caldariellaquinol (PAMDB120011)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120011
Identification
Name: caldariellaquinol
Description:A 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C39H68O2S2
Average Molecular Weight: 633.085
Monoisotopic Molecular Weight: 632.46606
InChI Key: UVCQOKDZGIAHDG-UHFFFAOYSA-N
InChI:InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3
CAS number: Not Available
IUPAC Name:6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-diol
Traditional IUPAC Name: Not Available
SMILES:CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC2(C(SC)=C(O)C1(=C(SC=C1)C(O)=2))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as polyprenylphenols. These are compounds containing a polyisoprene chain attached to a phenol group.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassPolyprenylphenols
Direct Parent Polyprenylphenols
Alternative Parents
Substituents
  • Polyprenylphenol
  • Sesterterpenoid
  • Prenylbenzoquinol
  • Benzothiophene
  • 1-benzothiophene
  • Aryl thioether
  • Thiophenol ether
  • Alkylarylthioether
  • Benzenoid
  • Thiophene
  • Heteroaromatic compound
  • Sulfenyl compound
  • Thioether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • 1-benzothiophenes, organic sulfide, hydroquinones (CHEBI:73388)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass633.0895ChemAxon
logP13.6550ChemAxon
H-bond acceptors2ChemAxon
H-bond donors2ChemAxon
Rotatable bonds24ChemAxon
PSA94ChemAxon
RO5 violations2ChemAxon
RO3 violations4ChemAxon
Refractivity201.9610ChemAxon
Atoms111ChemAxon
Rings2ChemAxon
Heavy atoms43ChemAxon
Hydrogen atoms68ChemAxon
Heteroatoms4ChemAxon
N/O atoms2ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
caldariellaquinone + Hydrogen ion → caldariellaquinol
caldariellaquinone + succinate → caldariellaquinol + fumarate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Zhou D, White RH (1989)Biosynthesis of caldariellaquinone in Sulfolobus spp. Journal of bacteriology 171, Pubmed: 2512282
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC73388
    CHEBI73388