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Showing metabocard for Tricholomic acid (HMDB0030412)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:38 UTC
Update Date2022-03-07 02:52:32 UTC
HMDB IDHMDB0030412
Secondary Accession Numbers
  • HMDB30412
Metabolite Identification
Common NameTricholomic acid
DescriptionTricholomic acid, also known as tricholomate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Tricholomic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make tricholomic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricholomic acid.
Structure
Data?1563861981
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030412 (Tricholomic acid)


  Mrv0541 02241217212D          

 11 11  0  0  0  0            999 V2000
   -1.3607    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030412 (Tricholomic acid)

HMDB0030412
     RDKit          3D
Tricholomic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.2115   -2.0769    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.7164    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.1914    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -0.2884   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.5467    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.2899   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.1260    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    1.0510    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.9914   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.3358    0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.0935    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.1016   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.5824   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.6460    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    2.0302    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -0.2769   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.3073    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.8881   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.7243    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0030412 (Tricholomic acid)


  Mrv0541 02241217212D          

 11 11  0  0  0  0            999 V2000
   -1.3607    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030412

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C1CC(=O)NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
NTHMUJMQOXQYBR-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O4

> <MOLECULAR_WEIGHT>
160.128

> <EXACT_MASS>
160.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.866669744666781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-4.027071544096645

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.491786689106846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6934855592877343

> <JCHEM_PKA_STRONGEST_BASIC>
9.114422071688555

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
32.303000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amino(3-oxo-1,2-oxazolidin-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030412 (Tricholomic acid)

HMDB0030412
     RDKit          3D
Tricholomic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.2115   -2.0769    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.7164    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.1914    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -0.2884   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.5467    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.2899   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.1260    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    1.0510    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.9914   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.3358    0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.0935    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.1016   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.5824   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.6460    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    2.0302    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -0.2769   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.3073    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.8881   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.7243    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0030412 (Tricholomic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.540   0.307   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0      -1.000   0.769   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.230  -0.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.000  -1.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.540  -1.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.772  -2.155   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.462   2.155   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.772   0.769   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.232   0.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308  -0.461   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.232  -1.847   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    7    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0030412 (Tricholomic acid)

COMPND    HMDB0030412
HETATM    1  N1  UNL     1      -1.211  -2.077   0.042  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.887  -0.716   0.369  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.011   0.191   0.021  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.045  -0.288  -0.482  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.944   1.547   0.238  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.386  -0.290  -0.361  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.734   1.126   0.043  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.225   1.051   0.039  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.050   1.991  -0.057  1.00  0.00           O  
HETATM   10  N2  UNL     1       2.517  -0.336   0.168  1.00  0.00           N  
HETATM   11  O4  UNL     1       1.427  -1.093   0.007  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.038  -2.102  -0.601  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.445  -2.582  -0.447  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.742  -0.646   1.464  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.481   2.030   0.942  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.217  -0.277  -1.452  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.452   1.307   1.122  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.337   1.888  -0.629  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.459  -0.724   0.363  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    6   14
CONECT    3    4    4    5
CONECT    5   15
CONECT    6    7   11   16
CONECT    7    8   17   18
CONECT    8    9    9   10
CONECT   10   11   19
END
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SMILES for HMDB0030412 (Tricholomic acid)

NC(C1CC(=O)NO1)C(O)=O
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INCHI for HMDB0030412 (Tricholomic acid)

InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
TricholomateGenerator
alpha-Amino-3-oxo-5-isoxazolidineacetic acidMeSH
alpha-Amino-3-oxo-5-isoxazolidineacetic acid, (r*,s*)-isomerMeSH
gamma-CycloglutamateMeSH
(2S)-amino[(5S)-3-Oxoisoxazolidin-5-yl]acetic acidHMDB
2-(3-oxo-5-Isoxazolidinyl)glycineHMDB
a-amino-3-oxo-5-Isoxazolidineacetic acid, 9ciHMDB
alpha-CycloglutamateMeSH, HMDB
amino-(3'-Hydroxy-4',5'-dihydroisoxazol-5'-yl)acetic acidMeSH, HMDB
2-Amino-2-(3-hydroxy-4,5-dihydro-1,2-oxazol-5-yl)acetateGenerator
Tricholomic acidMeSH
Chemical FormulaC5H8N2O4
Average Molecular Weight160.128
Monoisotopic Molecular Weight160.048406754
IUPAC Name2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid
Traditional Nameamino(3-oxo-1,2-oxazolidin-5-yl)acetic acid
CAS Registry Number2644-49-7
SMILES
NC(C1CC(=O)NO1)C(O)=O
InChI Identifier
InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)
InChI KeyNTHMUJMQOXQYBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Oxazolidinone
  • Isoxazolidine
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point207 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility272 g/LALOGPS
logP-3ALOGPS
logP-4ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area101.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.3 m³·mol⁻¹ChemAxon
Polarizability13.87 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
DarkChem[M+H]+133.8731661259
DarkChem[M-H]-128.98531661259
DeepCCS[M+H]+127.78630932474
DeepCCS[M-H]-124.05230932474
DeepCCS[M-2H]-161.39630932474
DeepCCS[M+Na]+136.52830932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-130.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tricholomic acidNC(C1CC(=O)NO1)C(O)=O2572.7Standard polar33892256
Tricholomic acidNC(C1CC(=O)NO1)C(O)=O1596.6Standard non polar33892256
Tricholomic acidNC(C1CC(=O)NO1)C(O)=O2254.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tricholomic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1CC(=O)NO11700.3Semi standard non polar33892256
Tricholomic acid,1TMS,isomer #2C[Si](C)(C)NC(C(=O)O)C1CC(=O)NO11746.9Semi standard non polar33892256
Tricholomic acid,1TMS,isomer #3C[Si](C)(C)N1OC(C(N)C(=O)O)CC1=O1816.6Semi standard non polar33892256
Tricholomic acid,2TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(=O)NO11805.5Semi standard non polar33892256
Tricholomic acid,2TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(=O)NO11787.5Standard non polar33892256
Tricholomic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C1CC(=O)N([Si](C)(C)C)O11759.0Semi standard non polar33892256
Tricholomic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C1CC(=O)N([Si](C)(C)C)O11747.5Standard non polar33892256
Tricholomic acid,2TMS,isomer #3C[Si](C)(C)N(C(C(=O)O)C1CC(=O)NO1)[Si](C)(C)C1888.4Semi standard non polar33892256
Tricholomic acid,2TMS,isomer #3C[Si](C)(C)N(C(C(=O)O)C1CC(=O)NO1)[Si](C)(C)C1873.0Standard non polar33892256
Tricholomic acid,2TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C1CC(=O)N([Si](C)(C)C)O11876.6Semi standard non polar33892256
Tricholomic acid,2TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C1CC(=O)N([Si](C)(C)C)O11783.6Standard non polar33892256
Tricholomic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(C1CC(=O)NO1)N([Si](C)(C)C)[Si](C)(C)C1910.6Semi standard non polar33892256
Tricholomic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(C1CC(=O)NO1)N([Si](C)(C)C)[Si](C)(C)C1896.0Standard non polar33892256
Tricholomic acid,3TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(=O)N([Si](C)(C)C)O11887.3Semi standard non polar33892256
Tricholomic acid,3TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(=O)N([Si](C)(C)C)O11862.7Standard non polar33892256
Tricholomic acid,3TMS,isomer #3C[Si](C)(C)N1OC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC1=O1937.4Semi standard non polar33892256
Tricholomic acid,3TMS,isomer #3C[Si](C)(C)N1OC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC1=O1929.5Standard non polar33892256
Tricholomic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1CC(=O)N([Si](C)(C)C)O1)N([Si](C)(C)C)[Si](C)(C)C1992.9Semi standard non polar33892256
Tricholomic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1CC(=O)N([Si](C)(C)C)O1)N([Si](C)(C)C)[Si](C)(C)C1980.7Standard non polar33892256
Tricholomic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(=O)NO11945.6Semi standard non polar33892256
Tricholomic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(=O)NO11991.5Semi standard non polar33892256
Tricholomic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1OC(C(N)C(=O)O)CC1=O1997.4Semi standard non polar33892256
Tricholomic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)NO12252.8Semi standard non polar33892256
Tricholomic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)NO12221.5Standard non polar33892256
Tricholomic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12201.0Semi standard non polar33892256
Tricholomic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12221.1Standard non polar33892256
Tricholomic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1CC(=O)NO1)[Si](C)(C)C(C)(C)C2298.3Semi standard non polar33892256
Tricholomic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1CC(=O)NO1)[Si](C)(C)C(C)(C)C2292.6Standard non polar33892256
Tricholomic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12271.6Semi standard non polar33892256
Tricholomic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12224.2Standard non polar33892256
Tricholomic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(=O)NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2532.1Semi standard non polar33892256
Tricholomic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(=O)NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.2Standard non polar33892256
Tricholomic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12496.3Semi standard non polar33892256
Tricholomic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)N([Si](C)(C)C(C)(C)C)O12496.5Standard non polar33892256
Tricholomic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1OC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1=O2537.5Semi standard non polar33892256
Tricholomic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1OC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1=O2555.6Standard non polar33892256
Tricholomic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(=O)N([Si](C)(C)C(C)(C)C)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2761.2Semi standard non polar33892256
Tricholomic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(=O)N([Si](C)(C)C(C)(C)C)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2777.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tricholomic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-2ae3d33bd3ac151325342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricholomic acid GC-MS (1 TMS) - 70eV, Positivesplash10-014i-5900000000-ca909240062aa058b3432017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricholomic acid 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 - Tricholomic acid 10V, Positive-QTOFsplash10-01ox-3900000000-2fdbdc09190e2cf9c5a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 20V, Positive-QTOFsplash10-014i-5900000000-3d0d338cd1012094f63e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 40V, Positive-QTOFsplash10-056r-9000000000-bce89ee41b291071c29a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 10V, Negative-QTOFsplash10-0a4i-3900000000-fbf04f7cc4552e29f6162015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 20V, Negative-QTOFsplash10-001r-9300000000-965212c5cb22527a1b2e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 40V, Negative-QTOFsplash10-0006-9000000000-e83ae7ca4d6a8acf12aa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 10V, Negative-QTOFsplash10-0pb9-2900000000-44c6b3bf8d78352efcec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 20V, Negative-QTOFsplash10-052f-9100000000-a1365ee6fa433766a2462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 40V, Negative-QTOFsplash10-0016-9000000000-2f765aae3dc736509ad52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 10V, Positive-QTOFsplash10-014i-2900000000-24fa730ca065fbdf614b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 20V, Positive-QTOFsplash10-014j-9800000000-6e5f27be11e012f958382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricholomic acid 40V, Positive-QTOFsplash10-0aba-9000000000-678251846addb4cd4cb62021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB002274
KNApSAcK IDC00001395
Chemspider ID133122
KEGG Compound IDC08298
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTricholomic acid
METLIN IDNot Available
PubChem Compound151031
PDB IDNot Available
ChEBI ID529821
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .