Standard Compound Records

Database Entry: cq_00530

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Adrenaline;(R)-(-)-Adrenaline;(R)-(-)-Epinephrine;(R)-(-)-Epirenamine;(R)-(-)-Adnephrine;4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
Synonyms:L-Adrenaline;(R)-(-)-Adrenaline;(R)-(-)-Epinephrine;(R)-(-)-Epirenamine;(R)-(-)-Adnephrine;4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol;(-)-(R)-Epinephrine;(-)-3,4-Dihydroxy-alpha-((methylamino)methyl)benzyl alcohol;(R)-Adrenaline;(R)-Epinephrine;1,2-Benzenediol, 4-((1R)-1-hydroxy-2-(methylamino)ethyl)-;1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-;1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (R)-;1,2-Benzenediol, 4-(1-hydroxy-2-(methylamino)ethyl)-, (theta)-;1-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol;1-Adrenalin;1-Epinephrine;4-(1-Hydroxy-2-(methylamino)ethyl)-1,2-benzenediol;51-43-4;51028-73-0;AI3-19015;Adnephrine;Adrenal;Adrenalin;Adrenalin in Oil;Adrenalin-Medihaler;Adrenalina [DCIT];Adrenaline;Adrenalinum;Adrenamine;Adrenapax;Adrenasol;Adrenine;Adrenodis;Adrenohorma;Adrenosan;Adrenutol;Adrin;Antiasthmatique;Asmatane Mist;Asthma meter mist;Asthma-nefrin;Astmahalin;Astminhal;Balmadren;Benzyl alcohol, 3,4-dihydroxy-alpha-((methylamino)methyl)-, (-)-;Bernarenin;Biorenine;Bosmin;Brevirenin;Bronkaid;Bronkaid Mist;CCRIS 4812;Chelafrin;Citanest Forte;Corisol;Drenamist;Dylephrin;Dyspne-inhal;EINECS 200-098-7;EPINEPHRINE;Epifrin;Epinefrin [Czech];Epinefrina;Epinefrina [INN-Spanish];Epinephran;Epinephrine [USAN:INN:JAN];Epinephrinum [INN-Latin];Epipen;Epirenan;Esphygmogenina;Exadrin;Glaucon;Glaucosan;Glycirenan;HSDB 4289;Haemostasin;Haemostatin;Hektalin;Hemisine;Hemostasin;Hemostatin;Hypernephrin;Hyporenin;Intranefrin;Isoptoepinal;Kidoline;Levoepinephrine;Levorenin;Levorenine;Lyophrin;Methylaminoethanolcatechol;Methylarterenol;Mucidrina;Myosthenine;Mytrate;NSC 62786;Nephridine;Nieraline;Paranephrin;Primatene Mist;R-(-)-Epinephrine;RCRA waste no. P042;RCRA waste number P042;Renaglandin;Renaleptine;Renalina;Renoform;Renostypticin;Scurenaline;Simplene;Sindrenina;Soladren;Sphygmogenin;Stryptirenal;Styptirenal;Supracapsulin;Supradin;Supranefran;Supranephrane;Supranephrine;Supranol;Suprarenaline;Suprel;Sus-Phrine;Sympathin I;Takamina;Takamine;Tokamina;Tonogen;Twinject;Vaponefrin;Vasoconstrictine;Vasodrine;Vasotonin;l-1-(3,4-Dihydroxyphenyl)-2-methylaminoethanol;l-Adrenaline;l-Epinephrine;l-Epinephrine (synthetic);l-Epirenamine;4-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol;HMDB00068;;(-)-3,4-Dihydroxy-a-[2-(methylamino)ethyl]benzyl alcohol;(-)-3,4-dihydroxy-a-[(methylamino)methyl]-Benzyl alcohol;(-)-Adrenaline;(-)-Epinephrine;(R)-4-[1-hydroxy-2-(methylamino)ethyl]-1,2-Benzenediol;Ana-Kit;Epiglaufrin;Eppy;Glauposine;L-Methylaminoethanolcatechol;Levorenen;Levoreninum;Lyodrin;Renostyptin;Suprarenin;Surrenine
Molecular Weight:183.20442
Formula:C9H13NO3
CAS:51-43-4;51028-73-0
Isomeric SMILES:CNC[C@@H](C1=CC(=C(C=C1)O)O)O
Canonical SMILES:CNCC(C1=CC(=C(C=C1)O)O)O
InChI:InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
Experimental Water Solubility:0.18 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:19.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.37 [HANSCH,C & LEO,AJ (1985)]
Predicted LogP(octanol-water):-0.81 [Predicted by ALOGPS]; 0.256 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00788
PubChem SID:148608
PubChem CID:5816
ChemIDplus:000051434
CHEBI:28918
HMDB:|HMDB00068|
PDB Component ID:|ALE|
MetaCyc ID:|L-EPINEPHRINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00359 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00068||

HMDB_EXPERIMENTAL_HSQC: HMDB00068||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1242117,8,9,101136.5N_AN_AN_A
2C3191618,23,622121.0N_AN_AN_A
3C3181519,21,533117.5N_AN_AN_A
4C3201723,22,744114.0N_AN_AN_A
5C2252226,17,11,125555.9N_AN_AN_A
6C4232019,20,2666134.5N_AN_AN_A
7C4211818,22,1477146.0N_AN_AN_A
8C4221920,21,1588147.5N_AN_AN_A
9C3262325,23,16,139972.6N_AN_AN_A
10N171424,25,41010N_AN_AN_AN_A
11O141121,11111N_AN_AN_AN_A
12O151222,21212N_AN_AN_AN_A
13O161326,31313N_AN_AN_AN_A
14H8824N_AN_A2.47N_AN_AN_A
15H9824N_AN_A2.47N_AN_AN_A
16H10824N_AN_A2.47N_AN_AN_A
17H11925N_AN_A2.905N_AN_AN_A
18H12925N_AN_A3.155N_AN_AN_A
19H131026N_AN_A4.74N_AN_AN_A
20H6619N_AN_A6.58N_AN_AN_A
21H5518N_AN_A6.49N_AN_AN_A
22H7720N_AN_A6.49N_AN_AN_A
23H4417N_AN_A2.0N_AN_AN_A
24H1114N_AN_A9.83N_AN_AN_A
25H2215N_AN_A9.83N_AN_AN_A
26H3316N_AN_A5.17N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00068||

C12N14 Mass data:183.089543289
C13N14 Mass data:192.119736829
C12N15 Mass data:184.086578182
C13N15 Mass data:193.116771722

Miscellanea

Order_Status:DONE
Organism:baa; ban; bar; bat; bba; bca; bce; bcz; btk; bur; cal; cne; 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; bta; cfa; 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; dge; gga; mbb; mgi; mjl; pau; pcr; pen; pic; rde; rpe; sen; spo; spu; swi; tet; xom
Location:Fridge C UW Box 1 H3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_17382|
Comments: