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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:26:28 UTC
Update Date2022-09-22 18:35:04 UTC
HMDB IDHMDB0341163
Secondary Accession NumbersNone
Metabolite Identification
Common NameGrandilodine C
DescriptionGrandilodine C belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Based on a literature review a small amount of articles have been published on Grandilodine C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H20N2O5
Average Molecular Weight380.4
Monoisotopic Molecular Weight380.137221752
IUPAC Namemethyl (1R,9R,10R,12R)-15,20-dioxo-19-oxa-8,16-diazahexacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}.0^{12,16}]docosa-2,4,6,13-tetraene-8-carboxylate
Traditional Namemethyl (1R,9R,10R,12R)-15,20-dioxo-19-oxa-8,16-diazahexacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}.0^{12,16}]docosa-2,4,6,13-tetraene-8-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)C5=CC=CC=C5[C@@]1(CCN3C(=O)C=C4)OC2=O
InChI Identifier
InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19+,20+,21+/m0/s1
InChI KeySTACHDUHGOCYFP-RKTMXUFFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids
Alternative Parents
Substituents
  • Indolecarboxylic acid
  • Gamma butyrolactone
  • Benzenoid
  • Carbamic acid ester
  • Tetrahydrofuran
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.25ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area76.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity97.85 m³·mol⁻¹ChemAxon
Polarizability38.48 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 ID26630846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56662978
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]