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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:08:54 UTC

Update Date

2021-09-24 01:08:55 UTC

HMDB ID

HMDB0303338

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pallidol

Description

Pallidol is a member of the class of compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Pallidol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pallidol can be found in grape wine, which makes pallidol a potential biomarker for the consumption of this food product. Pallidol is a resveratrol dimer. It can be found in red wine, in Cissus pallida or in Parthenocissus laetevirens .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241218462D          

 34 39  0  0  0  0            999 V2000
    1.2327    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0303338
     RDKit          3D
Pallidol
 56 61  0  0  0  0  0  0  0  0999 V2000
    6.1910    2.5973    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.9491   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.3543   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.7348   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6474   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.0270   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5037   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.5526   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.3470   -2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.8508   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.0917    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.4076    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -3.0482    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7109    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4622    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.1098    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5980    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.1839   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.2615   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5423   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.9897   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.3580   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.8715    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.4030    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.4236    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    2.1933    2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    3.7261    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    4.0041    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    5.3274    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.9643   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.6515    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.3870   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.2594    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.9062    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0266    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.4258   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.2859   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.0593   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -3.0845   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -4.6852   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -6.1650    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.2699    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0869    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.2730    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.1991   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.3431   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -2.8959   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -3.3528   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -2.5735    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    2.9513    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    4.5490    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    5.8227   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    3.2389   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.0049   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2613    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    2.3669    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 32  6  1  0
 14  7  1  0
 32 15  1  0
 23 17  1  0
 31 24  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 02241218462D          

 34 39  0  0  0  0            999 V2000
    1.2327    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303338

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2

> <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

> <INCHI_KEY>
YNVJOQCPHWKWSO-UHFFFAOYSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.4707

> <EXACT_MASS>
454.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84927035987157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10(15),11,13-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>
9.07366583123471

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553092421562

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
127.94200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pallidol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303338
     RDKit          3D
Pallidol
 56 61  0  0  0  0  0  0  0  0999 V2000
    6.1910    2.5973    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.9491   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.3543   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.7348   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6474   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.0270   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5037   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.5526   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.3470   -2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.8508   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.0917    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.4076    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -3.0482    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7109    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4622    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.1098    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5980    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.1839   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.2615   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5423   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.9897   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.3580   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.8715    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.4030    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.4236    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    2.1933    2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    3.7261    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    4.0041    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    5.3274    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.9643   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.6515    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.3870   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.2594    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.9062    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0266    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.4258   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.2859   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.0593   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -3.0845   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -4.6852   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -6.1650    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.2699    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0869    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.2730    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.1991   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.3431   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -2.8959   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -3.3528   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -2.5735    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    2.9513    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    4.5490    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    5.8227   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    3.2389   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.0049   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2613    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    2.3669    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 32  6  1  0
 14  7  1  0
 32 15  1  0
 23 17  1  0
 31 24  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.301   4.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.371   3.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.909   1.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.488   1.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.703  -0.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.893  -1.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.426  -2.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.882  -3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.303  -4.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.371  -2.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.022  -1.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.493  -1.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.816   0.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006   1.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.301   2.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.727   1.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.023   2.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.107   3.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.678   4.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.383   3.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.907  -2.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.617  -1.586   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.293  -2.433   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.375  -3.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.778  -4.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.097  -3.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.395  -4.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.418   2.387   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.772   3.793   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.187   5.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.899   3.505   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.395   4.575   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.905  -3.395   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.077  -5.006   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23    6   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
CONECT   28    4   14   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   29                                                            
CONECT   31    2                                                            
CONECT   32   18                                                            
CONECT   33   10                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0303338
HETATM    1  O1  UNL     1       6.191   2.597   0.019  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.982   1.949  -0.195  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.680   1.354  -1.401  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.486   0.735  -1.558  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.496   0.647  -0.552  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.259  -0.027  -0.802  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.210  -1.504  -0.471  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.897  -2.553  -1.052  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.818  -2.347  -2.081  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.703  -3.851  -0.641  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.804  -4.092   0.369  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.581  -5.408   0.814  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.125  -3.048   0.942  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.300  -1.711   0.547  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.204  -0.462   0.943  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.603  -0.110   1.196  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.657  -0.598   0.346  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.212   0.184  -0.640  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.225  -0.261  -1.467  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.709  -1.542  -1.310  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.733  -1.990  -2.148  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.175  -2.358  -0.329  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.150  -1.871   0.491  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.436   1.403   1.097  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.093   2.424   1.759  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.088   2.193   2.671  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.720   3.726   1.482  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.739   4.004   0.586  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.361   5.327   0.306  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.102   2.964  -0.060  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.425   1.651   0.169  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.013   0.387  -0.299  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.857   1.259   0.625  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.073   1.906   0.827  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.956   2.027   0.383  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.444   1.426  -2.166  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.290   0.286  -2.529  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.153  -0.059  -1.947  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.321  -3.084  -2.511  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.252  -4.685  -1.106  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.085  -6.165   0.385  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.578  -3.270   1.743  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.375  -0.087   1.822  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.805  -0.273   2.300  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.881   1.199  -0.815  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.668   0.343  -2.244  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.134  -2.896  -2.098  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.552  -3.353  -0.207  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.795  -2.574   1.231  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.541   2.951   3.131  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.209   4.549   1.979  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.847   5.823  -0.457  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.676   3.239  -0.768  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.836  -0.005  -1.000  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.192   1.261   1.446  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.285   2.367   1.788  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3    3   34
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   33
CONECT    6    7   32   38
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   42
CONECT   14   15
CONECT   15   16   32   43
CONECT   16   17   24   44
CONECT   17   18   18   23
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   22
CONECT   21   47
CONECT   22   23   23   48
CONECT   23   49
CONECT   24   25   25   31
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   28   51
CONECT   28   29   30
CONECT   29   52
CONECT   30   31   31   53
CONECT   31   32
CONECT   32   54
CONECT   33   34   34   55
CONECT   34   56
END

HMDB0303338
     RDKit          3D
Pallidol
 56 61  0  0  0  0  0  0  0  0999 V2000
    6.1910    2.5973    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.9491   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.3543   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.7348   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6474   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.0270   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.5037   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.5526   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.3470   -2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.8508   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.0917    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -5.4076    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -3.0482    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.7109    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4622    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.1098    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.5980    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.1839   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.2615   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5423   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.9897   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.3580   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -1.8715    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.4030    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.4236    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    2.1933    2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    3.7261    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    4.0041    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    5.3274    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.9643   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.6515    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.3870   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.2594    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.9062    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0266    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.4258   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.2859   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.0593   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -3.0845   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -4.6852   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -6.1650    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.2699    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.0869    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.2730    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.1991   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.3431   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -2.8959   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -3.3528   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -2.5735    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    2.9513    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    4.5490    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    5.8227   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    3.2389   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.0049   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2613    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    2.3669    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5 33  1  0
 33 34  2  0
 34  2  1  0
 32  6  1  0
 14  7  1  0
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 23 17  1  0
 31 24  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
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 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₆

Average Molecular Weight

454.4707

Monoisotopic Molecular Weight

454.141638436

IUPAC Name

8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10(15),11,13-hexaene-4,6,12,14-tetrol

Traditional Name

pallidol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2

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

InChI Key

YNVJOQCPHWKWSO-UHFFFAOYSA-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

Not Available

Ontology

Not Available

Garden rhubarb (FooDB: FOOD00154)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)
Red wine (FooDB: FOOD00911)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	47.85 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.452	32859911
AllCCS	[M+H-H2O]+	209.12	32859911
AllCCS	[M+Na]+	214.206	32859911
AllCCS	[M+NH4]+	213.594	32859911
AllCCS	[M-H]-	204.675	32859911
AllCCS	[M+Na-2H]-	204.175	32859911
AllCCS	[M+HCOO]-	203.798	32859911
DeepCCS	[M-2H]-	229.871	30932474
DeepCCS	[M+Na]+	205.297	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 10V, Positive-QTOF	splash10-0a4i-0000900000-aaed9ad81f1adc9892b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 20V, Positive-QTOF	splash10-0a4i-0244900000-844599be1df2e4724183	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 40V, Positive-QTOF	splash10-0550-1226900000-333d099d5fed96c0b73c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 10V, Negative-QTOF	splash10-0udi-0000900000-219e4114c6c147d8a7b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 20V, Negative-QTOF	splash10-0udi-0000900000-172d634a5d10fb46bc8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 40V, Negative-QTOF	splash10-0596-2114900000-7e2be0a2acdeb3f0e505	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 10V, Positive-QTOF	splash10-0a4i-0000900000-6fdc03fa69f503826ef0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 20V, Positive-QTOF	splash10-0a4i-0001900000-733933a9869dafcd7d26	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 40V, Positive-QTOF	splash10-052g-2319300000-fd5f531aca090ce9b273	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 10V, Negative-QTOF	splash10-0udi-0000900000-f06521fa4057fc1d6ca8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 20V, Negative-QTOF	splash10-0udi-0000900000-984007a1ae04b7b19ff1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 40V, Negative-QTOF	splash10-0002-1007900000-3e0f89f847808e56e550	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011283

KNApSAcK ID

Not Available

Chemspider ID

57566600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57518717

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pallidol (HMDB0303338)

MOL for HMDB0303338 (Pallidol)

3D MOL for HMDB0303338 (Pallidol)

3D SDF for HMDB0303338 (Pallidol)

3D-SDF for HMDB0303338 (Pallidol)

PDB for HMDB0303338 (Pallidol)

3D PDB for HMDB0303338 (Pallidol)

SMILES for HMDB0303338 (Pallidol)

INCHI for HMDB0303338 (Pallidol)

Structure for HMDB0303338 (Pallidol)

3D Structure for HMDB0303338 (Pallidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra