_AN_A
20H3213N_AN_A2.0N_AN_AN_A
21H1112N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00306||

C12N14 Mass data:137.08406398
C13N14 Mass data:145.110902683
C12N15 Mass data:138.081098874
C13N15 Mass data:146.107937576

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bja; bma; bme; bps; btk; bur; cal; cel; cgb; cgl; cme; cne; cvi; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dre; dtan; dtni; dyli; eath; ebna; ecj; eco; ecsi; egar; egma; eg; a; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hal; hma; hsa; lpn; lpp; mac; map; mba; mbo; mja; mka; mlo; mma; mmp; mmu; mpa; mtc; mth; mtu; neu; nfa; noc; nwi; pab; par; pfu; pha; pho; ppu; psp; pto; rba; reu; rno; rso; rsp; sai; sco; sep; ser; sil; sma; sme; s; o; sso; ssp; tfu; tko; tth; ype; ypk; ypm; yps; zmo; aau; aba; abo; aha; aph; art; azo; bbk; bch; bcn; bmf; bpm; bta; bte; bxe; cfa; chu; cya; cyb; dde; dra; dvl; dvu; ech; ecp; ecsv; egra; emte; esja; espu; fal; fra; fth; gbe; gfo; hch; hne; hso; ko; mav; mkm; mmc; mmr; msm; mst; mva; nca; nph; osa; pat; pen; pfo; ptr; rde; reh; ret; rha; rle; rme; rpb; rxy; saa; sab; sit; spo; sru; ssc; sus; syd; syf; ter; xac; xcb; xcc; xcv; xla; xtr; ypa; ypn; afm; afw; ang; ani; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cef; dge; dno; ftw; gga; mbb; mbu; mfa; mgi; mhu; mjl; mms; msi; nha; nmu; ots; pau; pcr; pic; ppf; rci; rpe; sen; smd; spu; swi; tet; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb
Similar Structure:
Comments: