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Showing metabocard for Icofungipen (HMDB0253367)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:47:04 UTC
Update Date2021-09-26 23:06:32 UTC
HMDB IDHMDB0253367
Secondary Accession NumbersNone
Metabolite Identification
Common NameIcofungipen
DescriptionIcofungipen belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Icofungipen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Icofungipen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Icofungipen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253367 (Icofungipen)

  Mrv1652309112113472D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0253367 (Icofungipen)

HMDB0253367
     RDKit          3D
Icofungipen
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2917   -1.3242   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.7206    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6391    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.1449    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.1918   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.0425   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.0790    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.7806    1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -1.1266    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.2489    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.3052   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.8447   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2784    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.4403    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.5919    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.7750   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    2.6083   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.0985   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.1686   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -2.1488   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -1.3427    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0253367 (Icofungipen)

  Mrv1652309112113472D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253367

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CC(=C)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)

> <INCHI_KEY>
RKOUGZGFAYMUIO-UHFFFAOYSA-N

> <FORMULA>
C7H11NO2

> <MOLECULAR_WEIGHT>
141.17

> <EXACT_MASS>
141.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.64778608813807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methylidenecyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.215799745663692

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063628537984902

> <JCHEM_PKA_STRONGEST_BASIC>
10.524992404444216

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
36.744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-methylidenecyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253367 (Icofungipen)

HMDB0253367
     RDKit          3D
Icofungipen
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2917   -1.3242   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.7206    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6391    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.1449    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.1918   -0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.0425   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.0790    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.7806    1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -1.1266    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.2489    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.3052   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.8447   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2784    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.4403    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.5919    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.7750   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    2.6083   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.0985   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.1686   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -2.1488   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -1.3427    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0253367 (Icofungipen)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.615  -1.536   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0253367 (Icofungipen)

COMPND    HMDB0253367
HETATM    1  C1  UNL     1      -2.292  -1.324  -0.610  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.315  -0.721   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.296   0.639   0.664  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.093   1.145   0.341  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.039   2.192  -0.685  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.892  -0.042  -0.136  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.245  -0.079   0.456  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.675   0.781   1.263  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.078  -1.127   0.093  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.068  -1.249   0.296  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.128  -2.305  -1.002  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.238  -0.845  -0.737  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.093   1.278   0.286  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.391   0.440   1.770  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.519   1.592   1.272  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.234   1.775  -1.624  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.930   2.608  -0.658  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.970  -0.098  -1.238  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.359  -1.169  -0.894  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.293  -2.149  -0.275  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.218  -1.343   1.389  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16   17
CONECT    6    7   10   18
CONECT    7    8    8    9
CONECT    9   19
CONECT   10   20   21
END
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SMILES for HMDB0253367 (Icofungipen)

NC1CC(=C)CC1C(O)=O
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INCHI for HMDB0253367 (Icofungipen)

InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H11NO2
Average Molecular Weight141.17
Monoisotopic Molecular Weight141.078978598
IUPAC Name2-amino-4-methylidenecyclopentane-1-carboxylic acid
Traditional Name2-amino-4-methylidenecyclopentane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC1CC(=C)CC1C(O)=O
InChI Identifier
InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)
InChI KeyRKOUGZGFAYMUIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9875776
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11701051
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]