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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
PropertyValueSource
logP-2.4ALOGPS
logP-2.2ChemAxon
logS0.06ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)10.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.74 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.08430932474
DeepCCS[M-H]-123.69330932474
DeepCCS[M-2H]-160.57730932474
DeepCCS[M+Na]+135.67730932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.0347 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid526.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid296.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid68.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid177.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid56.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid268.4 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 Acid249.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)688.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid599.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid51.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid657.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate664.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA447.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water323.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IcofungipenNC1CC(=C)CC1C(O)=O2200.8Standard polar33892256
IcofungipenNC1CC(=C)CC1C(O)=O1266.3Standard non polar33892256
IcofungipenNC1CC(=C)CC1C(O)=O1389.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Icofungipen,2TMS,isomer #1C=C1CC(N[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C11472.2Semi standard non polar33892256
Icofungipen,2TMS,isomer #1C=C1CC(N[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C11469.6Standard non polar33892256
Icofungipen,2TMS,isomer #1C=C1CC(N[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C11629.6Standard polar33892256
Icofungipen,2TMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)C11622.2Semi standard non polar33892256
Icofungipen,2TMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)C11540.5Standard non polar33892256
Icofungipen,2TMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)C11911.3Standard polar33892256
Icofungipen,3TMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)C11655.2Semi standard non polar33892256
Icofungipen,3TMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)C11605.2Standard non polar33892256
Icofungipen,3TMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)C11684.4Standard polar33892256
Icofungipen,2TBDMS,isomer #1C=C1CC(N[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C11901.4Semi standard non polar33892256
Icofungipen,2TBDMS,isomer #1C=C1CC(N[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C11896.4Standard non polar33892256
Icofungipen,2TBDMS,isomer #1C=C1CC(N[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C11934.2Standard polar33892256
Icofungipen,2TBDMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12052.5Semi standard non polar33892256
Icofungipen,2TBDMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C11984.6Standard non polar33892256
Icofungipen,2TBDMS,isomer #2C=C1CC(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12102.4Standard polar33892256
Icofungipen,3TBDMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12307.4Semi standard non polar33892256
Icofungipen,3TBDMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12227.8Standard non polar33892256
Icofungipen,3TBDMS,isomer #1C=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12059.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-b8951024b18b0ae8be432021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Icofungipen GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 10V, Positive-QTOFsplash10-004m-9500000000-5f568a032421bb4b41cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 20V, Positive-QTOFsplash10-004i-9200000000-2b043f12b8133972505f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 40V, Positive-QTOFsplash10-004i-9000000000-12a9ea087f7e43c58a052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 10V, Negative-QTOFsplash10-0006-1900000000-1e23c837648e98085dab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 20V, Negative-QTOFsplash10-0006-9700000000-79352cbb75689266dc292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icofungipen 40V, Negative-QTOFsplash10-00mo-9100000000-e446d01ec52e0d60ad452021-10-12Wishart LabView Spectrum
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 ]