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Showing metabocard for N-Carbamoylputrescine (HMDB0033458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:31 UTC
Update Date2023-02-21 17:23:20 UTC
HMDB IDHMDB0033458
Secondary Accession Numbers
  • HMDB33458
Metabolite Identification
Common NameN-Carbamoylputrescine
DescriptionN-Carbamoylputrescine belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). N-Carbamoylputrescine exists in all living organisms, ranging from bacteria to humans. N-Carbamoylputrescine has been detected, but not quantified in, several different foods, such as american cranberries (Vaccinium macrocarpon), common beans (Phaseolus vulgaris), sea-buckthornberries (Hippophae rhamnoides), horseradish trees (Moringa oleifera), and celery stalks (Apium graveolens var. dulce). This could make N-carbamoylputrescine a potential biomarker for the consumption of these foods. N-Carbamoylputrescine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on N-Carbamoylputrescine.
Structure
Data?1677000200
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033458 (N-Carbamoylputrescine)


  Mrv1652305142023402D          

  9  8  0  0  0  0            999 V2000
 9991.1554 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4411 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8691 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5842 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0122 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9992.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2993 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0124 9991.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033458 (N-Carbamoylputrescine)

HMDB0033458
     RDKit          3D
N-Carbamoylputrescine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.4531    1.2310   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0260    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.1173   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.8169   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.6002    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3144    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.8242   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1264   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.6081   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1316   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.8808    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.4009    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.1154    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.0792    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.2069   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.6926   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0228   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.4819    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.2734    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.9349    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.7317   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.7256    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0033458 (N-Carbamoylputrescine)


  Mrv1652305142023402D          

  9  8  0  0  0  0            999 V2000
 9991.1554 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4411 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8691 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5842 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0122 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9992.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2993 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0124 9991.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033458

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

> <INCHI_KEY>
YANFYYGANIYHGI-UHFFFAOYSA-N

> <FORMULA>
C5H13N3O

> <MOLECULAR_WEIGHT>
131.1762

> <EXACT_MASS>
131.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58631156865809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)urea

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.3598191946666665

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.847533757470934

> <JCHEM_PKA_STRONGEST_BASIC>
9.904072076833382

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoylputrescine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033458 (N-Carbamoylputrescine)

HMDB0033458
     RDKit          3D
N-Carbamoylputrescine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.4531    1.2310   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0260    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.1173   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.8169   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.6002    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3144    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.8242   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1264   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.6081   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1316   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.8808    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.4009    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.1154    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.0792    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.2069   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.6926   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0228   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.4819    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.2734    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.9349    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.7317   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.7256    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0033458 (N-Carbamoylputrescine)

HEADER    PROTEIN                                 14-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-20         0                                  
HETATM    1  C   UNK     0    8650.1578650.465   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8648.8238649.697   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8651.4898649.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8647.4898650.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8652.8248650.465   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8646.1568649.697   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    8647.4898652.005   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8654.1598649.697   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8655.4908650.465   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033458 (N-Carbamoylputrescine)

COMPND    HMDB0033458
HETATM    1  N1  UNL     1      -2.453   1.231  -0.381  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.507  -0.026   0.313  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.747  -1.117  -0.367  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.282  -0.817  -0.525  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.405  -0.600   0.805  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.810  -0.314   0.670  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.256   0.824  -0.055  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.637   1.126  -0.204  1.00  0.00           N  
HETATM    9  O1  UNL     1       1.442   1.608  -0.594  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.316   1.132  -1.416  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.761   1.881   0.049  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.565  -0.401   0.419  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.085   0.115   1.324  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.906  -2.079   0.161  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.174  -1.207  -1.407  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.234  -1.693  -0.993  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.135   0.023  -1.208  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.306  -1.482   1.469  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.060   0.273   1.322  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.555  -0.935   1.100  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.992   1.732  -0.948  1.00  0.00           H  
HETATM   22  H13 UNL     1       4.354   0.726   0.466  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21   22
END
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SMILES for HMDB0033458 (N-Carbamoylputrescine)

NCCCCNC(N)=O
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INCHI for HMDB0033458 (N-Carbamoylputrescine)

InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4-Aminobutyl)-ureaHMDB
1-(4-Aminobutyl)ureaHMDB
(4-Aminobutyl)ureaHMDB
1-Amino-4-ureidobutaneHMDB
N-(4-Aminobutyl)ureaHMDB
N-CarbamoylputrescineHMDB
N-CarbamylputrescineHMDB
Chemical FormulaC5H13N3O
Average Molecular Weight131.1762
Monoisotopic Molecular Weight131.105862053
IUPAC Name(4-aminobutyl)urea
Traditional NameN-carbamoylputrescine
CAS Registry Number6851-51-0
SMILES
NCCCCNC(N)=O
InChI Identifier
InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
InChI KeyYANFYYGANIYHGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentIsoureas
Alternative Parents
Substituents
  • Isourea
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility37780 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP-1.2ALOGPS
logP-1.4ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)15.85ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.5 m³·mol⁻¹ChemAxon
Polarizability14.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.25831661259
DarkChem[M-H]-125.02531661259
DeepCCS[M+H]+134.75730932474
DeepCCS[M-H]-132.83530932474
DeepCCS[M-2H]-168.29530932474
DeepCCS[M+Na]+142.66930932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-134.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.21 minutes32390414
Predicted by Siyang on May 30, 20228.353 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid422.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid332.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid273.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid46.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid259.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid232.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)988.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid536.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid537.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate991.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA704.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water340.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-CarbamoylputrescineNCCCCNC(N)=O2341.9Standard polar33892256
N-CarbamoylputrescineNCCCCNC(N)=O1364.5Standard non polar33892256
N-CarbamoylputrescineNCCCCNC(N)=O1532.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Carbamoylputrescine,1TMS,isomer #1C[Si](C)(C)NCCCCNC(N)=O1709.4Semi standard non polar33892256
N-Carbamoylputrescine,1TMS,isomer #1C[Si](C)(C)NCCCCNC(N)=O1529.2Standard non polar33892256
N-Carbamoylputrescine,1TMS,isomer #2C[Si](C)(C)NC(=O)NCCCCN1684.1Semi standard non polar33892256
N-Carbamoylputrescine,1TMS,isomer #2C[Si](C)(C)NC(=O)NCCCCN1460.8Standard non polar33892256
N-Carbamoylputrescine,1TMS,isomer #3C[Si](C)(C)N(CCCCN)C(N)=O1598.0Semi standard non polar33892256
N-Carbamoylputrescine,1TMS,isomer #3C[Si](C)(C)N(CCCCN)C(N)=O1512.2Standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #1C[Si](C)(C)NCCCCNC(=O)N[Si](C)(C)C1814.5Semi standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #1C[Si](C)(C)NCCCCNC(=O)N[Si](C)(C)C1617.1Standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #2C[Si](C)(C)N(CCCCNC(N)=O)[Si](C)(C)C1896.5Semi standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #2C[Si](C)(C)N(CCCCNC(N)=O)[Si](C)(C)C1714.3Standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #3C[Si](C)(C)NCCCCN(C(N)=O)[Si](C)(C)C1706.2Semi standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #3C[Si](C)(C)NCCCCN(C(N)=O)[Si](C)(C)C1712.2Standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #4C[Si](C)(C)N(C(=O)NCCCCN)[Si](C)(C)C1710.1Semi standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #4C[Si](C)(C)N(C(=O)NCCCCN)[Si](C)(C)C1677.1Standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #5C[Si](C)(C)NC(=O)N(CCCCN)[Si](C)(C)C1656.1Semi standard non polar33892256
N-Carbamoylputrescine,2TMS,isomer #5C[Si](C)(C)NC(=O)N(CCCCN)[Si](C)(C)C1656.9Standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #1C[Si](C)(C)NC(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C2012.3Semi standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #1C[Si](C)(C)NC(=O)NCCCCN([Si](C)(C)C)[Si](C)(C)C1719.2Standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #2C[Si](C)(C)NCCCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C1757.2Semi standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #2C[Si](C)(C)NCCCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C1789.9Standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #3C[Si](C)(C)NCCCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C1819.7Semi standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #3C[Si](C)(C)NCCCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C1795.3Standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #4C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(N)=O1875.2Semi standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #4C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(N)=O1874.8Standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #5C[Si](C)(C)N(CCCCN)C(=O)N([Si](C)(C)C)[Si](C)(C)C1707.9Semi standard non polar33892256
N-Carbamoylputrescine,3TMS,isomer #5C[Si](C)(C)N(CCCCN)C(=O)N([Si](C)(C)C)[Si](C)(C)C1807.7Standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #1C[Si](C)(C)N(CCCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2037.7Semi standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #1C[Si](C)(C)N(CCCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1891.5Standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #2C[Si](C)(C)NC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1974.4Semi standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #2C[Si](C)(C)NC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1865.7Standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #3C[Si](C)(C)NCCCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1814.8Semi standard non polar33892256
N-Carbamoylputrescine,4TMS,isomer #3C[Si](C)(C)NCCCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1941.0Standard non polar33892256
N-Carbamoylputrescine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2068.8Semi standard non polar33892256
N-Carbamoylputrescine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C2037.0Standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(N)=O1930.2Semi standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(N)=O1741.1Standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NCCCCN1869.8Semi standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NCCCCN1698.8Standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)C(N)=O1772.9Semi standard non polar33892256
N-Carbamoylputrescine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)C(N)=O1722.6Standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=O)N[Si](C)(C)C(C)(C)C2289.1Semi standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNC(=O)N[Si](C)(C)C(C)(C)C2010.3Standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNC(N)=O)[Si](C)(C)C(C)(C)C2314.0Semi standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNC(N)=O)[Si](C)(C)C(C)(C)C2102.9Standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(N)=O)[Si](C)(C)C(C)(C)C2155.3Semi standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(N)=O)[Si](C)(C)C(C)(C)C2111.1Standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NCCCCN)[Si](C)(C)C(C)(C)C2125.4Semi standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NCCCCN)[Si](C)(C)C(C)(C)C2077.5Standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(CCCCN)[Si](C)(C)C(C)(C)C2111.8Semi standard non polar33892256
N-Carbamoylputrescine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(CCCCN)[Si](C)(C)C(C)(C)C2057.3Standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2616.8Semi standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2307.5Standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.6Semi standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2327.5Standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2488.3Semi standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2350.0Standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O2525.0Semi standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O2414.3Standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCCN)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2373.6Semi standard non polar33892256
N-Carbamoylputrescine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCCN)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2364.0Standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2846.6Semi standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2625.1Standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2831.4Semi standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2597.5Standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2722.0Semi standard non polar33892256
N-Carbamoylputrescine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2636.7Standard non polar33892256
N-Carbamoylputrescine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3071.5Semi standard non polar33892256
N-Carbamoylputrescine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2876.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylputrescine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-9000000000-bde2972c7203cb07f22e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylputrescine GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9200000000-425f6473de87751affb42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylputrescine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Positive-QTOFsplash10-00li-9600000000-3ef7e338f6103246ca522015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Positive-QTOFsplash10-00dr-9100000000-d6edc6c7630b637421082015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Positive-QTOFsplash10-0abc-9000000000-f1e7862d7f09be449da72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Positive-QTOFsplash10-00li-9600000000-3ef7e338f6103246ca522015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Positive-QTOFsplash10-00dr-9100000000-d6edc6c7630b637421082015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Positive-QTOFsplash10-0abc-9000000000-f1e7862d7f09be449da72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Negative-QTOFsplash10-000i-9200000000-473aa1e500122ae6ea902015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Negative-QTOFsplash10-000i-9000000000-d78e42a95147fcc891642015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Negative-QTOFsplash10-0006-9000000000-ffbad1de02d4acc26eeb2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Negative-QTOFsplash10-000i-9200000000-473aa1e500122ae6ea902015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Negative-QTOFsplash10-000i-9000000000-d78e42a95147fcc891642015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Negative-QTOFsplash10-0006-9000000000-ffbad1de02d4acc26eeb2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Positive-QTOFsplash10-015i-6900000000-26403c67be77843d255a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Positive-QTOFsplash10-00di-9100000000-f36468e522b30efdffc62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Positive-QTOFsplash10-0a4i-9000000000-8bdafe110d4168f94ed72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 10V, Negative-QTOFsplash10-001i-5900000000-c5c7bb6537ffeb55e5b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 20V, Negative-QTOFsplash10-0006-9000000000-d2f25cc4d3453582dfa72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylputrescine 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011499
KNApSAcK IDC00001404
Chemspider ID488
KEGG Compound IDC00436
BioCyc IDCPD-597
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound502
PDB IDNot Available
ChEBI ID17902
Food Biomarker OntologyNot Available
VMH IDNCPTRC
MarkerDB IDNot Available
Good Scents IDrw1835801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .