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Showing NP-Card for carbamimidamido acetate (NP0304627)

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Record Information
Version1.0
Created at2022-09-10 19:51:50 UTC
Updated at2022-09-10 19:51:50 UTC
NP-MRD IDNP0304627
Secondary Accession NumbersNone
Natural Product Identification
Common Namecarbamimidamido acetate
Description(Diaminomethylideneamino) acetate, also known as carbamimidamido acetic acid, belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component. carbamimidamido acetate is found in Homo sapiens and Mus musculus. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on (Diaminomethylideneamino) acetate (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0304627 (carbamimidamido acetate)


  Mrv1652309102221512D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0304627 (carbamimidamido acetate)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0303   -2.2798    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.4263   -0.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -0.3046   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.8623   -0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -0.1799    0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.5773    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.3384    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.1137   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    1.5528    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.0404   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    1.5065   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    0.2065    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.6255    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.1441   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -1.1067    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8 13  1  0
  8 14  1  0
  8 15  1  0
  5 12  1  0
  4 10  1  0
  4 11  1  0
  2  1  1  0
M  END
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3D SDF for NP0304627 (carbamimidamido acetate)


  Mrv1652309102221512D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)ONC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c1-2(7)8-6-3(4)5/h1H3,(H4,4,5,6)

> <INCHI_KEY>
HRKLTCXWTZNGPE-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O2

> <MOLECULAR_WEIGHT>
117.108

> <EXACT_MASS>
117.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.547403048928398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamimidamido acetate

> <JCHEM_LOGP>
-1.0322944463333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.7409940803879

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
47.2677

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
carbamimidamido acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0304627 (carbamimidamido acetate)

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PDB for NP0304627 (carbamimidamido acetate)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.311   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0304627 (carbamimidamido acetate)
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SMILES for NP0304627 (carbamimidamido acetate)
CC(=O)ONC(N)=N
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INCHI for NP0304627 (carbamimidamido acetate)
InChI=1S/C3H7N3O2/c1-2(7)8-6-3(4)5/h1H3,(H4,4,5,6)
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View in JSmol
Synonyms
ValueSource
(Diaminomethylideneamino) acetic acidGenerator
Carbamimidamido acetic acidHMDB
Chemical FormulaC3H7N3O2
Average Mass117.1080 Da
Monoisotopic Mass117.05383 Da
IUPAC Namecarbamimidamido acetate
Traditional Namecarbamimidamido acetate
CAS Registry NumberNot Available
SMILES
CC(=O)ONC(N)=N
InChI Identifier
InChI=1S/C3H7N3O2/c1-2(7)8-6-3(4)5/h1H3,(H4,4,5,6)
InChI KeyHRKLTCXWTZNGPE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Homo sapiensLOTUS Database
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentAcetate salts  
Alternative Parents
Substituents
  • Acetate salt
    • 

  • Guanidine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability10.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0257915  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19951384  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17905336  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Anraku T: Anoxia/reoxygenation enhances spontaneous contractile activity via TRPA1 channel and COX2 activation in isolated rat whole bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25045. [PubMed:36116068  ] 
  2. DeLong JP, Cressler CE: Stochasticity directs adaptive evolution toward nonequilibrium evolutionary attractors. Ecology. 2022 Sep 18:e3873. doi: 10.1002/ecy.3873. [PubMed:36116067  ] 
  3. Liu H, Shu F, Xu H, Ji C, Wang Y, Lou X, Luo P, Xiao S, Xia Z, Lv K: Ablative fractional carbon dioxide laser improves quality of life in patients with extensive burn scars: A nested case-control study. Lasers Surg Med. 2022 Sep 18. doi: 10.1002/lsm.23603. [PubMed:36116066  ] 
  4. Forcillo J, Robert-Halabi M, Soulez G, Potvin J: Transcatheter occlusion of a left ventricular outflow tract pseudoaneurysm using a "plug and coil" strategy. J Card Surg. 2022 Sep 18. doi: 10.1111/jocs.16963. [PubMed:36116065  ] 
  5. Onur R, Bayrak O, Coskun B, Tahra A, Ocakoglu G, Buyuran G, Mega E, Gungor Ugurlucan F, Ozturk GB: Clinical preferences and treatment attitudes among urologists, gynecologists, and geriatricians: An independent online questionnaire survey for comparison of treatment choices in the management of overactive bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25050. [PubMed:36116064  ] 
  6. LOTUS database [Link]