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Showing metabocard for Coixinden A (HMDB0040938)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:33:04 UTC
Update Date2023-02-21 17:28:30 UTC
HMDB IDHMDB0040938
Secondary Accession Numbers
  • HMDB40938
Metabolite Identification
Common NameCoixinden A
DescriptionCoixinden A belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Coixinden A has been detected, but not quantified in, several different foods, such as red tea, green tea, arabica coffees (Coffea arabica), herbal tea, and alcoholic beverages. This could make coixinden a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coixinden A.
Structure
Data?1677000510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040938 (Coixinden A)


  Mrv0541 05061312152D          

 14 15  0  0  0  0            999 V2000
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040938 (Coixinden A)

HMDB0040938
     RDKit          3D
Coixinden A
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9061   -0.3538    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.3092    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.3065    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.3910   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.3507   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.4064   -3.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.2339   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    0.1527   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.0453   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.0167    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.0914    1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.1698    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.0985    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    0.2064   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -1.4393    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.1132    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.3762    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.4750   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.1716   -2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.0194   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   -0.3641    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.0174    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    0.7672    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.0782    1.9716 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  3  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0040938 (Coixinden A)


  Mrv0541 05061312152D          

 14 15  0  0  0  0            999 V2000
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040938

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)C2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3

> <INCHI_KEY>
XYQHDIQOTJVFDF-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.1953

> <EXACT_MASS>
190.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.556155919706363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethoxy-1H-inden-1-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.118688717666666

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.52678008231683

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535625968335477

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
53.92570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethoxyinden-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040938 (Coixinden A)

HMDB0040938
     RDKit          3D
Coixinden A
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9061   -0.3538    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.3092    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.3065    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.3910   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.3507   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.4064   -3.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.2339   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    0.1527   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.0453   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.0167    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.0914    1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.1698    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.0985    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    0.2064   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -1.4393    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.1132    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.3762    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.4750   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.1716   -2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.0194   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078   -0.3641    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.0174    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    0.7672    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.0782    1.9716 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  3  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0040938 (Coixinden A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   11                                                       
CONECT    7    3    5   13                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8   12                                                  
CONECT   11    6    9   14                                                  
CONECT   12   10                                                            
CONECT   13    1    7                                                       
CONECT   14    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0040938 (Coixinden A)

COMPND    HMDB0040938
HETATM    1  C1  UNL     1       3.906  -0.354   1.296  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.636   0.309   1.289  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.958   0.306   0.062  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.525   0.391  -1.123  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.446   0.351  -2.108  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.575   0.406  -3.358  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.195   0.234  -1.367  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.133   0.153  -1.731  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.141   0.045  -0.779  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.841   0.017   0.566  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.843  -0.091   1.549  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.180  -0.170   1.093  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.511   0.098   0.918  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.510   0.206  -0.024  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.779  -1.439   1.015  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.613   0.113   0.581  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.322  -0.376   2.329  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.592   0.475  -1.334  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.413   0.172  -2.777  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.189  -0.019  -1.050  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.808  -0.364   2.006  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.255  -1.017   0.389  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.499   0.767   0.586  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.246   0.078   1.972  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6    7
CONECT    7    8    8   14
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   21   22   23
CONECT   13   14   14   24
END
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SMILES for HMDB0040938 (Coixinden A)

COC1=CC(=O)C2=C1C=C(OC)C=C2
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INCHI for HMDB0040938 (Coixinden A)

InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dimethoxy-1H-inden-1-oneHMDB
Chemical FormulaC11H10O3
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
IUPAC Name3,5-dimethoxy-1H-inden-1-one
Traditional Name3,5-dimethoxyinden-1-one
CAS Registry Number149665-18-9
SMILES
COC1=CC(=O)C2=C1C=C(OC)C=C2
InChI Identifier
InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3
InChI KeyXYQHDIQOTJVFDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndenes and isoindenes
Sub ClassNot Available
Direct ParentIndenes and isoindenes
Alternative Parents
Substituents
  • Indene
  • Aryl ketone
  • Anisole
  • Alkyl aryl ether
  • Vinylogous ester
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point183 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2185 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP1.86ALOGPS
logP1.12ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.53ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.93 m³·mol⁻¹ChemAxon
Polarizability19.56 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
DarkChem[M+H]+142.32531661259
DarkChem[M-H]-140.68331661259
DeepCCS[M+H]+142.16130932474
DeepCCS[M-H]-139.71130932474
DeepCCS[M-2H]-174.82630932474
DeepCCS[M+Na]+150.39530932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-142.732859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Coixinden ACOC1=CC(=O)C2=C1C=C(OC)C=C22629.2Standard polar33892256
Coixinden ACOC1=CC(=O)C2=C1C=C(OC)C=C21649.5Standard non polar33892256
Coixinden ACOC1=CC(=O)C2=C1C=C(OC)C=C21812.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Coixinden A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0900000000-ebf967bf4b34fc7ae16a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coixinden A 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 - Coixinden A 10V, Positive-QTOFsplash10-0006-0900000000-f30a9682d993e367223a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 20V, Positive-QTOFsplash10-052f-0900000000-c1c041f8d590d68d255d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 40V, Positive-QTOFsplash10-0a4i-4900000000-9a9922ee8274f096f09c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 10V, Negative-QTOFsplash10-000i-0900000000-7ae71d9a3412290faeee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 20V, Negative-QTOFsplash10-000i-0900000000-72850d94ebb921c2ec9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 40V, Negative-QTOFsplash10-0a4i-3900000000-1c41979fb1ce1f284b972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 10V, Positive-QTOFsplash10-0006-0900000000-7188fe6f113723eeef7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 20V, Positive-QTOFsplash10-0006-0900000000-40861d0a463a5a7faa412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 40V, Positive-QTOFsplash10-0a4i-2900000000-b07f51a123d1bf5719022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 10V, Negative-QTOFsplash10-000i-0900000000-45febdcae9d40957ea032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 20V, Negative-QTOFsplash10-000i-0900000000-c9d839448cfe1bf400f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coixinden A 40V, Negative-QTOFsplash10-0a6r-0900000000-721ee78f0d0169e333712021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB020780
KNApSAcK IDC00054621
Chemspider ID8020957
KEGG Compound IDC17916
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9845243
PDB IDNot Available
ChEBI ID81379
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887901
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.. .