Standard Compound Records

Database Entry: cq_00392

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
Synonyms:L-Noradrenaline;Noradrenaline;Norepinephrine;Arterenol;4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol;51-41-2;C00547;4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol;HMDB00216;;(+/-)-(aminomethyl)-3,4-dihydroxy-Benzyl alcohol hydrochloride;(+/-)-4-(2-amino-1-hydroxyethyl)-1,2-Benzenediol hydrochloride;(+/-)-Noradrenaline hydrochloride;(+/-)-Norepinephrine hydrochloride;(-)-(R)-Norepinephrine;(-)-Arterenol;(-)-Noradrenaline;(-)-Norepinephrine;(-)-alpha-(Aminomethyl)protocatechuyl alcohol;(R)-(-)-Norepinephrine;(R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol;(R)-Noradrenaline;(R)-Norepinephrine;4-(2-amino-1-hydroxyethyl)-1,2-benzenediol;Adrenor;Aktamin;DL-Arterenol hydrochloride;Levarterenol;Levoarterenol;Levonor;Levonoradrenaline;Levonorepinephrine;Levophed;Nor-Epirenan;Noradrenalin;Norartrinal;Norepirenamine;Sympathin E;dl-Noradrenaline hydrochloride;dl-Norepinephrine hydrochloride;l-2-Amino-1-(3,4-dihydroxyphenyl)ethanol;l-3,4-Dihydroxyphenylethanolamine;l-Arterenol;l-Norepinephrine;l-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol;4-(2-amino-1-hydroxy-ethyl)benzene-1,2-diol
Molecular Weight:169.17784
Formula:C8H11NO3
CAS:51-41-2
Isomeric SMILES:C1=CC(=C(C=C1[C@H](CN)O)O)O
Canonical SMILES:C1=CC(=C(C=C1C(CN)O)O)O
InChI:InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Experimental Water Solubility:849 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 12.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.24 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.39 [Predicted by ALOGPS]; -0.277 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00547
PubChem SID:3828
PubChem CID:439260
ChemIDplus:
CHEBI:18357
HMDB:|HMDB00216|
PDB Component ID:
MetaCyc ID:|NOREPINEPHRINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00357 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00216||

HMDB_EXPERIMENTAL_HSQC: HMDB00216||

HMDB_PREDICTED_HNMR: HMDB00216 ||

HMDB_PREDICTED_CNMR: HMDB00216 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171516,21,711121.0N_AN_AN_A
2C3161417,19,622117.5N_AN_AN_A
3C3181621,20,833114.0N_AN_AN_A
4C2222023,15,9,104447.6N_AN_AN_A
5C4211917,18,2355134.5N_AN_AN_A
6C4191716,20,1266146.0N_AN_AN_A
7C4201818,19,1377147.5N_AN_AN_A
8C3232122,21,14,118875.1N_AN_AN_A
9N151322,4,599N_AN_AN_AN_A
10O121019,11010N_AN_AN_AN_A
11O131120,21111N_AN_AN_AN_A
12O141223,31212N_AN_AN_AN_A
13H9822N_AN_A3.005N_AN_AN_A
14H10822N_AN_A3.255N_AN_AN_A
15H11923N_AN_A4.74N_AN_AN_A
16H7617N_AN_A6.58N_AN_AN_A
17H6516N_AN_A6.49N_AN_AN_A
18H8718N_AN_A6.49N_AN_AN_A
19H4415N_AN_A2.0N_AN_AN_A
20H5415N_AN_A2.0N_AN_AN_A
21H1112N_AN_A9.83N_AN_AN_A
22H2213N_AN_A9.83N_AN_AN_A
23H3314N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:169.073893225
C13N14 Mass data:177.100731927
C12N15 Mass data:170.070928118
C13N15 Mass data:178.09776682

Miscellanea

Order_Status:DONE
Organism:baa; ban; bar; bat; bba; bca; bce; bcz; bta; btk; bur; cal; cel; cfa; cne; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; dfru; dmgr; dncr; dre; dtni; dyli; ecsi; epta; ezma; gox; hsa; map; mbo; mlo; mmu; mpa; mtc; mtu; nfa; nwi; par; reu; rno; sme; azo; bch; bcn; chu; emte; espu; gfo; ko; mkm; mmc; mmr; msm; mva; nca; pat; pfo; ptr; reh; ret; rha; sru; ssc; syd; syf; ter; xac; xcb; xcc; xcv; xla; afm; ang; ani; aor; bbt; bra; bxe; daga; dge; dme; gga; mbb; mcc; mdo; mgi; mjl; pau; pcr; pen; pic; rde; rpe; sen; spo; spu; swi; tet; xom
Location:Fridge C UW Box 1 E3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_14151|
Comments: