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Showing metabocard for Nigellic acid sulfate (HMDB0341099)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:17:39 UTC
Update Date2022-08-24 16:17:39 UTC
HMDB IDHMDB0341099
Secondary Accession NumbersNone
Metabolite Identification
Common NameNigellic acid sulfate
DescriptionNigellic acid sulfate is also known as nigellate sulfate. Based on a literature review very few articles have been published on Nigellic acid sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341099 (Nigellic acid sulfate)


  Mrv1652308242218542D          

 24 24  0  0  0  0            999 V2000
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    0.1842    1.8695    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
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    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
    0.7145   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.6222    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341099 (Nigellic acid sulfate)

Download
3D SDF for HMDB0341099 (Nigellic acid sulfate)

  Mrv1652308242218542D          

 24 24  0  0  0  0            999 V2000
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    0.1842    1.8695    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
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    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
    0.7145   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.6222    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341099

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C1(O)C(COS(O)(=O)=O)=CC(=O)CC1(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8S/c1-10(6-13(17)18)4-5-15(19)11(9-23-24(20,21)22)7-12(16)8-14(15,2)3/h4-7,19H,8-9H2,1-3H3,(H,17,18)(H,20,21,22)/b5-4+,10-6+

> <INCHI_KEY>
YIBAYOHBRWPBOO-UMCKCUICSA-N

> <FORMULA>
C15H20O8S

> <MOLECULAR_WEIGHT>
360.38

> <EXACT_MASS>
360.087888778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25307285559147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-{1-hydroxy-6,6-dimethyl-4-oxo-2-[(sulfooxy)methyl]cyclohex-2-en-1-yl}-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.867490104666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.270254141609425

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.418747729722706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5301990232845037

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
86.74289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-{1-hydroxy-6,6-dimethyl-4-oxo-2-[(sulfooxy)methyl]cyclohex-2-en-1-yl}-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341099 (Nigellic acid sulfate)
Download
PDB for HMDB0341099 (Nigellic acid 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       2.260   7.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.787   6.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   3.490   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  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       6.668   2.310   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.898   3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.438   0.976   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.816   2.846   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.303   5.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.293   7.029   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.767   8.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.810   6.761   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    5   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

Download
3D PDB for HMDB0341099 (Nigellic acid sulfate)
Download
SMILES for HMDB0341099 (Nigellic acid sulfate)
C\C(\C=C\C1(O)C(COS(O)(=O)=O)=CC(=O)CC1(C)C)=C/C(O)=O
Download
INCHI for HMDB0341099 (Nigellic acid sulfate)
InChI=1S/C15H20O8S/c1-10(6-13(17)18)4-5-15(19)11(9-23-24(20,21)22)7-12(16)8-14(15,2)3/h4-7,19H,8-9H2,1-3H3,(H,17,18)(H,20,21,22)/b5-4+,10-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Nigellate sulfateGenerator
Nigellate sulphateGenerator
Nigellic acid sulfuric acidGenerator
Nigellic acid sulphuric acidGenerator
Chemical FormulaC15H20O8S
Average Molecular Weight360.38
Monoisotopic Molecular Weight360.087888778
IUPAC Name(2E,4E)-5-{1-hydroxy-6,6-dimethyl-4-oxo-2-[(sulfooxy)methyl]cyclohex-2-en-1-yl}-3-methylpenta-2,4-dienoic acid
Traditional Name(2E,4E)-5-{1-hydroxy-6,6-dimethyl-4-oxo-2-[(sulfooxy)methyl]cyclohex-2-en-1-yl}-3-methylpenta-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C1(O)C(COS(O)(=O)=O)=CC(=O)CC1(C)C)=C/C(O)=O
InChI Identifier
InChI=1S/C15H20O8S/c1-10(6-13(17)18)4-5-15(19)11(9-23-24(20,21)22)7-12(16)8-14(15,2)3/h4-7,19H,8-9H2,1-3H3,(H,17,18)(H,20,21,22)/b5-4+,10-6+
InChI KeyYIBAYOHBRWPBOO-UMCKCUICSA-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-0.01ALOGPS
logP0.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area138.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.74 m³·mol⁻¹ChemAxon
Polarizability34.25 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