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Showing metabocard for (R)-Meranzin (HMDB0030853)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:25 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030853
Secondary Accession Numbers
  • HMDB30853
Metabolite Identification
Common Name(R)-Meranzin
Description(R)-Meranzin is found in citrus. (R)-Meranzin is a constituent of orange peel oil
Structure
Data?1563862048
MOLSDFPDBSMILESInChI

MOL for HMDB0030853 ((R)-Meranzin)

Not Available

3D MOL for HMDB0030853 ((R)-Meranzin)

Not Available

3D SDF for HMDB0030853 ((R)-Meranzin)

Not Available

3D-SDF for HMDB0030853 ((R)-Meranzin)

Not Available

PDB for HMDB0030853 ((R)-Meranzin)

Not Available

3D PDB for HMDB0030853 ((R)-Meranzin)

Not Available

SMILES for HMDB0030853 ((R)-Meranzin)

Not Available

INCHI for HMDB0030853 ((R)-Meranzin)

Not Available
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H16O4
Average Molecular Weight260.2851
Monoisotopic Molecular Weight260.104859
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3
InChI KeyLSZONYLDFHGRDP-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point98 °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. Predicted by Afia on May 17, 2022.6.34 minutes32390414
Predicted by Siyang on May 30, 202216.1175 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.21 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-MeranzinCOC1=C(CC2OC2(C)C)C2=C(C=CC(=O)O2)C=C12885.9Standard polar33892256
(R)-MeranzinCOC1=C(CC2OC2(C)C)C2=C(C=CC(=O)O2)C=C12173.5Standard non polar33892256
(R)-MeranzinCOC1=C(CC2OC2(C)C)C2=C(C=CC(=O)O2)C=C12255.7Semi 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. Glutathione S-transferase P
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
Gene Name:
GSTP1
Uniprot ID:
P09211
Molecular weight:
23355.625
Reactions
(R)-Meranzin → 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic aciddetails