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Showing metabocard for 3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid (HMDB0341098)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:17:21 UTC
Update Date2022-08-24 16:17:21 UTC
HMDB IDHMDB0341098
Secondary Accession NumbersNone
Metabolite Identification
Common Name3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid
DescriptionBased on a literature review very few articles have been published on 3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)


  Mrv1652308242218532D          

 22 22  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
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3D MOL for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)

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3D SDF for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)

  Mrv1652308242218532D          

 22 22  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341098

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO8S/c1-2-11(15)13-8(12(16)17)5-7-3-4-10(9(14)6-7)21-22(18,19)20/h2-4,6,8,14H,1,5H2,(H,13,15)(H,16,17)(H,18,19,20)

> <INCHI_KEY>
OHZJAGIUQLMJHX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO8S

> <MOLECULAR_WEIGHT>
331.3

> <EXACT_MASS>
331.036187557

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.69631114791186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-hydroxy-4-(sulfooxy)phenyl]-2-(prop-2-enamido)propanoic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.8714324026191198

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.980544973602264

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.241612370819122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6154161338280172

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
73.1614

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-hydroxy-4-(sulfooxy)phenyl]-2-(prop-2-enamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)
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PDB for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)
HEADER    PROTEIN                                 24-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-22         0                                  
HETATM    1  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      -4.001   2.310   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.541   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.461   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6                                                       
CONECT   18    4   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)
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SMILES for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)
OC(=O)C(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)NC(=O)C=C
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INCHI for HMDB0341098 (3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acid)
InChI=1S/C12H13NO8S/c1-2-11(15)13-8(12(16)17)5-7-3-4-10(9(14)6-7)21-22(18,19)20/h2-4,6,8,14H,1,5H2,(H,13,15)(H,16,17)(H,18,19,20)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3‐[3‐hydroxy‐4‐(sulfooxy)phenyl]‐2‐(prop‐2‐enamido)propanoateGenerator
3‐[3‐hydroxy‐4‐(sulphooxy)phenyl]‐2‐(prop‐2‐enamido)propanoateGenerator
3‐[3‐hydroxy‐4‐(sulphooxy)phenyl]‐2‐(prop‐2‐enamido)propanoic acidGenerator
Chemical FormulaC12H13NO8S
Average Molecular Weight331.3
Monoisotopic Molecular Weight331.036187557
IUPAC Name3-[3-hydroxy-4-(sulfooxy)phenyl]-2-(prop-2-enamido)propanoic acid
Traditional Name3-[3-hydroxy-4-(sulfooxy)phenyl]-2-(prop-2-enamido)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)NC(=O)C=C
InChI Identifier
InChI=1S/C12H13NO8S/c1-2-11(15)13-8(12(16)17)5-7-3-4-10(9(14)6-7)21-22(18,19)20/h2-4,6,8,14H,1,5H2,(H,13,15)(H,16,17)(H,18,19,20)
InChI KeyOHZJAGIUQLMJHX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP-0.87ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-0.62ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.16 m³·mol⁻¹ChemAxon
Polarizability29.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available