[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
PubChem CID
5288991
Structure
Molecular Formula
Synonyms
- NaMN
- nicotinic acid mononucleotide
- 321-02-8
- nicotinate mononucleotide
- Nicotinic acid mono nucleotide
Molecular Weight
335.20 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
- Create:2005-11-29
- Modify:2025-01-11
Chemical Structure Depiction
[(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JOUIQRNQJGXQDC-ZYUZMQFOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H14NO9P
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- nicotinate mononucleotide
- nicotinic acid mononucleotide
- nicotinic acid ribonucleotide
- NaMN
- nicotinic acid mononucleotide
- 321-02-8
- nicotinate mononucleotide
- Nicotinic acid mono nucleotide
- [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
- 3-Carboxy-1-(5-O-phosphono-|A-D-ribofuranosyl)pyridinium
- DB02382
- [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
- 3-carboxy-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium
- ((2R,3S,4R,5R)-5-(3-carboxypyridinium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
335.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
335.04061802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
335.04061802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
160 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
453
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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 2021.10.14)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
336.04789
Instrument
UPLC Q-Tof Premier, Waters
Instrument Type
LC-ESI-QTOF
Ionization
ESI
Ionization Mode
positive
Collision Energy
Ramp 5-60 V
Top 5 Peaks
124.0395 100
97.0288 46.97
336.0484 5.86
License
CC BY-SA
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
334.03282
Instrument
UPLC Q-Tof Premier, Waters
Instrument Type
LC-ESI-QTOF
Ionization
ESI
Ionization Mode
negative
Collision Energy
Ramp 5-60 V
Top 5 Peaks
78.9595 100
96.9693 61.65
290.0424 52.28
192.9897 16.38
138.9784 15.56
License
CC BY-SA
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Protein Structures Count
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Nicotinic acid mononucleotidehttps://commonchemistry.cas.org/detail?cas_rn=321-02-8
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use
- Therapeutic Target Database (TTD)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics WorkbenchNicotinic acid mononucleotidehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37620
- Protein Data Bank in Europe (PDBe)
- Wikidatanicotinate mononucleotidehttps://www.wikidata.org/wiki/Q27463748
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.htmlnicotinate mononucleotidehttps://www.ncbi.nlm.nih.gov/mesh/67002953
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
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