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Showing metabocard for Dihydroxyconiferyl alcohol sulfate (HMDB0341085)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:12:56 UTC
Update Date2022-08-24 16:12:56 UTC
HMDB IDHMDB0341085
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroxyconiferyl alcohol sulfate
DescriptionBased on a literature review a significant number of articles have been published on {2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)


  Mrv1652308242218492D          

 19 19  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    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 C   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
   -0.7145   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
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3D MOL for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)

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3D SDF for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)

  Mrv1652308242218492D          

 19 19  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    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 C   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
   -0.7145   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341085

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)(O)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O8S/c1-17-9-6-7(4-5-10(11,12)13)2-3-8(9)18-19(14,15)16/h2-6,11-13H,1H3,(H,14,15,16)/b5-4+

> <INCHI_KEY>
DYLFHLKUMKJEGI-SNAWJCMRSA-N

> <FORMULA>
C10H12O8S

> <MOLECULAR_WEIGHT>
292.26

> <EXACT_MASS>
292.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.295487406016576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
0.13328138233333323

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.004585817036189

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.289520667624827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337736473760892

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
65.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)
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PDB for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)
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  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       4.001   3.850   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.461   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.541   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.771   0.564   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)
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SMILES for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)(O)O)=C1
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INCHI for HMDB0341085 (Dihydroxyconiferyl alcohol sulfate)
InChI=1S/C10H12O8S/c1-17-9-6-7(4-5-10(11,12)13)2-3-8(9)18-19(14,15)16/h2-6,11-13H,1H3,(H,14,15,16)/b5-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonateGenerator
{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulphonateGenerator
{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC10H12O8S
Average Molecular Weight292.26
Monoisotopic Molecular Weight292.02528852
IUPAC Name{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
Traditional Name{2-methoxy-4-[(1E)-3,3,3-trihydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)(O)O)=C1
InChI Identifier
InChI=1S/C10H12O8S/c1-17-9-6-7(4-5-10(11,12)13)2-3-8(9)18-19(14,15)16/h2-6,11-13H,1H3,(H,14,15,16)/b5-4+
InChI KeyDYLFHLKUMKJEGI-SNAWJCMRSA-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-1.2ALOGPS
logP0.13ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity65.01 m³·mol⁻¹ChemAxon
Polarizability26.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
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