Marvin  07201015512D          

 22 23  0  0  0  0            999 V2000
    4.7153   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -7.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857   -5.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5654   -4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1365   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -5.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -7.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   -5.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5657   -5.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506   -4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1362   -4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -5.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   -5.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2801   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925   -5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979   -6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21  5  1  0  0  0  0
 22 20  1  0  0  0  0
 10  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <ID>
CHEBI:4670

> <NAME>
dobutamine

> <DEFINITION>
A  catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A β1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:184505; CHEBI:554519

> <SYNONYM>
racemic-dobutamine; rac-dobutamine; Dobutamine; DOBUTAMINE; DL-dobutamine; 4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol; 3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine; (+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol

> <IUPAC_NAME>
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

> <INN>
dobutaminum; dobutamine; dobutamine; dobutamina

> <FORMULA>
C18H23NO3

> <MASS>
301.38010

> <MONOISOTOPIC_MASS>
301.16779

> <CHARGE>
0

> <SMILES>
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

> <INCHIKEY>
JRWZLRBJNMZMFE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2946389

> <CAS_REGISTRY_NUMBER>
34368-04-2

> <REAXYS_REGISTRY_NUMBER>
2946389

> <CHEMIDPLUS>
34368-04-2

> <DRUGBANK_ACCESSION>
DB00841

> <KEGG_COMPOUND_ACCESSION>
C06967

> <KEGG_DRUG_ACCESSION>
D03879

> <LINCS_ACCESSION>
LSM-1807

> <WIKIPEDIA_ACCESSION>
Dobutamine

> <PUBMED_CITATION>
11280019; 11950781; 18323735; 22537238

$$$$