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Showing metabocard for Teresantalal (HMDB0034921)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:59 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034921
Secondary Accession Numbers
  • HMDB34921
Metabolite Identification
Common NameTeresantalal
DescriptionTeresantalal belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Teresantalal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862636
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034921 (Teresantalal)


  Mrv0541 02241211412D          

 11 13  0  0  0  0            999 V2000
    0.1257    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.2723    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034921 (Teresantalal)

HMDB0034921
     RDKit          3D
Teresantalal
 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.8038   -0.8476    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.3580   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0446   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -1.7121   -1.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.1541   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.5899    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.7607    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.7402   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.4389   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -0.4426    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -1.7079    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.0513    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4797    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.5143   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.9740   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.5508   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.3617    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.6602    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.8615    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6317   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.0257   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    2.5463   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.1657   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.4698    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.5542    0.9591 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  9  5  1  0
 10  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0034921 (Teresantalal)


  Mrv0541 02241211412D          

 11 13  0  0  0  0            999 V2000
    0.1257    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.2723    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034921

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC(CC13)C2(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
LALMNAMACHKPDG-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.056490665002173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carbaldehyde

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.4745202579999996

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.109512387514918

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.6836

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034921 (Teresantalal)

HMDB0034921
     RDKit          3D
Teresantalal
 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.8038   -0.8476    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.3580   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0446   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -1.7121   -1.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.1541   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.5899    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.7607    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.7402   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.4389   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -0.4426    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -1.7079    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.0513    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4797    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.5143   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.9740   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.5508   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.3617    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.6602    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.8615    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6317   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.0257   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    2.5463   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.1657   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.4698    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.5542    0.9591 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  9  5  1  0
 10  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0034921 (Teresantalal)

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  C   UNK     0       0.235   1.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.016  -0.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.156  -1.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.329  -1.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.799   0.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.329   0.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.737  -0.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.469   1.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.156   0.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.486   1.290   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.737   0.508   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    4    6                                                  
CONECT    6    4    5    7    9                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    2    6    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   26    0
END
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3D PDB for HMDB0034921 (Teresantalal)

COMPND    HMDB0034921
HETATM    1  C1  UNL     1      -1.804  -0.848   0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.681  -0.358  -0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.625  -1.045  -1.598  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.577  -1.712  -1.964  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.762   1.154  -0.433  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.433   1.590   0.965  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.842   0.761   1.199  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.479   0.740  -0.120  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.572   1.439  -1.120  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.665  -0.443   0.414  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.390  -1.708   0.514  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.472  -0.051   0.919  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.460  -1.480   1.403  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.445  -1.514  -0.083  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.245  -0.974  -2.239  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.621   1.551  -0.897  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.207   1.362   1.696  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.142   2.660   0.933  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.361   0.861   2.144  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.536   0.632  -0.306  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.632   1.026  -2.125  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.743   2.546  -1.075  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.580  -2.166  -0.503  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.811  -2.470   1.072  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.371  -1.554   0.959  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    5   10
CONECT    3    4    4   15
CONECT    5    6    9   16
CONECT    6    7   17   18
CONECT    7    8   10   19
CONECT    8    9   10   20
CONECT    9   21   22
CONECT   10   11
CONECT   11   23   24   25
END
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SMILES for HMDB0034921 (Teresantalal)

CC12C3CC(CC13)C2(C)C=O
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INCHI for HMDB0034921 (Teresantalal)

InChI=1S/C10H14O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name2,3-dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carbaldehyde
Traditional Name2,3-dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carbaldehyde
CAS Registry Number59300-39-9
SMILES
CC12C3CC(CC13)C2(C)C=O
InChI Identifier
InChI=1S/C10H14O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h5-8H,3-4H2,1-2H3
InChI KeyLALMNAMACHKPDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility0.11 g/LALOGPS
logP2.4ALOGPS
logP1.47ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.68 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.16831661259
DarkChem[M-H]-127.80131661259
DeepCCS[M-2H]-171.55630932474
DeepCCS[M+Na]+147.01330932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TeresantalalCC12C3CC(CC13)C2(C)C=O1482.4Standard polar33892256
TeresantalalCC12C3CC(CC13)C2(C)C=O1088.9Standard non polar33892256
TeresantalalCC12C3CC(CC13)C2(C)C=O1106.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Teresantalal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-2900000000-16ffde99bbb4cf89c94c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teresantalal 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 - Teresantalal 10V, Positive-QTOFsplash10-0udi-0900000000-01a78184ed6bb03c016c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 20V, Positive-QTOFsplash10-0udi-0900000000-961714dce8c19b5d60b82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 40V, Positive-QTOFsplash10-05ur-0900000000-3b64b230febef810708f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 10V, Negative-QTOFsplash10-0002-0900000000-8facbeee2858a36938bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 20V, Negative-QTOFsplash10-0002-0900000000-52907878643d9f83cb712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 40V, Negative-QTOFsplash10-001j-0900000000-0ff15dc53b2f94db4dc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 10V, Positive-QTOFsplash10-0udi-0900000000-acc93b6b3a1fedd39a932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 20V, Positive-QTOFsplash10-00di-0900000000-69e192d0126a4c3b0f292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 40V, Positive-QTOFsplash10-0uk9-0900000000-23bc40891ce39e91608a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 20V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Teresantalal 40V, Negative-QTOFsplash10-0002-0900000000-cc7145823709400091602021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB013507
KNApSAcK IDC00011065
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85861298
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.