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Showing metabocard for Salazinic acid (HMDB0341193)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:36:36 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341193
Secondary Accession NumbersNone
Metabolite Identification
Common NameSalazinic acid
DescriptionSalazinic acid, also known as salazinate, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review a significant number of articles have been published on Salazinic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341193 (Salazinic acid)

  Mrv1533004191517482D          

 28 31  0  0  0  0            999 V2000
    3.1475    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.6579    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341193 (Salazinic acid)

Download
3D SDF for HMDB0341193 (Salazinic acid)
  Mrv1533004191517482D          

 28 31  0  0  0  0            999 V2000
    3.1475    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.6579    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341193

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3

> <INCHI_KEY>
QQTKVXCQLZIJPP-UHFFFAOYSA-N

> <FORMULA>
C18H12O10

> <MOLECULAR_WEIGHT>
388.284

> <EXACT_MASS>
388.043046586

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9950679122475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.3036462426666664

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.543795576744165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.258939602300997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2634727636562006

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
92.05639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341193 (Salazinic acid)
Download
PDB for HMDB0341193 (Salazinic acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.875   5.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.049   4.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.761   2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.935   1.341   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.647  -0.025   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.396   1.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.570   0.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.031   0.173   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.684   2.772   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.153   2.608   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.070   3.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.250   5.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.559   6.044   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.010   5.528   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.104   6.611   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.510   4.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.984   6.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.803   7.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.037   8.604   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.399   5.545   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.633   6.467   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.579   4.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.837   3.127   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.295   3.622   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.380   1.656   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.840   1.636   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.951   0.379   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.345   3.095   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2    9                                                  
CONECT   17   12   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11   22                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

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3D PDB for HMDB0341193 (Salazinic acid)
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SMILES for HMDB0341193 (Salazinic acid)
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1CO
Download
INCHI for HMDB0341193 (Salazinic acid)
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SalazinateGenerator
Chemical FormulaC18H12O10
Average Molecular Weight388.284
Monoisotopic Molecular Weight388.043046586
IUPAC Name5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Traditional Name5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1CO
InChI Identifier
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
InChI KeyQQTKVXCQLZIJPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDiarylethers  
Alternative Parents
Substituents
  • Diaryl ether
    • 

  • Isobenzofuranone
    • 

  • Benzofuranone
    • 

  • Phthalide
    • 

  • Isocoumaran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1,4-dioxepine
    • 

  • Aryl-aldehyde
    • 

  • Dioxepine
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
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 ID4478508  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalazinic acid  
METLIN IDNot Available
PubChem Compound5320418  
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 References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]