An official website of the United States government

N-Norcodeine

PubChem CID
1255
Structure
N-Norcodeine_small.png
N-Norcodeine_3D_Structure.png
Molecular Formula
Synonyms
  • N-Norcodeine
  • Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-, (5.alpha.,6.alpha.)-
  • SCHEMBL120271
  • 7,8-Didehydro-4,5-.alpha.-epoxy-3-methoxymorphinan-6-.alpha.-ol
  • Morphinan-6.alpha.-ol, 7,8-didehydro-4,5.alpha.-epoxy-3-methoxy-
Molecular Weight
285.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-25
  • Modify:
    2025-01-04
Description
N-Norcodeine has been reported in Papaver somniferum and Streptomyces griseus with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-Norcodeine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HKOIXWVRNLGFOR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H19NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 HMDB ID

2.3.3 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
285.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
285.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
285.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
50.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
481
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
5
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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2382 , 2388 , 2388
Semi-standard non-polar
2494

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
137112
Library
Main library
Total Peaks
221
m/z Top Peak
285
m/z 2nd Highest
215
m/z 3rd Highest
148
Thumbnail
Thumbnail
2 of 3
View All
NIST Number
417120
Library
Replicate library
Total Peaks
238
m/z Top Peak
285
m/z 2nd Highest
81
m/z 3rd Highest
148
Thumbnail
Thumbnail

4.1.2 MS-MS

1 of 4
View All
NIST Number
1004734
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
286.1438
Total Peaks
38
m/z Top Peak
286
m/z 2nd Highest
268
m/z 3rd Highest
287
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
1004736
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
286.1438
Total Peaks
6
m/z Top Peak
286
m/z 2nd Highest
287
m/z 3rd Highest
268
Thumbnail
Thumbnail

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

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 NORMAN Suspect List Exchange Classification

9.2 LOTUS Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    3-Methoxy-7,8-didehydro-4,5-epoxymorphinan-6-ol
    https://comptox.epa.gov/dashboard/DTXSID80859376
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  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. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
  5. Wikidata
  6. PubChem
  7. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  9. PATENTSCOPE (WIPO)
  10. NCBI
CONTENTS