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Showing metabocard for FIC (HMDB0303392)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:33:03 UTC
Update Date2021-09-24 01:33:03 UTC
HMDB IDHMDB0303392
Secondary Accession NumbersNone
Metabolite Identification
Common NameFIC
Description5-fluoro-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 5-fluoro-1H-indole-2-carboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303392 (FIC)


  Mrv0541 05041403562D          

 13 14  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303392 (FIC)

HMDB0303392
     RDKit          3D
FIC
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3807   -1.9879    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.8576    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.0616   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.5206    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.6973   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.6129   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.5231   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.1706   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.0387   -0.8973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.1023   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.9971    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -0.6610    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -1.3508    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.0326    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.5778   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    2.5170   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.4001   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -2.0072    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -2.3471    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
 12  6  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
M  END
Download

3D SDF for HMDB0303392 (FIC)


  Mrv0541 05041403562D          

 13 14  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303392

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=CC(F)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

> <INCHI_KEY>
WTXBRZCVLDTWLP-UHFFFAOYSA-N

> <FORMULA>
C9H6FNO2

> <MOLECULAR_WEIGHT>
179.1478

> <EXACT_MASS>
179.038256646

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.297934851297867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7922937769999998

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.636486285463352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6013714064254443

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
44.4946

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303392 (FIC)

HMDB0303392
     RDKit          3D
FIC
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3807   -1.9879    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.8576    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.0616   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.5206    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.6973   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.6129   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.5231   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.1706   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.0387   -0.8973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.1023   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.9971    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -0.6610    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -1.3508    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.0326    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.5778   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    2.5170   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.4001   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -2.0072    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -2.3471    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
 12  6  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
M  END
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PDB for HMDB0303392 (FIC)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    3    4    7                                                  
CONECT    6    1    3   10                                                  
CONECT    7    2    5   11                                                  
CONECT    8    4    9   11                                                  
CONECT    9    8   12   13                                                  
CONECT   10    6                                                            
CONECT   11    7    8                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0303392 (FIC)

COMPND    HMDB0303392
HETATM    1  O1  UNL     1       3.381  -1.988   0.617  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.018  -0.858   0.217  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.009   0.062  -0.089  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.606  -0.521   0.077  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.122   0.697  -0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.256   0.613  -0.348  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.258   1.523  -0.681  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.588   1.171  -0.579  1.00  0.00           C  
HETATM    9  F1  UNL     1      -3.590   2.039  -0.897  1.00  0.00           F  
HETATM   10  C7  UNL     1      -2.888  -0.102  -0.139  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.890  -0.997   0.189  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.550  -0.661   0.092  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.585  -1.351   0.351  1.00  0.00           N  
HETATM   14  H1  UNL     1       3.965   1.033   0.183  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.679   1.578  -0.654  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.985   2.517  -1.023  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.915  -0.400  -0.051  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.102  -2.007   0.538  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.657  -2.347   0.700  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7   12
CONECT    7    8   16
CONECT    8    9   10   10
CONECT   10   11   17
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   19
END
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SMILES for HMDB0303392 (FIC)

OC(=O)C1=CC2=CC(F)=CC=C2N1
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INCHI for HMDB0303392 (FIC)

InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Fluoro-1H-indole-2-carboxylateGenerator
Chemical FormulaC9H6FNO2
Average Molecular Weight179.1478
Monoisotopic Molecular Weight179.038256646
IUPAC Name5-fluoro-1H-indole-2-carboxylic acid
Traditional Name5-fluoro-1H-indole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=CC(F)=CC=C2N1
InChI Identifier
InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChI KeyWTXBRZCVLDTWLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
  • Indole
  • Pyrrole-2-carboxylic acid
  • Pyrrole-2-carboxylic acid or derivatives
  • Aryl halide
  • Benzenoid
  • Substituted pyrrole
  • Aryl fluoride
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organofluoride
  • Organohalogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.19ALOGPS
logP1.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.70632859911
AllCCS[M+H-H2O]+132.21932859911
AllCCS[M+Na]+142.09332859911
AllCCS[M+NH4]+140.88732859911
AllCCS[M-H]-133.33532859911
AllCCS[M+Na-2H]-133.54232859911
AllCCS[M+HCOO]-133.8532859911
DeepCCS[M+H]+129.28730932474
DeepCCS[M-H]-125.7930932474
DeepCCS[M-2H]-162.90630932474
DeepCCS[M+Na]+138.44530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.2906 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1564.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid375.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid117.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid422.5 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 Acid458.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)97.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid958.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid347.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1092.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate423.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
FIC,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C1889.2Semi standard non polar33892256
FIC,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C1866.4Standard non polar33892256
FIC,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C1846.3Standard polar33892256
FIC,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C2274.3Semi standard non polar33892256
FIC,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C2286.4Standard non polar33892256
FIC,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C2152.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 10V, Positive-QTOFsplash10-001i-0900000000-4744f7966e635f3fc7782016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 20V, Positive-QTOFsplash10-001i-0900000000-11106949ce3ca1c5e83b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 40V, Positive-QTOFsplash10-03xr-0900000000-53ab7ade0fea655dd4f82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 10V, Negative-QTOFsplash10-004i-0900000000-bc309b5c19319946bfe82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 20V, Negative-QTOFsplash10-0059-0900000000-3f9c0d571c5f3e2716fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 40V, Negative-QTOFsplash10-03e9-0900000000-b516ed1b13722cc9f1902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 10V, Positive-QTOFsplash10-001i-0900000000-92c5de9669dca5074a002021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 20V, Positive-QTOFsplash10-03e9-0900000000-2545c9634d2ed592141a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 40V, Positive-QTOFsplash10-03e9-1900000000-f845ba09a7beb1a32c002021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 10V, Negative-QTOFsplash10-003r-0900000000-fc12d8d85809cbcb8a602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 20V, Negative-QTOFsplash10-001i-0900000000-6c456b2ab52a5242a6f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FIC 40V, Negative-QTOFsplash10-001i-0900000000-6c456b2ab52a5242a6f42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB012897
KNApSAcK IDNot Available
Chemspider ID1754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available