MiMeDB: Showing metabocard for Pallidol (MMDBc0033695)

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:19 UTC

Update Date

2024-09-27 20:49:04 UTC

Metabolite ID

MMDBc0033695

Metabolite Identification

Common Name

Pallidol

Description

Structure

MOL SDF PDB SMILES InChI

Pallidol
  Mrv1652304291919362D          

 36 41  0  0  1  0            999 V2000
    1.9617    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    4.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  3 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END

Pallidol
  Mrv1652304291919362D          

 36 41  0  0  1  0            999 V2000
    1.9617    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    4.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  3 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033695

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1

> <INCHI_KEY>
YNVJOQCPHWKWSO-ZBVBGGFBSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.919042022307835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.314154552

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538122429430466

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073665831234711

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553092421562

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
127.942

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pallidol                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-19         0                                  
HETATM    1  H   UNK     0       3.662   2.861   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.244   2.283   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.409   1.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.284  -1.245   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.664  -0.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.499   0.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       5.626  -1.321   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       3.848  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.044  -0.743   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.754  -2.255   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.996   2.785   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.623   2.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.039  -2.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.459  -3.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.650  -4.634   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.423  -5.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.614  -7.092   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.004  -4.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.812  -3.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.248   4.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.829   4.646   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.637   6.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.865   7.104   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.673   8.632   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.284   6.506   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.476   4.978   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   22                                             
CONECT    3    2    4   30                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    2   15                                                  
CONECT   23   14   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    3   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

Synonyms

Value	Source
(+/-)-pallidol	ChEMBL
Rel-pallidol	ChEMBL

Molecular Formula

C₂₈H₂₂O₆

Average Mass

454.478

Monoisotopic Mass

454.141638428

IUPAC Name

(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

Traditional Name

(1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

CAS Registry Number

105037-88-5

SMILES

[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1

InChI Key

YNVJOQCPHWKWSO-ZBVBGGFBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

polyphenol (CHEBI:76173 )
stilbenoid (CHEBI:76173 )
carbopolycyclic compound (CHEBI:76173 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.71	ALOGPS
logP	5.31	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.94 m³·mol⁻¹	ChemAxon
Polarizability	47.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-aaed9ad81f1adc9892b7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0244900000-844599be1df2e4724183	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0550-1226900000-333d099d5fed96c0b73c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-219e4114c6c147d8a7b4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-172d634a5d10fb46bc8e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-2114900000-7e2be0a2acdeb3f0e505	2016-09-12	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	209.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	38.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	461.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	452.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	798.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	184.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1524.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	313.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	176.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	214.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	244.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	141.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	180.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	134.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	357.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	310.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	344.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1382.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1038.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Pallidol_TMS_1	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=CC=C(O)C=C1)[C@@H]1C3=CC(O)=CC(O)=C3[C@@H](C3=CC=C(O)C=C3)[C@H]21	standard non polar	2025-10-24	1423.04
Gas Chromatography	Pallidol_TMS_2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	2000.61
Gas Chromatography	Pallidol_TMS_3	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3366.02
Gas Chromatography	Pallidol_TMS_4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	1652.64
Gas Chromatography	Pallidol_TMS_5	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1338.27
Gas Chromatography	Pallidol_TMS_6	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	2920.89
Gas Chromatography	Pallidol_TMS_7	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=CC=C(O)C=C1)[C@@H]1C3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=CC=C(O)C=C3)[C@H]21	standard non polar	2025-10-24	2719.94
Gas Chromatography	Pallidol_TMS_8	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3698.78
Gas Chromatography	Pallidol_TMS_9	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1907.92
Gas Chromatography	Pallidol_TMS_10	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	1849.3
Gas Chromatography	Pallidol_TMS_11	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1335.67
Gas Chromatography	Pallidol_TMS_12	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1922.66
Gas Chromatography	Pallidol_TMS_13	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2452.98
Gas Chromatography	Pallidol_TMS_14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	1795.3
Gas Chromatography	Pallidol_TMS_15	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	2280.64
Gas Chromatography	Pallidol_TMS_16	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2631.69
Gas Chromatography	Pallidol_TMS_17	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	983.669
Gas Chromatography	Pallidol_TMS_18	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2476.89
Gas Chromatography	Pallidol_TMS_19	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1760.83
Gas Chromatography	Pallidol_TMS_20	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2131.47
Gas Chromatography	Pallidol_TMS_21	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2099.29
Gas Chromatography	Pallidol_TMS_22	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1334.95
Gas Chromatography	Pallidol_TMS_23	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3248.4
Gas Chromatography	Pallidol_TMS_24	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3830.34
Gas Chromatography	Pallidol_TMS_25	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1921.27
Gas Chromatography	Pallidol_TMS_26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard non polar	2025-10-24	2026.18
Gas Chromatography	Pallidol_TMS_27	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3210.66
Gas Chromatography	Pallidol_TMS_28	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1575.32
Gas Chromatography	Pallidol_TMS_29	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2097.73
Gas Chromatography	Pallidol_TMS_30	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3370.67
Gas Chromatography	Pallidol_TMS_31	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2132.82
Gas Chromatography	Pallidol_TMS_32	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	1500.5
Gas Chromatography	Pallidol_TMS_33	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	2598.31
Gas Chromatography	Pallidol_TMS_34	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	3329.19
Gas Chromatography	Pallidol_TMS_35	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard non polar	2025-10-24	929.594
Gas Chromatography	Pallidol_TMS_1	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=CC=C(O)C=C1)[C@@H]1C3=CC(O)=CC(O)=C3[C@@H](C3=CC=C(O)C=C3)[C@H]21	standard polar	2025-10-24	1881.09
Gas Chromatography	Pallidol_TMS_2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	2238.0
Gas Chromatography	Pallidol_TMS_3	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1780.35
Gas Chromatography	Pallidol_TMS_4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	2747.06
Gas Chromatography	Pallidol_TMS_5	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2799.18
Gas Chromatography	Pallidol_TMS_6	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	912.259
Gas Chromatography	Pallidol_TMS_7	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=CC=C(O)C=C1)[C@@H]1C3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=CC=C(O)C=C3)[C@H]21	standard polar	2025-10-24	2933.96
Gas Chromatography	Pallidol_TMS_8	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2915.55
Gas Chromatography	Pallidol_TMS_9	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	847.142
Gas Chromatography	Pallidol_TMS_10	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	1412.27
Gas Chromatography	Pallidol_TMS_11	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	3310.09
Gas Chromatography	Pallidol_TMS_12	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2762.5
Gas Chromatography	Pallidol_TMS_13	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1866.96
Gas Chromatography	Pallidol_TMS_14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	2230.88
Gas Chromatography	Pallidol_TMS_15	C[Si](C)(C)OC1=CC(O)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	2565.8
Gas Chromatography	Pallidol_TMS_16	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1958.33
Gas Chromatography	Pallidol_TMS_17	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	4168.51
Gas Chromatography	Pallidol_TMS_18	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2913.5
Gas Chromatography	Pallidol_TMS_19	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1624.85
Gas Chromatography	Pallidol_TMS_20	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	763.866
Gas Chromatography	Pallidol_TMS_21	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1787.02
Gas Chromatography	Pallidol_TMS_22	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	578.33
Gas Chromatography	Pallidol_TMS_23	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2978.79
Gas Chromatography	Pallidol_TMS_24	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2195.25
Gas Chromatography	Pallidol_TMS_25	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1524.01
Gas Chromatography	Pallidol_TMS_26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)[C@H]1[C@H](C3=CC=C(O)C=C3)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]1[C@@H]2C1=CC=C(O)C=C1	standard polar	2025-10-24	2482.08
Gas Chromatography	Pallidol_TMS_27	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2436.56
Gas Chromatography	Pallidol_TMS_28	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1900.68
Gas Chromatography	Pallidol_TMS_29	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	628.499
Gas Chromatography	Pallidol_TMS_30	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1599.58
Gas Chromatography	Pallidol_TMS_31	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2395.55
Gas Chromatography	Pallidol_TMS_32	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	2204.16
Gas Chromatography	Pallidol_TMS_33	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1710.62
Gas Chromatography	Pallidol_TMS_34	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	1375.05
Gas Chromatography	Pallidol_TMS_35	C[Si](C)(C)OC1=CC=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[C@H]3[C@H](C4=CC=C(O[Si](C)(C)C)C=C4)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[C@@H]23)C=C1	standard polar	2025-10-24	3359.77

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pallidol

METLIN ID

Not Available

PubChem Compound

484757

PDB ID

Not Available

ChEBI ID

76173

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Pallidol (MMDBc0033695)

MOL for #<Metabolite:0x00007f9af1eb4860>

3D MOL for #<Metabolite:0x00007f9af1eb4860>

3D SDF for #<Metabolite:0x00007f9af1eb4860>

3D-SDF for #<Metabolite:0x00007f9af1eb4860>

PDB for #<Metabolite:0x00007f9af1eb4860>

3D PDB for #<Metabolite:0x00007f9af1eb4860>

SMILES for #<Metabolite:0x00007f9af1eb4860>

INCHI for #<Metabolite:0x00007f9af1eb4860>

Structure for #<Metabolite:0x00007f9af1eb4860>

3D Structure for #<Metabolite:0x00007f9af1eb4860>