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Corynechromone B

PubChem CID
101911794
Structure
Corynechromone B_small.png
Corynechromone B_3D_Structure.png
Molecular Formula
Synonyms
  • Corynechromone B
  • ethyl 2-[(2S)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-2,3-dihydrochromen-5-yl]acetate
  • ethyl 2-((2S)-7-hydroxy-2-((2S)-2-hydroxypropyl)-4-oxo-2,3-dihydrochromen-5-yl)acetate
  • Ethyl 2-((2S)-7-hydroxy-2-((2S)-2-hydroxypropyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetic acid
  • Ethyl 2-[(2S)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]acetic acid
Molecular Weight
308.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2024-12-07
Description
Corynechromone B is a member of chromones.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Corynechromone B.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[(2S)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-2,3-dihydrochromen-5-yl]acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H20O6/c1-3-21-15(20)6-10-5-11(18)7-14-16(10)13(19)8-12(22-14)4-9(2)17/h5,7,9,12,17-18H,3-4,6,8H2,1-2H3/t9-,12-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JQJYOBPTCQJBLG-CABZTGNLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC(=O)CC1=C2C(=O)C[C@@H](OC2=CC(=C1)O)C[C@H](C)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C16H20O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 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
308.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
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
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
308.12598835 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
308.12598835 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
93.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
409
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Taxonomy

8 Classification

8.1 ChEBI Ontology

8.2 ChEMBL Target Tree

8.3 The Natural Products Atlas Classification

8.4 LOTUS Tree

8.5 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
  2. 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
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. Metabolomics Workbench
  5. Natural Product Activity and Species Source (NPASS)
  6. Wikidata
  7. PubChem
  8. 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/
  9. 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/
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS