Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:58:45 UTC
Update Date2022-03-07 02:54:42 UTC
HMDB IDHMDB0035931
Secondary Accession Numbers
  • HMDB35931
Metabolite Identification
Common NameRheochrysin
DescriptionRheochrysin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Thus, rheochrysin is considered to be an aromatic polyketide. Rheochrysin has been detected, but not quantified in, green vegetables. This could make rheochrysin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rheochrysin.
Structure
Data?1563862795
Synonyms
ValueSource
1,8-Dihydroxy-3-methyl-6-methoxy-9,10-anthraquinone-8-O-(beta-D-glucoside)HMDB
RheochrysinMeSH
Chemical FormulaC22H22O10
Average Molecular Weight446.4041
Monoisotopic Molecular Weight446.121296924
IUPAC Name1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
Traditional Namephyscion 8-glucoside
CAS Registry Number29013-18-1
SMILES
COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1
InChI Identifier
InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
InChI KeyPOMKXWCJRHNLRP-DQMLXFRHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Anisole
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point204 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.46 g/LALOGPS
logP0.66ALOGPS
logP1.05ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity108.76 m³·mol⁻¹ChemAxon
Polarizability44.01 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+199.8531661259
DarkChem[M-H]-197.231661259
DeepCCS[M+H]+204.56830932474
DeepCCS[M-H]-202.67330932474
DeepCCS[M-2H]-235.91230932474
DeepCCS[M+Na]+210.67430932474
AllCCS[M+H]+203.232859911
AllCCS[M+H-H2O]+200.932859911
AllCCS[M+NH4]+205.432859911
AllCCS[M+Na]+206.032859911
AllCCS[M-H]-200.832859911
AllCCS[M+Na-2H]-201.232859911
AllCCS[M+HCOO]-201.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RheochrysinCOC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C14868.4Standard polar33892256
RheochrysinCOC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C13655.3Standard non polar33892256
RheochrysinCOC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C14177.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rheochrysin,1TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13739.6Semi standard non polar33892256
Rheochrysin,1TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13649.7Semi standard non polar33892256
Rheochrysin,1TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13667.8Semi standard non polar33892256
Rheochrysin,1TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13676.3Semi standard non polar33892256
Rheochrysin,1TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13673.9Semi standard non polar33892256
Rheochrysin,2TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13591.7Semi standard non polar33892256
Rheochrysin,2TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13606.3Semi standard non polar33892256
Rheochrysin,2TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13625.3Semi standard non polar33892256
Rheochrysin,2TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13631.5Semi standard non polar33892256
Rheochrysin,2TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13629.4Semi standard non polar33892256
Rheochrysin,2TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13582.6Semi standard non polar33892256
Rheochrysin,2TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13565.8Semi standard non polar33892256
Rheochrysin,2TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13574.2Semi standard non polar33892256
Rheochrysin,2TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13595.1Semi standard non polar33892256
Rheochrysin,2TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13601.7Semi standard non polar33892256
Rheochrysin,3TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13551.2Semi standard non polar33892256
Rheochrysin,3TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13552.6Semi standard non polar33892256
Rheochrysin,3TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13534.5Semi standard non polar33892256
Rheochrysin,3TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13539.0Semi standard non polar33892256
Rheochrysin,3TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13566.7Semi standard non polar33892256
Rheochrysin,3TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13569.0Semi standard non polar33892256
Rheochrysin,3TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13572.8Semi standard non polar33892256
Rheochrysin,3TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13523.4Semi standard non polar33892256
Rheochrysin,3TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13542.7Semi standard non polar33892256
Rheochrysin,3TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13515.1Semi standard non polar33892256
Rheochrysin,4TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13523.4Semi standard non polar33892256
Rheochrysin,4TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13531.8Semi standard non polar33892256
Rheochrysin,4TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13515.5Semi standard non polar33892256
Rheochrysin,4TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13557.6Semi standard non polar33892256
Rheochrysin,4TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13532.1Semi standard non polar33892256
Rheochrysin,5TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(C)C=C3C(=O)C2=C13554.5Semi standard non polar33892256
Rheochrysin,1TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C13953.6Semi standard non polar33892256
Rheochrysin,1TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13878.9Semi standard non polar33892256
Rheochrysin,1TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13885.1Semi standard non polar33892256
Rheochrysin,1TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13883.8Semi standard non polar33892256
Rheochrysin,1TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C13885.1Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14056.1Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14047.4Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14078.3Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14089.1Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14079.4Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14036.0Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14026.8Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14034.7Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14033.0Semi standard non polar33892256
Rheochrysin,2TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14042.2Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14214.7Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14184.8Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14210.0Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14215.8Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14214.2Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14226.4Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(C)C=C3C(=O)C2=C14225.9Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14184.6Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14218.0Semi standard non polar33892256
Rheochrysin,3TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C14178.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rheochrysin GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dr-9315500000-63eaa7dc01271f407d702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rheochrysin GC-MS (3 TMS) - 70eV, Positivesplash10-0002-3332139000-d1900679a43e404c39002017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rheochrysin 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 - Rheochrysin 10V, Positive-QTOFsplash10-002s-0180900000-8c8eca006f774ff8bae72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 20V, Positive-QTOFsplash10-000i-0290100000-c99b41c9885577d95c0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 40V, Positive-QTOFsplash10-052r-2590000000-96d150b425399b2ac32f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 10V, Negative-QTOFsplash10-000t-1151900000-8fc49f5d37a0c8afc51e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 20V, Negative-QTOFsplash10-001i-1190200000-2e4e22e8be64c7f8e0002016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 40V, Negative-QTOFsplash10-001l-3290000000-e8e33fbf27d95c8893092016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 10V, Negative-QTOFsplash10-0002-0010900000-f52261f7b86d5d51af512021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 20V, Negative-QTOFsplash10-001j-1192600000-80672dc6e002383ce1a82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 40V, Negative-QTOFsplash10-0kal-2190000000-93ca78bd2e5e952944912021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 10V, Positive-QTOFsplash10-000i-0090100000-b255e1ee77a8d195d4812021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 20V, Positive-QTOFsplash10-000i-0090000000-0785289c3d4db7d241532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rheochrysin 40V, Positive-QTOFsplash10-001a-4092000000-fef3750aab23c4a43e232021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014734
KNApSAcK IDNot Available
Chemspider ID147770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound168938
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.. .