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Showing metabocard for Chamaviolin (HMDB0302735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:14:39 UTC
Update Date2021-09-23 20:14:39 UTC
HMDB IDHMDB0302735
Secondary Accession NumbersNone
Metabolite Identification
Common NameChamaviolin
DescriptionChamaviolin is a member of the class of compounds known as guaianes. Guaianes are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Chamaviolin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Chamaviolin can be found in german camomile, which makes chamaviolin a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302735 (Chamaviolin)


  Mrv0541 02241223322D          

 15 16  0  0  0  0            999 V2000
   -0.3453   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302735 (Chamaviolin)

HMDB0302735
     RDKit          3D
Chamaviolin
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7747    0.5762   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.7764    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.1316    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -1.1808    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.0710    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.7769    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.9137   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.5267   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.2288   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    1.1273   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.7338   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.1422   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    3.6311   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.7438   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.9291   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.2146   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    1.4998   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.3162    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.3503    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.8734    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.5562    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -3.1097    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -2.8296    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -2.9558   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -3.8633    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.9710   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.6952   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.8865   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    1.7852   -0.6529 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15  3  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 15 29  1  0
M  END
Download

3D SDF for HMDB0302735 (Chamaviolin)


  Mrv0541 02241223322D          

 15 16  0  0  0  0            999 V2000
   -0.3453   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302735

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC2=C(C=O)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3

> <INCHI_KEY>
XFHWXYVBANNUFH-UHFFFAOYSA-N

> <FORMULA>
C14H14O

> <MOLECULAR_WEIGHT>
198.2604

> <EXACT_MASS>
198.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.136079640298636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-4-methylazulene-1-carbaldehyde

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.1466363610000005

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.161108705829662

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.775600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-4-methylazulene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302735 (Chamaviolin)

HMDB0302735
     RDKit          3D
Chamaviolin
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7747    0.5762   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.7764    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.1316    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -1.1808    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.0710    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.7769    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.9137   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.5267   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.2288   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    1.1273   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.7338   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.1422   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    3.6311   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.7438   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.9291   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.2146   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    1.4998   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.3162    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.3503    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.8734    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.5562    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -3.1097    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -2.8296    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -2.9558   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -3.8633    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.9710   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.6952   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.8865   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    1.7852   -0.6529 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15  3  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 15 29  1  0
M  END
Download

PDB for HMDB0302735 (Chamaviolin)

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      -0.645  -0.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.645   1.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.110   1.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.019   0.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.110  -0.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.559  -1.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.059  -0.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.726   0.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.059   1.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.559   2.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.585  -2.314   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.553  -3.459   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.221   3.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.019  -2.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.456  -3.626   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   11                                                  
CONECT    6    1    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   13                                                  
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    7   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0302735 (Chamaviolin)

COMPND    HMDB0302735
HETATM    1  C1  UNL     1       3.775   0.576  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.735   0.776   0.948  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.430   0.132   0.566  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.223  -1.181   0.934  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.215  -2.071   0.543  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.043  -1.777   0.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.945  -2.914  -0.263  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.591  -0.527  -0.164  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.912  -0.229  -0.345  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.995   1.127  -0.532  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.751   1.734  -0.479  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.440   3.142  -0.621  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.300   3.631  -0.510  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.833   0.744  -0.251  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.541   0.929  -0.135  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.417  -0.215  -0.835  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.873   1.500  -0.760  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.763   0.316   0.321  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.106   0.350   1.907  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.605   1.873   1.073  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.959  -1.556   1.629  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.458  -3.110   0.631  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.924  -2.830   0.224  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.999  -2.956  -1.373  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.467  -3.863   0.094  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.710  -0.971  -0.332  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.910   1.695  -0.705  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.223   3.886  -0.842  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.942   1.785  -0.653  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4   15
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    7   23   24   25
CONECT    8    9    9   14
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   14
CONECT   12   13   13   28
CONECT   14   15   15
CONECT   15   29
END
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SMILES for HMDB0302735 (Chamaviolin)

CCC1=CC2=C(C=O)C=CC2=C(C)C=C1
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INCHI for HMDB0302735 (Chamaviolin)

InChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H14O
Average Molecular Weight198.2604
Monoisotopic Molecular Weight198.10446507
IUPAC Name7-ethyl-4-methylazulene-1-carbaldehyde
Traditional Name7-ethyl-4-methylazulene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CCC1=CC2=C(C=O)C=CC2=C(C)C=C1
InChI Identifier
InChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3
InChI KeyXFHWXYVBANNUFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGuaianes
Alternative Parents
Substituents
  • Guaiane sesquiterpenoid
  • Azulene
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.48ALOGPS
logP4.15ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.78 m³·mol⁻¹ChemAxon
Polarizability23.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+142.47332859911
AllCCS[M+H-H2O]+138.19732859911
AllCCS[M+Na]+147.60532859911
AllCCS[M+NH4]+146.45732859911
AllCCS[M-H]-147.74832859911
AllCCS[M+Na-2H]-147.77532859911
AllCCS[M+HCOO]-147.932859911
DeepCCS[M+H]+150.32630932474
DeepCCS[M-H]-147.96830932474
DeepCCS[M-2H]-181.32130932474
DeepCCS[M+Na]+156.41930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 10V, Positive-QTOFsplash10-0002-0900000000-5ace053813f1669881f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 20V, Positive-QTOFsplash10-0002-0900000000-970a3a48342b5c14b8242016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 40V, Positive-QTOFsplash10-0uyi-1900000000-8a9ad75ff4d4fb30fd112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 10V, Negative-QTOFsplash10-0002-0900000000-4be298f91de446e41c8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 20V, Negative-QTOFsplash10-0002-0900000000-f0f4b6320f042a469f7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 40V, Negative-QTOFsplash10-0fsj-1900000000-551311829c4377cd53302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 10V, Positive-QTOFsplash10-0002-0900000000-6efe00358acce40a349b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 20V, Positive-QTOFsplash10-0005-0900000000-c46c978a830f068db3612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 40V, Positive-QTOFsplash10-05oy-1900000000-212612506826c63126092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 10V, Negative-QTOFsplash10-0002-0900000000-831cca1bca08d98b2d732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 20V, Negative-QTOFsplash10-00kf-0900000000-c79bd7fd8846a4c07a252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chamaviolin 40V, Negative-QTOFsplash10-0udl-0900000000-9b534f598b9bfd1374c02021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005988
KNApSAcK IDNot Available
Chemspider ID136814
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available