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Showing metabocard for Artemisiatriene (HMDB0041574)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:16:02 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041574
Secondary Accession Numbers
  • HMDB41574
Metabolite Identification
Common NameArtemisiatriene
DescriptionArtemisiatriene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on Artemisiatriene.
Structure
Data?1563863678
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041574 (Artemisiatriene)

      
  Mrv1652309121723582D          

 10  9  0  0  0  0            999 V2000
   -2.6563    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0041574 (Artemisiatriene)

HMDB0041574
     RDKit          3D
Artemisiatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.3722   -0.7337    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.5872    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -1.4201    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.5562    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.5083   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.0655   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    0.9058    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.2214   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.2017    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    2.4350   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.8280    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.0734    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -2.3992   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.2739    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.5990    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9138    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.1666   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -3.1726   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.0967   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.1329   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.6985    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    4.1426   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    3.0897    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.6872   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.4301   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.3024   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0041574 (Artemisiatriene)

      
  Mrv1652309121723582D          

 10  9  0  0  0  0            999 V2000
   -2.6563    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041574

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)\C=C\C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+

> <INCHI_KEY>
BYLJEQIUXOYKOB-BQYQJAHWSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.541750595645297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2,5,5-trimethylhepta-1,3,6-triene

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.436236416333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.51970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,5,5-trimethylhepta-1,3,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041574 (Artemisiatriene)

HMDB0041574
     RDKit          3D
Artemisiatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.3722   -0.7337    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.5872    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -1.4201    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.5562    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.5083   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.0655   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    0.9058    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.2214   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.2017    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    2.4350   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -0.8280    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.0734    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -2.3992   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.2739    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.5990    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.9138    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.1666   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -3.1726   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.0967   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.1329   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.6985    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    4.1426   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    3.0897    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.6872   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.4301   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.3024   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0041574 (Artemisiatriene)

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0      -4.958   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.292   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.958   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.625   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.291   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.957   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.376   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.727  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.187  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.710   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6   10                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0041574 (Artemisiatriene)

COMPND    HMDB0041574
HETATM    1  C1  UNL     1       2.372  -0.734   0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.691  -1.587   0.247  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.229  -1.420   0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.359  -1.556   1.498  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.318  -2.508  -0.780  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.034  -0.065  -0.451  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.610   0.906   0.230  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.847   2.221  -0.364  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.419   3.202   0.296  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.412   2.435  -1.774  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.460  -0.828   1.107  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.839   0.073   1.469  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.194  -2.399  -0.249  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.452  -1.274   1.475  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.342  -2.599   1.856  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.198  -0.914   2.180  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.964  -3.167  -0.168  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.514  -3.173  -1.155  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.901  -2.097  -1.635  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.265   0.133  -1.471  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.907   0.699   1.249  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.565   4.143  -0.192  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.746   3.090   1.311  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.891   1.687  -2.449  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.702   3.430  -2.141  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.706   2.302  -1.779  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    5    6
CONECT    4   14   15   16
CONECT    5   17   18   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   10
CONECT    9   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0041574 (Artemisiatriene)

CC(=C)\C=C\C(C)(C)C=C
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INCHI for HMDB0041574 (Artemisiatriene)

InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-2,5,5-Trimethyl-1,3,6-heptatrieneHMDB
Artemesia trieneHMDB
Artemisia trieneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name(3E)-2,5,5-trimethylhepta-1,3,6-triene
Traditional Name(3E)-2,5,5-trimethylhepta-1,3,6-triene
CAS Registry Number18383-70-5
SMILES
CC(=C)\C=C\C(C)(C)C=C
InChI Identifier
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
InChI KeyBYLJEQIUXOYKOB-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility0.045 g/LALOGPS
logP4.22ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.52 m³·mol⁻¹ChemAxon
Polarizability17.54 ųChemAxon
Number of Rings0ChemAxon
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]+133.28231661259
DarkChem[M-H]-131.69731661259
DeepCCS[M+H]+135.6930932474
DeepCCS[M-H]-132.60630932474
DeepCCS[M-2H]-169.43130932474
DeepCCS[M+Na]+144.96930932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C1098.1Standard polar33892256
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C933.9Standard non polar33892256
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C913.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05xr-9400000000-d7eb42c0dbf55eccc0e62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene 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 - Artemisiatriene 10V, Positive-QTOFsplash10-000i-2900000000-f860a138fa42ac1ed41e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Positive-QTOFsplash10-00li-9600000000-bda8d2186463fb07d9ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Positive-QTOFsplash10-0api-9100000000-aaab8058d206471393d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Negative-QTOFsplash10-000i-0900000000-d4b07a1d8c06995cee592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Negative-QTOFsplash10-000i-0900000000-070183c64bdac2f83a1d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Negative-QTOFsplash10-014i-6900000000-bc5dfb26cf0edcf0e4d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Positive-QTOFsplash10-066r-9200000000-6bdb74d95a4cb4b0978b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Positive-QTOFsplash10-014i-9000000000-c65e3cbb6850d7f1450d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Positive-QTOFsplash10-00kf-9000000000-7cf493908d4852e6814f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Negative-QTOFsplash10-052r-0900000000-7237917e17b5a87116c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Negative-QTOFsplash10-000i-0900000000-17df618cd5770f6f5e6b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Negative-QTOFsplash10-014i-9400000000-9428c5c0297c305fa8dd2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB021565
KNApSAcK IDC00036768
Chemspider ID4478481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320377
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .