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Tenellic acid D

PubChem CID
10694600
Structure
Tenellic acid D_small.png
Tenellic acid D_3D_Structure.png
Molecular Formula
Synonyms
  • TENELLIC ACID D
  • 6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-(3-methyl-1-(2-methylpropoxy)butyl)benzoate
  • 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-(3-methyl-1-(2-methylpropoxy)butyl)benzoic acid
  • 6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoate
  • 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid
Molecular Weight
444.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-18
Description
Tenellic acid D has been reported in Dendrospora tenella with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tenellic acid D.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RSHGBXXCFTYVDQ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)OCC(C)C)OC)C(=O)O)C=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H32O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
444.21480336 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
444.21480336 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
102 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
593
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
G4-62-583-4
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

9 Classification

9.1 The Natural Products Atlas Classification

9.2 LOTUS Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  4. Natural Product Activity and Species Source (NPASS)
  5. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  6. Metabolomics Workbench
  7. SpectraBase
  8. Wikidata
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS