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Showing metabocard for 8-Hydroxy-3,9-dimethoxypterocarpan (HMDB0033292)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:00:23 UTC
Update Date2022-03-07 02:53:39 UTC
HMDB IDHMDB0033292
Secondary Accession Numbers
  • HMDB33292
Metabolite Identification
Common Name8-Hydroxy-3,9-dimethoxypterocarpan
Description8-Hydroxy-3,9-dimethoxypterocarpan is found in green vegetables. 8-Hydroxy-3,9-dimethoxypterocarpan is from Pterocarpus soyauxii.
Structure
Data?1563862382
MOLSDFPDBSMILESInChI

MOL for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

3D MOL for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

3D SDF for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

3D-SDF for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

PDB for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

3D PDB for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

SMILES for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available

INCHI for HMDB0033292 (8-Hydroxy-3,9-dimethoxypterocarpan)

Not Available
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H16O5
Average Molecular Weight300.3059
Monoisotopic Molecular Weight300.099773622
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number108335-31-5
SMILESNot Available
InChI Identifier
InChI=1S/C17H16O5/c1-19-9-3-4-10-14(5-9)21-8-12-11-6-13(18)16(20-2)7-15(11)22-17(10)12/h3-7,12,17-18H,8H2,1-2H3
InChI KeyKIKDCPYSYOMXEJ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point129 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 7.21 minutes32390414
Predicted by Siyang on May 30, 202212.9746 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2069.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid180.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid167.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid610.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid556.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1217.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid462.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1259.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid393.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate348.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA314.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Hydroxy-3,9-dimethoxypterocarpanCOC1=CC2=C(C=C1)C1OC3=CC(OC)=C(O)C=C3C1CO23806.9Standard polar33892256
8-Hydroxy-3,9-dimethoxypterocarpanCOC1=CC2=C(C=C1)C1OC3=CC(OC)=C(O)C=C3C1CO22520.1Standard non polar33892256
8-Hydroxy-3,9-dimethoxypterocarpanCOC1=CC2=C(C=C1)C1OC3=CC(OC)=C(O)C=C3C1CO22709.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Hydroxy-3,9-dimethoxypterocarpan,1TMS,isomer #1COC1=CC=C2C(=C1)OCC1C3=CC(O[Si](C)(C)C)=C(OC)C=C3OC212729.7Semi standard non polar33892256
8-Hydroxy-3,9-dimethoxypterocarpan,1TBDMS,isomer #1COC1=CC=C2C(=C1)OCC1C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3OC212988.8Semi standard non polar33892256
Spectra
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
External LinksNot 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.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
8-Hydroxy-3,9-dimethoxypterocarpan → 6-({5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails