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Showing metabocard for alpha-CEHC sulfate (HMDB0341286)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:11:20 UTC
Update Date2022-09-22 18:34:45 UTC
HMDB IDHMDB0341286
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-CEHC sulfate
Descriptionalpha-CEHC sulfate, also known as a-cehc sulphate or a-cehc sulfuric acid, belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review a small amount of articles have been published on alpha-CEHC sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341286 (alpha-CEHC sulfate)

  Mrv1652309121709242D          

 24 25  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
    1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341286 (alpha-CEHC sulfate)

Download
3D SDF for HMDB0341286 (alpha-CEHC sulfate)
  Mrv1652309121709242D          

 24 25  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
    1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341286

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OS(O)(=O)=O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)23-24(19,20)21)5-7-16(4,22-15)8-6-13(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20,21)

> <INCHI_KEY>
ZQMMTPNJGWUHCB-UHFFFAOYSA-N

> <FORMULA>
C16H22O7S

> <MOLECULAR_WEIGHT>
358.41

> <EXACT_MASS>
358.108624222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10108394429139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
3.4054182096666654

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.32935598723017

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6696738565658116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.866516451390142

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
87.37549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-1-benzopyran-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341286 (alpha-CEHC sulfate)
Download
PDB for HMDB0341286 (alpha-CEHC sulfate)
HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.712  -4.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.238  -5.472   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.755  -5.739   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.249  -6.651   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for HMDB0341286 (alpha-CEHC sulfate)
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SMILES for HMDB0341286 (alpha-CEHC sulfate)
CC1=C(OS(O)(=O)=O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C
Download
INCHI for HMDB0341286 (alpha-CEHC sulfate)
InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)23-24(19,20)21)5-7-16(4,22-15)8-6-13(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20,21)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-CEHC sulfateGenerator
a-CEHC sulfuric acidGenerator
a-CEHC sulphateGenerator
a-CEHC sulphuric acidGenerator
alpha-CEHC sulfuric acidGenerator
alpha-CEHC sulphateGenerator
alpha-CEHC sulphuric acidGenerator
Α-cehc sulfateGenerator
Α-cehc sulfuric acidGenerator
Α-cehc sulphateGenerator
Α-cehc sulphuric acidGenerator
Chemical FormulaC16H22O7S
Average Molecular Weight358.41
Monoisotopic Molecular Weight358.108624222
IUPAC Name3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid
Traditional Name3-[2,5,7,8-tetramethyl-6-(sulfooxy)-3,4-dihydro-1-benzopyran-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC1=C(OS(O)(=O)=O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C
InChI Identifier
InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)23-24(19,20)21)5-7-16(4,22-15)8-6-13(17)18/h5-8H2,1-4H3,(H,17,18)(H,19,20,21)
InChI KeyZQMMTPNJGWUHCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassArylsulfates  
Direct ParentArylsulfates  
Alternative Parents
Substituents
  • Chromane
    • 

  • Arylsulfate
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Alkyl aryl ether
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • 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
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  10V, Positive-QTOFsplash10-0006-0039000000-a9d4a93d11401a6682622019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  20V, Positive-QTOFsplash10-01ow-1192000000-4d5ab762523a6fe51b352019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  40V, Positive-QTOFsplash10-052b-3940000000-1ded1b806e8746e2175b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  10V, Negative-QTOFsplash10-0a4i-0019000000-fb262d315117ee75dfc92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  20V, Negative-QTOFsplash10-0a6r-1093000000-cbc15b93374d6320ea8d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-CEHC sulfate  40V, Negative-QTOFsplash10-0a4i-9250000000-e9d9796025c069a8dd5b2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
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 Compound118437350  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]