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Showing metabocard for Sequoyitol (HMDB0031449)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:20 UTC
Update Date2023-02-21 17:20:33 UTC
HMDB IDHMDB0031449
Secondary Accession Numbers
  • HMDB31449
Metabolite Identification
Common NameSequoyitol
DescriptionSequoyitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Sequoyitol has been detected, but not quantified in, ginkgo nuts (Ginkgo biloba) and soy beans (Glycine max). This could make sequoyitol a potential biomarker for the consumption of these foods. Sequoyitol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Sequoyitol.
Structure
Data?1677000033
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031449 (Sequoyitol)

 
  Mrv0541 02241221162D          

 13 13  0  0  1  0            999 V2000
   10.4313   -9.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0223   -8.6575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2563   -9.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0214  -10.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381   -7.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2088   -8.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -8.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6221  -10.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -7.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0380   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   -8.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6721   -7.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316  -10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  1  0  0  0
  7  9  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031449 (Sequoyitol)

HMDB0031449
     RDKit          3D
Sequoyitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8483   -0.4826   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.4259   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    0.0687    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0779   -0.9140    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1335   -0.5924    2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.1374    0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8548   -1.8847   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.1155   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8063   -0.2171   -1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    1.1246   -0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5639    0.7576   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    1.3758    0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0208    2.0072    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.5537   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.0761    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.8356   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.3021    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.9030    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.1072    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.7132    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -2.8435   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    0.6305    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.9752   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    2.0918   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    1.2328   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.9925   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    2.8551    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  4 18  1  1
  5 19  1  0
  6 20  1  1
  7 21  1  0
  8 22  1  1
  9 23  1  0
 10 24  1  6
 11 25  1  0
 12 26  1  6
 13 27  1  0
M  END
Download

3D SDF for HMDB0031449 (Sequoyitol)

 
  Mrv0541 02241221162D          

 13 13  0  0  1  0            999 V2000
   10.4313   -9.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0223   -8.6575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2563   -9.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0214  -10.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381   -7.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2088   -8.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -8.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6221  -10.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -7.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0380   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   -8.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6721   -7.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316  -10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  1  0  0  0
  7  9  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031449

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+

> <INCHI_KEY>
DSCFFEYYQKSRSV-GWJPIIGYSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.990246868718227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sequoyitol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031449 (Sequoyitol)

HMDB0031449
     RDKit          3D
Sequoyitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8483   -0.4826   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.4259   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    0.0687    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0779   -0.9140    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1335   -0.5924    2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.1374    0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8548   -1.8847   -0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.1155   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8063   -0.2171   -1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    1.1246   -0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5639    0.7576   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    1.3758    0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0208    2.0072    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.5537   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.0761    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.8356   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.3021    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.9030    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.1072    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.7132    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -2.8435   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    0.6305    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.9752   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    2.0918   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    1.2328   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.9925   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    2.8551    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  4 18  1  1
  5 19  1  0
  6 20  1  1
  7 21  1  0
  8 22  1  1
  9 23  1  0
 10 24  1  6
 11 25  1  0
 12 26  1  6
 13 27  1  0
M  END
Download

PDB for HMDB0031449 (Sequoyitol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.472 -17.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.708 -16.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.012 -17.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.707 -18.814   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.484 -14.822   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.190 -16.156   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.783 -16.180   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.695 -18.680   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.019 -14.842   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.738 -13.499   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.305 -16.190   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.788 -13.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.472 -20.150   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1   13                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    3                                                            
CONECT    9    5   12    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031449 (Sequoyitol)

COMPND    HMDB0031449
HETATM    1  C1  UNL     1       2.848  -0.483  -0.734  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.463  -0.426  -0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.980   0.069   0.462  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.078  -0.914   1.147  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.134  -0.592   2.466  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.203  -1.137   0.377  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.855  -1.885  -0.763  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.863   0.116  -0.074  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.806  -0.217  -1.056  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.931   1.125  -0.684  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.564   0.758  -1.969  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.280   1.376   0.155  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.021   2.007   1.349  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.214   0.554  -0.573  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.231  -1.076   0.121  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.177  -0.836  -1.714  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.821   0.302   1.149  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.616  -1.903   1.138  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.967  -0.107   2.650  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.914  -1.713   0.989  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.799  -2.843  -0.536  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.420   0.631   0.738  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.499  -0.975  -1.617  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.489   2.092  -0.759  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.247   1.233  -2.268  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.998   1.993  -0.417  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.490   2.855   1.165  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END
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SMILES for HMDB0031449 (Sequoyitol)

CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0031449 (Sequoyitol)

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1R,2S,3R,4R,5S,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentolChEBI
5-O-Methyl-myo-inositolChEBI
1D-5-O-Methyl-myo-inositolKegg
SequoyitolChEBI
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Namesequoyitol
CAS Registry Number523-92-2
SMILES
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+
InChI KeyDSCFFEYYQKSRSV-GWJPIIGYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point317.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.740 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility544 g/LALOGPS
logP-2.7ALOGPS
logP-3.1ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability17.99 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
DarkChem[M+H]+145.60931661259
DarkChem[M-H]-140.71631661259
DeepCCS[M+H]+149.21230932474
DeepCCS[M-H]-146.81630932474
DeepCCS[M-2H]-181.57830932474
DeepCCS[M+Na]+155.94630932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+142.032859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SequoyitolCO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O3452.0Standard polar33892256
SequoyitolCO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O2055.4Standard non polar33892256
SequoyitolCO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O1792.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sequoyitol,1TMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O1573.5Semi standard non polar33892256
Sequoyitol,1TMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1582.5Semi standard non polar33892256
Sequoyitol,1TMS,isomer #3CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1585.9Semi standard non polar33892256
Sequoyitol,1TMS,isomer #4CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O1582.5Semi standard non polar33892256
Sequoyitol,1TMS,isomer #5CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1573.5Semi standard non polar33892256
Sequoyitol,2TMS,isomer #1CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1645.7Semi standard non polar33892256
Sequoyitol,2TMS,isomer #10CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1645.7Semi standard non polar33892256
Sequoyitol,2TMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1671.5Semi standard non polar33892256
Sequoyitol,2TMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C1664.2Semi standard non polar33892256
Sequoyitol,2TMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1650.3Semi standard non polar33892256
Sequoyitol,2TMS,isomer #5CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1664.2Semi standard non polar33892256
Sequoyitol,2TMS,isomer #6CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1688.6Semi standard non polar33892256
Sequoyitol,2TMS,isomer #7CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1663.3Semi standard non polar33892256
Sequoyitol,2TMS,isomer #8CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1663.3Semi standard non polar33892256
Sequoyitol,2TMS,isomer #9CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1671.5Semi standard non polar33892256
Sequoyitol,3TMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1713.8Semi standard non polar33892256
Sequoyitol,3TMS,isomer #10CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1715.3Semi standard non polar33892256
Sequoyitol,3TMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1755.1Semi standard non polar33892256
Sequoyitol,3TMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1715.3Semi standard non polar33892256
Sequoyitol,3TMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1764.1Semi standard non polar33892256
Sequoyitol,3TMS,isomer #5CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1770.2Semi standard non polar33892256
Sequoyitol,3TMS,isomer #6CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C1713.8Semi standard non polar33892256
Sequoyitol,3TMS,isomer #7CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1755.1Semi standard non polar33892256
Sequoyitol,3TMS,isomer #8CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1764.1Semi standard non polar33892256
Sequoyitol,3TMS,isomer #9CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O1751.1Semi standard non polar33892256
Sequoyitol,4TMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1835.9Semi standard non polar33892256
Sequoyitol,4TMS,isomer #2CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
Sequoyitol,4TMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1841.6Semi standard non polar33892256
Sequoyitol,4TMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
Sequoyitol,4TMS,isomer #5CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O1841.6Semi standard non polar33892256
Sequoyitol,5TMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1927.3Semi standard non polar33892256
Sequoyitol,1TBDMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O1836.1Semi standard non polar33892256
Sequoyitol,1TBDMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O1852.7Semi standard non polar33892256
Sequoyitol,1TBDMS,isomer #3CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O1863.7Semi standard non polar33892256
Sequoyitol,1TBDMS,isomer #4CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O1852.7Semi standard non polar33892256
Sequoyitol,1TBDMS,isomer #5CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1836.1Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #1CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2128.4Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #10CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2128.4Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2158.5Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2162.8Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2133.3Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #5CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2162.8Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #6CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2157.8Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #7CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2151.0Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #8CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2151.0Semi standard non polar33892256
Sequoyitol,2TBDMS,isomer #9CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2158.5Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2406.2Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #10CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2400.5Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2426.3Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2400.5Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2433.7Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #5CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2430.4Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #6CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2406.2Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #7CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2426.3Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #8CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2433.7Semi standard non polar33892256
Sequoyitol,3TBDMS,isomer #9CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2426.6Semi standard non polar33892256
Sequoyitol,4TBDMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2635.2Semi standard non polar33892256
Sequoyitol,4TBDMS,isomer #2CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
Sequoyitol,4TBDMS,isomer #3CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2639.6Semi standard non polar33892256
Sequoyitol,4TBDMS,isomer #4CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
Sequoyitol,4TBDMS,isomer #5CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2639.6Semi standard non polar33892256
Sequoyitol,5TBDMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2880.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sequoyitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h7i-4900000000-a49a1a34000c6d029ba22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sequoyitol GC-MS (5 TMS) - 70eV, Positivesplash10-009m-7131590000-80d056ae2a5ea151f2522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sequoyitol 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 - Sequoyitol 10V, Positive-QTOFsplash10-0002-0900000000-bb4d2ecdce0dc04b10af2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 20V, Positive-QTOFsplash10-0002-0900000000-49945a3e6e17b3711a452016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 40V, Positive-QTOFsplash10-05di-7900000000-0e8b87d7385a80fa9e172016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 10V, Negative-QTOFsplash10-0006-0900000000-93626cc17042696dcb3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 20V, Negative-QTOFsplash10-0006-1900000000-87660e9bdc50100350712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 40V, Negative-QTOFsplash10-05dr-9500000000-eaebcb725f72fdacd0302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 10V, Negative-QTOFsplash10-0006-1900000000-dfb1192d6d428bf6c9002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 20V, Negative-QTOFsplash10-052f-9700000000-9adb95852c0c7a246d642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 40V, Negative-QTOFsplash10-0ab9-9000000000-642c074f3107619845112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 10V, Positive-QTOFsplash10-0002-0900000000-b2d0614c4acc67892c332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 20V, Positive-QTOFsplash10-0002-1900000000-a87d8e09ecc6861cfb0c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sequoyitol 40V, Positive-QTOFsplash10-000g-9000000000-9a20e62be6b376adb20f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB005616
KNApSAcK IDC00001172
Chemspider ID10197144
KEGG Compound IDC03365
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15975
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1589041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .