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Showing metabocard for Ibotenic acid (HMDB0253330)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:44:28 UTC
Update Date2021-09-26 23:06:28 UTC
HMDB IDHMDB0253330
Secondary Accession NumbersNone
Metabolite Identification
Common NameIbotenic acid
Description2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid 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). Based on a literature review very few articles have been published on 2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibotenic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibotenic acid 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 HMDB0253330 (Ibotenic acid)


  Mrv1533004241505512D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.3297   -0.8227    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
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3D MOL for HMDB0253330 (Ibotenic acid)

HMDB0253892
     RDKit          3D
L-Ibotenic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.8382    1.0154    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.1980    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.9649   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.0517   -1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.5024   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.2023   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.3898    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.2774   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.0025    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    1.2395   -1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.1709   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.7344   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    1.3387    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -0.8457    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.1169   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.2433    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.9020    0.3773 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  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
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0253330 (Ibotenic acid)


  Mrv1533004241505512D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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
   -0.3297   -0.8227    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253330

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C(O)=O)C1=CC(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
IRJCBFDCFXCWGO-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O4

> <MOLECULAR_WEIGHT>
158.113

> <EXACT_MASS>
158.032756681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.40268200616523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.885162757725457

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.5195620202004925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0035819493892553

> <JCHEM_PKA_STRONGEST_BASIC>
6.966316452814971

> <JCHEM_POLAR_SURFACE_AREA>
109.58000000000001

> <JCHEM_REFRACTIVITY>
33.9752

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibotenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253330 (Ibotenic acid)

HMDB0253892
     RDKit          3D
L-Ibotenic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.8382    1.0154    0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.1980    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.9649   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.0517   -1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.5024   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.2023   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.3898    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.2774   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.0025    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    1.2395   -1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.1709   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.7344   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    1.3387    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -0.8457    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.1169   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.2433    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.9020    0.3773 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  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
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0253330 (Ibotenic acid)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0      -0.274   4.390   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0253330 (Ibotenic acid)

COMPND    HMDB0253330
HETATM    1  N1  UNL     1      -1.470  -0.806   1.474  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.145   0.259   0.570  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.854   0.065  -0.719  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.592  -0.923  -0.859  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.665   1.009  -1.744  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.309   0.341   0.278  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.191  -0.665  -0.018  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.396  -0.058  -0.198  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.577  -0.737  -0.519  1.00  0.00           O  
HETATM   10  N2  UNL     1       2.222   1.260  -0.014  1.00  0.00           N  
HETATM   11  O4  UNL     1       0.976   1.469   0.268  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.468  -0.671   1.764  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.359  -1.754   1.035  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.499   1.210   1.046  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.993   1.969  -1.573  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.913  -1.720  -0.079  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.462  -0.247  -0.420  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    7   11
CONECT    7    8   16
CONECT    8    9   10   10
CONECT    9   17
CONECT   10   11
END
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SMILES for HMDB0253330 (Ibotenic acid)

NC(C(O)=O)C1=CC(O)=NO1
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INCHI for HMDB0253330 (Ibotenic acid)

InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetateGenerator
(+/-)-ibotenic acidChEMBL
(+/-)-ibotenateGenerator
IbotenateGenerator
Acid, ibotenicMeSH
Chemical FormulaC5H6N2O4
Average Molecular Weight158.113
Monoisotopic Molecular Weight158.032756681
IUPAC Name2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid
Traditional Nameibotenic acid
CAS Registry NumberNot Available
SMILES
NC(C(O)=O)C1=CC(O)=NO1
InChI Identifier
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
InChI KeyIRJCBFDCFXCWGO-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
  • Aralkylamine
  • Azole
  • Isoxazole
  • Heteroaromatic compound
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2.9ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)6.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.98 m³·mol⁻¹ChemAxon
Polarizability13.4 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]+131.62230932474
DeepCCS[M-H]-129.01530932474
DeepCCS[M-2H]-165.41730932474
DeepCCS[M+Na]+140.50630932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+129.732859911
AllCCS[M+NH4]+138.332859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-130.032859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ibotenic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO11717.5Semi standard non polar33892256
Ibotenic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO11590.0Standard non polar33892256
Ibotenic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO12755.1Standard polar33892256
Ibotenic acid,1TMS,isomer #2C[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C11685.7Semi standard non polar33892256
Ibotenic acid,1TMS,isomer #2C[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C11522.0Standard non polar33892256
Ibotenic acid,1TMS,isomer #2C[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C13074.9Standard polar33892256
Ibotenic acid,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO11839.3Semi standard non polar33892256
Ibotenic acid,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO11582.7Standard non polar33892256
Ibotenic acid,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO12890.6Standard polar33892256
Ibotenic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C)=NO11639.2Semi standard non polar33892256
Ibotenic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C)=NO11663.3Standard non polar33892256
Ibotenic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C)=NO12401.2Standard polar33892256
Ibotenic acid,2TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O)=NO11806.9Semi standard non polar33892256
Ibotenic acid,2TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O)=NO11678.6Standard non polar33892256
Ibotenic acid,2TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O)=NO12275.6Standard polar33892256
Ibotenic acid,2TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C)=NO11719.9Semi standard non polar33892256
Ibotenic acid,2TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C)=NO11634.2Standard non polar33892256
Ibotenic acid,2TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C)=NO12375.0Standard polar33892256
Ibotenic acid,2TMS,isomer #4C[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C1960.1Semi standard non polar33892256
Ibotenic acid,2TMS,isomer #4C[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C1767.7Standard non polar33892256
Ibotenic acid,2TMS,isomer #4C[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C2481.1Standard polar33892256
Ibotenic acid,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=NO11724.4Semi standard non polar33892256
Ibotenic acid,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=NO11710.4Standard non polar33892256
Ibotenic acid,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=NO12044.8Standard polar33892256
Ibotenic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C)[Si](C)(C)C1900.0Semi standard non polar33892256
Ibotenic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C)[Si](C)(C)C1848.1Standard non polar33892256
Ibotenic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C)[Si](C)(C)C2141.5Standard polar33892256
Ibotenic acid,3TMS,isomer #3C[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C11871.3Semi standard non polar33892256
Ibotenic acid,3TMS,isomer #3C[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C11777.9Standard non polar33892256
Ibotenic acid,3TMS,isomer #3C[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12165.0Standard polar33892256
Ibotenic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=NO1)N([Si](C)(C)C)[Si](C)(C)C1880.8Semi standard non polar33892256
Ibotenic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=NO1)N([Si](C)(C)C)[Si](C)(C)C1844.6Standard non polar33892256
Ibotenic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=NO1)N([Si](C)(C)C)[Si](C)(C)C1971.7Standard polar33892256
Ibotenic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO11967.3Semi standard non polar33892256
Ibotenic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO11801.3Standard non polar33892256
Ibotenic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O)=NO12770.3Standard polar33892256
Ibotenic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C11914.3Semi standard non polar33892256
Ibotenic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C11740.2Standard non polar33892256
Ibotenic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NOC(C(N)C(=O)O)=C13100.7Standard polar33892256
Ibotenic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO12069.7Semi standard non polar33892256
Ibotenic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO11793.2Standard non polar33892256
Ibotenic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O)=NO12843.1Standard polar33892256
Ibotenic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12110.7Semi standard non polar33892256
Ibotenic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12071.8Standard non polar33892256
Ibotenic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12502.5Standard polar33892256
Ibotenic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O)=NO12262.7Semi standard non polar33892256
Ibotenic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O)=NO12082.4Standard non polar33892256
Ibotenic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O)=NO12414.5Standard polar33892256
Ibotenic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12205.3Semi standard non polar33892256
Ibotenic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12044.1Standard non polar33892256
Ibotenic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12487.3Standard polar33892256
Ibotenic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C(C)(C)C2392.8Semi standard non polar33892256
Ibotenic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C(C)(C)C2143.3Standard non polar33892256
Ibotenic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1=CC(O)=NO1)[Si](C)(C)C(C)(C)C2515.5Standard polar33892256
Ibotenic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12371.2Semi standard non polar33892256
Ibotenic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12314.4Standard non polar33892256
Ibotenic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=NO12402.1Standard polar33892256
Ibotenic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2531.6Semi standard non polar33892256
Ibotenic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2431.9Standard non polar33892256
Ibotenic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2445.6Standard polar33892256
Ibotenic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12520.2Semi standard non polar33892256
Ibotenic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12378.1Standard non polar33892256
Ibotenic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NOC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12445.0Standard polar33892256
Ibotenic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2681.9Semi standard non polar33892256
Ibotenic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2612.5Standard non polar33892256
Ibotenic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=NO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2430.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ibotenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-154d9c934b1fcfc59ea52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibotenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibotenic 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 - Ibotenic acid 10V, Negative-QTOFsplash10-0a4i-2900000000-2fa11a28130d63bfa6a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibotenic acid 20V, Negative-QTOFsplash10-052f-9200000000-e40e2a21b5e03b8556e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibotenic acid 40V, Negative-QTOFsplash10-0k96-9000000000-a06a3fd0a2585ee8c3942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibotenic acid 10V, Positive-QTOFsplash10-0229-6900000000-6f67d14f55da682131342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibotenic acid 20V, Positive-QTOFsplash10-03di-7900000000-55f60f015d2a30ac73a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibotenic acid 40V, Positive-QTOFsplash10-1003-9000000000-ac04fb7375d85137253d2021-10-12Wishart 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 IDC00002345
Chemspider ID1196
KEGG Compound IDC10600
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1233
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1700111
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 ]