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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:12:38 UTC
Update Date2021-09-26 23:11:19 UTC
HMDB IDHMDB0255982
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
Description[3-methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on [3-methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [3-methoxy-2-phosphonooxy-6-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate 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
[3-Methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonateGenerator
[3-Methoxy-2-phosphonooxy-6-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphoric acidGenerator
Chemical FormulaC18H22O12P2
Average Molecular Weight492.31
Monoisotopic Molecular Weight492.058650144
IUPAC Name[6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid
Traditional Name6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC2=C(OP(O)(O)=O)C(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)
InChI KeyGSOXMQLWUDQTNT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenyl phosphate
  • Aryl phosphate
  • Aryl phosphomonoester
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Benzenoid
  • Ether
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP1.76ALOGPS
logP1.77ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.31ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity113.07 m³·mol⁻¹ChemAxon
Polarizability44.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+185.82230932474
DeepCCS[M-H]-183.42630932474
DeepCCS[M-2H]-216.6430932474
DeepCCS[M+Na]+191.73530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3669.7Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3707.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC5436.3Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3665.7Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3704.9Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5436.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3620.3Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3745.0Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC4873.5Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3645.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3783.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4886.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3638.5Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3783.0Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4882.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3616.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3802.4Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC4497.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3620.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3803.4Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4500.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3596.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3832.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4172.2Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3890.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3887.2Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC5516.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3887.5Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3885.7Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5515.8Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4009.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4093.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4992.2Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4029.0Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4108.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC5009.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4018.0Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4107.2Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5004.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4111.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4253.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4652.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4118.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4255.1Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4655.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fs-1001900000-3f6b6d4e1d751403b85a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72623551
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 ]