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Showing NP-Card for Carbamic acid (NP0087065)

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Record Information
Version2.0
Created at2022-05-11 16:38:59 UTC
Updated at2022-05-11 16:38:59 UTC
NP-MRD IDNP0087065
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarbamic acid
DescriptionCarbamic acid, also known as carbamate or aminoformic acid, belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Carbamic acid is a weakly acidic compound (based on its pKa). Carbamic acid exists in all living organisms, ranging from bacteria to humans. In humans, carbamic acid is involved in the metabolic disorder called the ammonia recycling pathway. Outside of the human body, Carbamic acid has been detected, but not quantified in, several different foods, such as wheats, millets, red algaes, mung beans, and brussel sprouts. This could make carbamic acid a potential biomarker for the consumption of these foods. Carbamic acid was first documented in 2004 (PMID: 16268118). Carbamic acid is a potentially toxic compound (PMID: 17168688).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0087065 (Carbamic acid)


  Mrv1652309102018452D          

  4  3  0  0  0  0            999 V2000
    0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for NP0087065 (Carbamic acid)

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3D SDF for NP0087065 (Carbamic acid)

  Mrv1652309102018452D          

  4  3  0  0  0  0            999 V2000
    0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

> <INCHI_KEY>
KXDHJXZQYSOELW-UHFFFAOYSA-N

> <FORMULA>
CH3NO2

> <MOLECULAR_WEIGHT>
61.04

> <EXACT_MASS>
61.016378345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.678537514102712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.5568912479999999

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9193795751141347

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
11.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0087065 (Carbamic acid)
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PDB for NP0087065 (Carbamic acid)
HEADER    PROTEIN                                 10-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-20         0                                  
HETATM    1  N   UNK     0       1.334  -1.155   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -1.155   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0087065 (Carbamic acid)
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SMILES for NP0087065 (Carbamic acid)
NC(O)=O
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INCHI for NP0087065 (Carbamic acid)
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
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View in JSmol
Synonyms
ValueSource
AminoameisensaeureChEBI
Aminoformic acidChEBI
CarbamateChEBI
CarbamidsaeureChEBI
AminoformateGenerator
Carbamate ionHMDB
Chlorphenesin carbamateHMDB
MaolateHMDB
Calcium carbamateHMDB
Carbamic acid, potassium saltHMDB
Carbamic acid, sodium saltHMDB
Sodium carbamateHMDB
Ammonium carbamateHMDB
Carbamic acid, ammonia saltHMDB
Carbamic acid, calcium saltHMDB
Potassium carbamateHMDB
Chemical FormulaCH3NO2
Average Mass61.0400 Da
Monoisotopic Mass61.01638 Da
IUPAC Namecarbamic acid
Traditional Namecarbamic acid
CAS Registry NumberNot Available
SMILES
NC(O)=O
InChI Identifier
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
InChI KeyKXDHJXZQYSOELW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives  
Alternative Parents
Substituents
  • Carbonic acid derivative
    • 

  • Carbamic acid derivative
    • 

  • Carbamic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.1ALOGPS
logP-0.56ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.32 m³·mol⁻¹ChemAxon
Polarizability4.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003551  
DrugBank IDDB04261  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030713  
KNApSAcK IDNot Available
Chemspider ID271  
KEGG Compound IDC01563  
BioCyc IDCARBAMATE  
BiGG IDNot Available
Wikipedia LinkCarbamic_acid  
METLIN ID6950  
PubChem Compound277  
PDB IDNot Available
ChEBI ID28616  
Good Scents IDNot Available
References
General References
  1. Rendon von Osten J, Epomex C, Tinoco-Ojanguren R, Soares AM, Guilhermino L: Effect of pesticide exposure on acetylcholinesterase activity in subsistence farmers from Campeche, Mexico. Arch Environ Health. 2004 Aug;59(8):418-25. doi: 10.3200/AEOH.59.8.418-425. [PubMed:16268118  ] 
  2. Schaefer WH: Reaction of primary and secondary amines to form carbamic acid glucuronides. Curr Drug Metab. 2006 Dec;7(8):873-81. doi: 10.2174/138920006779010629. [PubMed:17168688  ]