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Showing metabocard for p-Octopamine (HMDB0004825)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 14:25:57 UTC
Update Date2023-02-21 17:17:05 UTC
HMDB IDHMDB0004825
Secondary Accession Numbers
  • HMDB04825
Metabolite Identification
Common Namep-Octopamine
Descriptionp-Octopamine belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. p-Octopamine has been detected, but not quantified in, several different foods, such as green vegetables, root vegetables, herbs and spices, citrus, and chickens (Gallus gallus). This could make p-octopamine a potential biomarker for the consumption of these foods. p-Octopamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on p-Octopamine.
Structure
Data?1676999825
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004825 (p-Octopamine)


  Mrv0541 02231219592D          

 11 11  0  0  1  0            999 V2000
   17.4950  -16.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -19.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -15.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -16.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9240  -16.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -18.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -17.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004825 (p-Octopamine)

HMDB0004825
     RDKit          3D
p-Octopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4737    0.6352    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.5182    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2504   -0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7238    0.4410   -1.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.3120   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.4854    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.5376    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.4134   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -0.4664    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    0.7706   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8009   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.0865    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.8267   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.0169    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.5382    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -1.2692   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.4055   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.3704    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.4658    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    0.3123   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.6767   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.7488   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0004825 (p-Octopamine)


  Mrv0541 02231219592D          

 11 11  0  0  1  0            999 V2000
   17.4950  -16.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -19.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -15.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -16.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9240  -16.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -18.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -17.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004825

> <DATABASE_NAME>
hmdb

> <SMILES>
NC[C@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

> <INCHI_KEY>
QHGUCRYDKWKLMG-QMMMGPOBSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.126257161387905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]phenol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.32449219793984985

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.277816208683216

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64449718047148

> <JCHEM_PKA_STRONGEST_BASIC>
8.983439709187925

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norden

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004825 (p-Octopamine)

HMDB0004825
     RDKit          3D
p-Octopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4737    0.6352    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.5182    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2504   -0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7238    0.4410   -1.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.3120   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -1.4854    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.5376    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.4134   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -0.4664    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    0.7706   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8009   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.0865    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.8267   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.0169    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.5382    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -1.2692   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.4055   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.3704    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.4658    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    0.3123   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    1.6767   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.7488   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0004825 (p-Octopamine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.657 -29.972   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.991 -36.902   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      35.325 -28.432   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      33.991 -30.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.325 -29.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.991 -35.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.991 -32.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.657 -34.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.325 -34.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.657 -33.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.325 -33.052   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    5                                                            
CONECT    4    1    5    7                                                  
CONECT    5    3    4                                                       
CONECT    6    2    8    9                                                  
CONECT    7    4   10   11                                                  
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0004825 (p-Octopamine)

COMPND    HMDB0004825
HETATM    1  N1  UNL     1       3.474   0.635   0.552  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.053   0.518   0.685  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.429  -0.250  -0.464  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.724   0.441  -1.632  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.047  -0.312  -0.334  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.681  -1.485   0.016  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.049  -1.538   0.136  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.817  -0.413  -0.092  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.192  -0.466   0.028  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.207   0.771  -0.443  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.834   0.801  -0.557  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.025  -0.087   1.027  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.752   0.827  -0.428  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.792  -0.017   1.616  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.629   1.538   0.772  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.814  -1.269  -0.516  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.717   1.405  -1.427  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.077  -2.370   0.196  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.551  -2.466   0.413  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.788   0.312  -0.125  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.803   1.677  -0.628  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.361   1.749  -0.837  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6    6   11
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   10
CONECT    9   20
CONECT   10   11   11   21
CONECT   11   22
END
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SMILES for HMDB0004825 (p-Octopamine)

NC[C@H](O)C1=CC=C(O)C=C1
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INCHI for HMDB0004825 (p-Octopamine)

InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(2R-AMINO-1-hydroxyethyl)phenolChEBI
OctopamineChEBI
p-HydroxyphenylethanolamineChEBI
1-(4-Hydroxyphenyl)-2-aminoethanolKegg
(RS)-OctopamineHMDB
1-(P-Hydroxyphenyl)-2-aminoethanolHMDB
2-amino-1-(4-Hydroxyphenyl)ethanolHMDB
4-HydroxyphenethanolamineHMDB
4-[2-amino-1-Hydroxyethyl]phenolHMDB
AnaletHMDB
DL-OctopamineHMDB
ND 50HMDB
NordenHMDB
NorphenHMDB
NorsympatholHMDB
NorsympatolHMDB, MeSH
NorsynephrineHMDB, MeSH
NortonHMDB
Racemic octopamineHMDB
alpha-(Aminoethyl)-4-hydroxybenzenemethanolMeSH, HMDB
4-OctopamineMeSH, HMDB
Para-octopamineMeSH, HMDB
p-OctopamineMeSH
Chemical FormulaC8H11NO2
Average Molecular Weight153.1784
Monoisotopic Molecular Weight153.078978601
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]phenol
Traditional Namenorden
CAS Registry Number104-14-3
SMILES
NC[C@H](O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
InChI KeyQHGUCRYDKWKLMG-QMMMGPOBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.90SANGSTER (1994)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.2 g/LALOGPS
logP-0.94ALOGPS
logP-0.32ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.64ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability16.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.92631661259
DarkChem[M-H]-130.92331661259
DeepCCS[M+H]+134.7130932474
DeepCCS[M-H]-131.85630932474
DeepCCS[M-2H]-168.03530932474
DeepCCS[M+Na]+143.38730932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-OctopamineNC[C@H](O)C1=CC=C(O)C=C12847.0Standard polar33892256
p-OctopamineNC[C@H](O)C1=CC=C(O)C=C11860.4Standard non polar33892256
p-OctopamineNC[C@H](O)C1=CC=C(O)C=C11687.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Octopamine,1TMS,isomer #1C[Si](C)(C)O[C@@H](CN)C1=CC=C(O)C=C11757.8Semi standard non polar33892256
p-Octopamine,1TMS,isomer #2C[Si](C)(C)OC1=CC=C([C@@H](O)CN)C=C11729.2Semi standard non polar33892256
p-Octopamine,1TMS,isomer #3C[Si](C)(C)NC[C@H](O)C1=CC=C(O)C=C11826.7Semi standard non polar33892256
p-Octopamine,2TMS,isomer #1C[Si](C)(C)OC1=CC=C([C@H](CN)O[Si](C)(C)C)C=C11726.6Semi standard non polar33892256
p-Octopamine,2TMS,isomer #2C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(O)C=C11869.3Semi standard non polar33892256
p-Octopamine,2TMS,isomer #3C[Si](C)(C)NC[C@H](O)C1=CC=C(O[Si](C)(C)C)C=C11825.1Semi standard non polar33892256
p-Octopamine,2TMS,isomer #4C[Si](C)(C)N(C[C@H](O)C1=CC=C(O)C=C1)[Si](C)(C)C1970.8Semi standard non polar33892256
p-Octopamine,3TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11778.2Semi standard non polar33892256
p-Octopamine,3TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11814.1Standard non polar33892256
p-Octopamine,3TMS,isomer #1C[Si](C)(C)NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11882.0Standard polar33892256
p-Octopamine,3TMS,isomer #2C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C12009.0Semi standard non polar33892256
p-Octopamine,3TMS,isomer #2C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C12012.4Standard non polar33892256
p-Octopamine,3TMS,isomer #2C[Si](C)(C)O[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C11997.9Standard polar33892256
p-Octopamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C11993.0Semi standard non polar33892256
p-Octopamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C11975.4Standard non polar33892256
p-Octopamine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12047.1Standard polar33892256
p-Octopamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C12047.2Semi standard non polar33892256
p-Octopamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C11943.3Standard non polar33892256
p-Octopamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C11863.5Standard polar33892256
p-Octopamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CN)C1=CC=C(O)C=C12003.9Semi standard non polar33892256
p-Octopamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H](O)CN)C=C11973.0Semi standard non polar33892256
p-Octopamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(O)C=C12053.1Semi standard non polar33892256
p-Octopamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([C@H](CN)O[Si](C)(C)C(C)(C)C)C=C12215.0Semi standard non polar33892256
p-Octopamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12294.7Semi standard non polar33892256
p-Octopamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12325.7Semi standard non polar33892256
p-Octopamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C[C@H](O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2375.6Semi standard non polar33892256
p-Octopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12459.5Semi standard non polar33892256
p-Octopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12443.4Standard non polar33892256
p-Octopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12276.7Standard polar33892256
p-Octopamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12637.7Semi standard non polar33892256
p-Octopamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12589.6Standard non polar33892256
p-Octopamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12315.1Standard polar33892256
p-Octopamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12699.8Semi standard non polar33892256
p-Octopamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12577.5Standard non polar33892256
p-Octopamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H](O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12368.3Standard polar33892256
p-Octopamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12900.2Semi standard non polar33892256
p-Octopamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12686.6Standard non polar33892256
p-Octopamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([C@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12319.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Octopamine GC-MS (3 TMS)splash10-0udi-1930000000-aeaf6668117443b652df2018-05-25HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Octopamine GC-MS (4 TMS)splash10-00di-2920000000-eac0ee43846f06375f092018-05-25HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Octopamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-7bd2825323961e7e77a72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Octopamine GC-MS (2 TMS) - 70eV, Positivesplash10-00di-2900000000-81a0f8885218fb70dd7d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Octopamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine , negative-QTOFsplash10-001i-0900000000-993e2ed88ef6cbd70af42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine , positive-QTOFsplash10-0udr-1900000000-db9b6f4a61c3daf758f72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 40V, Positive-QTOFsplash10-016u-9100000000-ab8781f9f83be81adeb92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 10V, Positive-QTOFsplash10-000i-2900000000-834d8be6be1cb43724692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 35V, Negative-QTOFsplash10-001i-0900000000-cad28f34e88b55e5386e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 20V, Positive-QTOFsplash10-0006-9200000000-d9fcac2c9c4b720861772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 10V, Positive-QTOFsplash10-000l-3900000000-2328bc9b1f20887cb47f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 40V, Positive-QTOFsplash10-014l-9100000000-9c737b155bef789293252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 10V, Positive-QTOFsplash10-000i-2900000000-44c1b16abed2a7b9fbe22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 40V, Positive-QTOFsplash10-014l-9100000000-14e1257cd6b54b3edba22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 20V, Positive-QTOFsplash10-0006-9300000000-6383cc12ce7bc89e4f002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 35V, Positive-QTOFsplash10-0f79-1900000000-ab9f3df8e957a181137d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 20V, Positive-QTOFsplash10-0006-9200000000-4327ddc1b08ae5983dc02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 10V, Positive-QTOFsplash10-000l-3900000000-c9ca46ecce749dab367a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 20V, Positive-QTOFsplash10-0006-9300000000-c744792bb2c0286e1b132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Octopamine 40V, Positive-QTOFsplash10-014l-9100000000-7331ac4385d3eba8ce492021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 10V, Positive-QTOFsplash10-0f79-0900000000-cbccb6320d8f104128fc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 20V, Positive-QTOFsplash10-00kr-0900000000-a5726285752e737a522c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 40V, Positive-QTOFsplash10-014i-7900000000-b95d97e585c7372180c22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 10V, Negative-QTOFsplash10-0udi-0900000000-147fc77ef533340099352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 20V, Negative-QTOFsplash10-0ul0-0900000000-b6f38730ffcfd9e9109c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 40V, Negative-QTOFsplash10-0006-9400000000-d36206e8975bc1966b3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 10V, Negative-QTOFsplash10-0ue9-0900000000-c03df9235598a17ae5032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 20V, Negative-QTOFsplash10-0a59-1900000000-c93e89c01e85cd1dda772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Octopamine 40V, Negative-QTOFsplash10-0f6x-6900000000-1d918dbc915a919676962021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0026 +/- 0.0014 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.00075 +/- 0.0005 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.024 +/- 0.0030 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified0.00820 (0.00-0.0168) umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00036 +/- 0.000065 uMAdult (>18 years old)BothHypertension details
BloodDetected and Quantified0.0026 +/- 0.0024 uMAdult (>18 years old)BothCirrhosis details
Associated Disorders and Diseases
Disease References
Hypertension
  1. Andrew R, Best SA, Watson DG, Midgley JM, Reid JL, Squire IB: Analysis of biogenic amines in plasma of hypertensive patients and a control group. Neurochem Res. 1993 Nov;18(11):1179-82. [PubMed:8255371 ]
Cirrhosis
  1. Yonekura T, Kamata S, Wasa M, Okada A, Yamatodani A, Watanabe T, Wada H: Simultaneous determination of plasma phenethylamine, phenylethanolamine, tyramine and octopamine by high-performance liquid chromatography using derivatization with fluorescamine. J Chromatogr. 1988 Jun 3;427(2):320-5. [PubMed:3137238 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010584
KNApSAcK IDC00001425
Chemspider ID389242
KEGG Compound IDC04227
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctopamine
METLIN ID7087
PubChem Compound440266
PDB IDOTR
ChEBI ID44715
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000455
Good Scents IDrw1628021
References
Synthesis ReferenceHinsberg, O. Nucleus-substituted hydroxyl derivatives of b-amino-a-hydroxy-a-arylethanes and b-amino-a-bisarylethanes. (1923), DE 373286 CAN 18:14396 AN 1924:14396
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Andrew R, Watson DG, Best SA, Midgley JM, Wenlong H, Petty RK: The determination of hydroxydopamines and other trace amines in the urine of parkinsonian patients and normal controls. Neurochem Res. 1993 Nov;18(11):1175-7. [PubMed:8255370 ]
  2. Balbi T, Fusco M, Vasapollo D, Boschetto R, Cocco P, Leon A, Farruggio A: The presence of trace amines in postmortem cerebrospinal fluid in humans. J Forensic Sci. 2005 May;50(3):630-2. [PubMed:15932098 ]

Enzymes

Enzyme Details
1. Alpha-2A adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is oxymetazoline > clonidine > epinephrine > norepinephrine > phenylephrine > dopamine > p-synephrine > p-tyramine > serotonin = p-octopamine. For antagonists, the rank order is yohimbine > phentolamine = mianserine > chlorpromazine = spiperone = prazosin > propanolol > alprenolol = pindolol
Gene Name:
ADRA2A
Uniprot ID:
P08913
Molecular weight:
48956.3
Enzyme Details
2. Alpha-2B adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is clonidine > norepinephrine > epinephrine = oxymetazoline > dopamine > p-tyramine = phenylephrine > serotonin > p-synephrine / p-octopamine. For antagonists, the rank order is yohimbine > chlorpromazine > phentolamine > mianserine > spiperone > prazosin > alprenolol > propanolol > pindolol
Gene Name:
ADRA2B
Uniprot ID:
P18089
Molecular weight:
49953.1