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5,6,7,8-Tetrahydromethanopterin

PubChem CID
135398665
Structure
5,6,7,8-Tetrahydromethanopterin_small.png
Molecular Formula
Synonyms
  • H4MPT
  • 5,6,7,8-Tetrahydromethanopterin
  • tetrahydromethanopterin
  • CHEBI:17321
  • 1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol
Molecular Weight
776.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-18
Description
5,6,7,8-tetrahydromethanopterin is a tetrahydromethanopterin. It is a conjugate acid of a 5,6,7,8-tetrahydromethanopterin(3-).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5,6,7,8-Tetrahydromethanopterin.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SCBIBGUJSMHIAI-LHIIQLEZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H45N6O16P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.3.3 KEGG ID

2.3.4 Metabolomics Workbench ID

2.3.5 Wikidata

2.3.6 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 5,6,7,8-tetrahydromethanopterin
  • H4MPT

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
776.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
776.26296637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
776.26296637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
354 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1410
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
11
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

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

5.4 Chemical-Gene Co-Occurrences in Literature

5.5 Chemical-Disease Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 MeSH Tree

7.2 ChEBI Ontology

7.3 KEGG: Metabolite

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
  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
    5,6,7,8-Tetrahydromethanopterin
    http://www.hmdb.ca/metabolites/HMDB0060403
  3. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  4. Metabolomics Workbench
  5. Wikidata
    5,6,7,8-tetrahydromethanopterin
    https://www.wikidata.org/wiki/Q704048
  6. Wikipedia
  7. PubChem
  8. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    5,6,7,8-tetrahydromethanopterin
    https://www.ncbi.nlm.nih.gov/mesh/67042416
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS