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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:37:33 UTC
Update Date2021-09-26 23:03:13 UTC
HMDB IDHMDB0251291
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydro-dids
DescriptionDihydro-dids, also known as H(2)dids, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review very few articles have been published on Dihydro-dids. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydro-dids is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydro-dids is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
4,4'-Diisothiocyano-1,2-diphenylethane-2,2'-disulfonateMeSH
4,4'-Diisothiocyano-2,2'-dihydrostilbene disulfonic acidMeSH
H(2)DIDSMeSH
H2dIDSMeSH
Dihydro-4,4'-diisothiocyanostilbene-2,2'-disulfonic acidMeSH
DihydroDIDSMeSH
Chemical FormulaC16H12N2O6S4
Average Molecular Weight456.52
Monoisotopic Molecular Weight455.95782081
IUPAC Name5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzene-1-sulfonic acid
Traditional Name5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethyl]benzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S
InChI Identifier
InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)
InChI KeyAXGKYURDYTXCAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Isothiocyanate
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP0.14ALOGPS
logP4.63ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)0.33ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area133.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity115.77 m³·mol⁻¹ChemAxon
Polarizability43.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.15930932474
DeepCCS[M-H]-190.80130932474
DeepCCS[M-2H]-224.36430932474
DeepCCS[M+Na]+199.72130932474
AllCCS[M+H]+191.632859911
AllCCS[M+H-H2O]+189.732859911
AllCCS[M+NH4]+193.432859911
AllCCS[M+Na]+193.932859911
AllCCS[M-H]-183.232859911
AllCCS[M+Na-2H]-183.232859911
AllCCS[M+HCOO]-183.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-didsOS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S6777.5Standard polar33892256
Dihydro-didsOS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S3031.0Standard non polar33892256
Dihydro-didsOS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S4111.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydro-dids,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O3944.4Semi standard non polar33892256
Dihydro-dids,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O3828.9Standard non polar33892256
Dihydro-dids,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O6123.9Standard polar33892256
Dihydro-dids,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C3794.3Semi standard non polar33892256
Dihydro-dids,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C3977.8Standard non polar33892256
Dihydro-dids,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C5715.9Standard polar33892256
Dihydro-dids,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O4200.1Semi standard non polar33892256
Dihydro-dids,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O4064.2Standard non polar33892256
Dihydro-dids,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O6048.4Standard polar33892256
Dihydro-dids,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C4263.1Semi standard non polar33892256
Dihydro-dids,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C4453.2Standard non polar33892256
Dihydro-dids,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=C=S)=CC=C1CCC1=CC=C(N=C=S)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C5602.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-dids GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dj-1398600000-6611ca46dd3bf37380142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-dids GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 10V, Positive-QTOFsplash10-0a4i-0003900000-ce23b42fa0cdbd59d2122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 20V, Positive-QTOFsplash10-0a6s-0089700000-b86d7fa04897407295982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 40V, Positive-QTOFsplash10-03fu-0496000000-2afa657d414eb1e0b0a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 10V, Negative-QTOFsplash10-0udi-0000900000-3f8667a1fd55cfbbd1c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 20V, Negative-QTOFsplash10-0udi-1000900000-12032b4a55f089e7ef362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-dids 40V, Negative-QTOFsplash10-001i-9222000000-fc23f1e9622fb602732a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected 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 ID103063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115184
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]