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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:49:42 UTC
Update Date2022-03-07 02:55:47 UTC
HMDB IDHMDB0038507
Secondary Accession Numbers
  • HMDB38507
Metabolite Identification
Common NameRheidin A
DescriptionRheidin A belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Rheidin A has been detected, but not quantified in, green vegetables. This could make rheidin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rheidin A.
Structure
Data?1563863209
Synonyms
ValueSource
9,9',10,10'-tetrahydro-2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acidHMDB
Reidin aHMDB
2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylateGenerator
Chemical FormulaC30H20O9
Average Molecular Weight524.4744
Monoisotopic Molecular Weight524.110732238
IUPAC Name4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-9,10-dihydroanthracene-2-carboxylic acid
Traditional Name4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O
InChI Identifier
InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)
InChI KeyRRIVQXPGYSPESH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthracenecarboxylic acids and derivatives
Direct ParentAnthracenecarboxylic acids
Alternative Parents
Substituents
  • Anthracene carboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxylic acid
  • Hydroxybenzoic acid
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Water Solubility0.0058 g/LALOGPS
logP3.97ALOGPS
logP7.58ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area172.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity140.92 m³·mol⁻¹ChemAxon
Polarizability50.66 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+220.64131661259
DarkChem[M-H]-215.45431661259
DeepCCS[M+H]+214.0730932474
DeepCCS[M-H]-212.17430932474
DeepCCS[M-2H]-245.41630932474
DeepCCS[M+Na]+219.93630932474
AllCCS[M+H]+220.532859911
AllCCS[M+H-H2O]+218.732859911
AllCCS[M+NH4]+222.332859911
AllCCS[M+Na]+222.732859911
AllCCS[M-H]-215.332859911
AllCCS[M+Na-2H]-215.132859911
AllCCS[M+HCOO]-215.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rheidin ACC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O6198.6Standard polar33892256
Rheidin ACC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O3003.0Standard non polar33892256
Rheidin ACC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O5145.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rheidin A,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14844.8Semi standard non polar33892256
Rheidin A,1TMS,isomer #2CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14922.7Semi standard non polar33892256
Rheidin A,1TMS,isomer #3CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14844.7Semi standard non polar33892256
Rheidin A,1TMS,isomer #4CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14901.8Semi standard non polar33892256
Rheidin A,1TMS,isomer #5CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14831.3Semi standard non polar33892256
Rheidin A,1TMS,isomer #6CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14870.7Semi standard non polar33892256
Rheidin A,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14730.5Semi standard non polar33892256
Rheidin A,2TMS,isomer #10CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14734.8Semi standard non polar33892256
Rheidin A,2TMS,isomer #11CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14678.3Semi standard non polar33892256
Rheidin A,2TMS,isomer #12CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14666.1Semi standard non polar33892256
Rheidin A,2TMS,isomer #13CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14713.7Semi standard non polar33892256
Rheidin A,2TMS,isomer #14CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14756.0Semi standard non polar33892256
Rheidin A,2TMS,isomer #15CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14658.8Semi standard non polar33892256
Rheidin A,2TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14676.7Semi standard non polar33892256
Rheidin A,2TMS,isomer #3CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14668.8Semi standard non polar33892256
Rheidin A,2TMS,isomer #4CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14713.8Semi standard non polar33892256
Rheidin A,2TMS,isomer #5CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14709.4Semi standard non polar33892256
Rheidin A,2TMS,isomer #6CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14754.5Semi standard non polar33892256
Rheidin A,2TMS,isomer #7CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14693.3Semi standard non polar33892256
Rheidin A,2TMS,isomer #8CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14727.0Semi standard non polar33892256
Rheidin A,2TMS,isomer #9CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14700.3Semi standard non polar33892256
Rheidin A,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14572.3Semi standard non polar33892256
Rheidin A,3TMS,isomer #10CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C14587.8Semi standard non polar33892256
Rheidin A,3TMS,isomer #11CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14615.9Semi standard non polar33892256
Rheidin A,3TMS,isomer #12CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14631.4Semi standard non polar33892256
Rheidin A,3TMS,isomer #13CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14604.6Semi standard non polar33892256
Rheidin A,3TMS,isomer #14CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14566.6Semi standard non polar33892256
Rheidin A,3TMS,isomer #15CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14536.3Semi standard non polar33892256
Rheidin A,3TMS,isomer #16CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14572.6Semi standard non polar33892256
Rheidin A,3TMS,isomer #17CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14572.5Semi standard non polar33892256
Rheidin A,3TMS,isomer #18CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14614.1Semi standard non polar33892256
Rheidin A,3TMS,isomer #19CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14519.3Semi standard non polar33892256
Rheidin A,3TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14612.6Semi standard non polar33892256
Rheidin A,3TMS,isomer #20CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14594.0Semi standard non polar33892256
Rheidin A,3TMS,isomer #3CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14615.9Semi standard non polar33892256
Rheidin A,3TMS,isomer #4CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14617.7Semi standard non polar33892256
Rheidin A,3TMS,isomer #5CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14516.7Semi standard non polar33892256
Rheidin A,3TMS,isomer #6CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14550.6Semi standard non polar33892256
Rheidin A,3TMS,isomer #7CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14546.4Semi standard non polar33892256
Rheidin A,3TMS,isomer #8CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14587.9Semi standard non polar33892256
Rheidin A,3TMS,isomer #9CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14556.8Semi standard non polar33892256
Rheidin A,4TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14452.7Semi standard non polar33892256
Rheidin A,4TMS,isomer #10CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14490.1Semi standard non polar33892256
Rheidin A,4TMS,isomer #11CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14538.9Semi standard non polar33892256
Rheidin A,4TMS,isomer #12CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14509.8Semi standard non polar33892256
Rheidin A,4TMS,isomer #13CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14500.4Semi standard non polar33892256
Rheidin A,4TMS,isomer #14CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14450.0Semi standard non polar33892256
Rheidin A,4TMS,isomer #15CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14463.2Semi standard non polar33892256
Rheidin A,4TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14522.3Semi standard non polar33892256
Rheidin A,4TMS,isomer #3CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14459.0Semi standard non polar33892256
Rheidin A,4TMS,isomer #4CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14501.8Semi standard non polar33892256
Rheidin A,4TMS,isomer #5CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14500.9Semi standard non polar33892256
Rheidin A,4TMS,isomer #6CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14501.3Semi standard non polar33892256
Rheidin A,4TMS,isomer #7CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14460.5Semi standard non polar33892256
Rheidin A,4TMS,isomer #8CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14405.2Semi standard non polar33892256
Rheidin A,4TMS,isomer #9CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14447.5Semi standard non polar33892256
Rheidin A,5TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14445.8Semi standard non polar33892256
Rheidin A,5TMS,isomer #2CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14379.0Semi standard non polar33892256
Rheidin A,5TMS,isomer #3CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C14434.1Semi standard non polar33892256
Rheidin A,5TMS,isomer #4CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C14445.3Semi standard non polar33892256
Rheidin A,5TMS,isomer #5CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14378.3Semi standard non polar33892256
Rheidin A,5TMS,isomer #6CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C14432.4Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15069.9Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #2CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15100.6Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #3CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15057.6Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #4CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15131.9Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #5CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15053.2Semi standard non polar33892256
Rheidin A,1TBDMS,isomer #6CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15092.6Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15184.9Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #10CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15176.8Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #11CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15081.5Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #12CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15114.4Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #13CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15191.7Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #14CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15211.4Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #15CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15111.9Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15091.7Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #3CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15120.5Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #4CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15160.2Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #5CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15140.5Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #6CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15224.9Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #7CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15139.7Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #8CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15195.4Semi standard non polar33892256
Rheidin A,2TBDMS,isomer #9CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15145.4Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15189.2Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #10CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C15201.2Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #11CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15260.2Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #12CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15274.5Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #13CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15235.4Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #14CC1=CC(O)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15175.7Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #15CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15140.5Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #16CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15183.7Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #17CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15191.6Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #18CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15203.2Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #19CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15105.7Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15203.0Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #20CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15218.4Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #3CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15249.3Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #4CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C15217.0Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #5CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15104.9Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #6CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15155.6Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #7CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C15115.0Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #8CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15206.2Semi standard non polar33892256
Rheidin A,3TBDMS,isomer #9CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C15162.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rheidin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-0150930000-f30054a4191bc6e1cfea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rheidin A GC-MS (2 TMS) - 70eV, Positivesplash10-0ufu-2102029000-0da40cdd343d8cc9a4652017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 10V, Positive-QTOFsplash10-004i-0000390000-d09a932660d333c02fa32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 20V, Positive-QTOFsplash10-0570-0462960000-0d839945680174bcd4f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 40V, Positive-QTOFsplash10-029i-0692700000-f46cfa6b235a5d0d9a662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 10V, Negative-QTOFsplash10-00di-0000390000-664fe0c265873d1b19d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 20V, Negative-QTOFsplash10-00b9-0000950000-78b07033e07f799159f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 40V, Negative-QTOFsplash10-08g3-1003910000-6515021146d5a9ea1f962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 10V, Negative-QTOFsplash10-00di-0000190000-be4ff1c4a93f4829c3362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 20V, Negative-QTOFsplash10-00di-0000290000-cf86a95e80e1be4122792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 40V, Negative-QTOFsplash10-03di-0000910000-d5a56aeea60bfc84d8032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 10V, Positive-QTOFsplash10-056r-0000090000-275a5aec68482c279fed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 20V, Positive-QTOFsplash10-056r-0000090000-fdd69283936c97add64f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheidin A 40V, Positive-QTOFsplash10-054k-0000920000-b8a6c030c17820bc428e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB017884
KNApSAcK IDNot Available
Chemspider ID4478877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320957
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .