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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:28:02 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036335

Secondary Accession Numbers

HMDB36335

Metabolite Identification

Common Name

2,4,6-Phenanthrenetriol 2-O-b-D-glucoside

Description

2,4,6-Phenanthrenetriol 2-O-b-D-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside has been detected, but not quantified in, alcoholic beverages. This could make 2,4,6-phenanthrenetriol 2-O-b-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside.

Structure

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

2,4,6-trihydrophenanthrene 2-O-glucoside
  Mrv1572001071617342D          

 28 31  0  0  0  0            999 V2000
    0.3192    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12  3  1  0  0  0  0
 16  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0036335
     RDKit          3D
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.6079    2.1338    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    0.8402    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    0.2868    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.1126    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4649   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.2798    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.1324    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.8384   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9682   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    1.9745   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.0961    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9184    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7973    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.7308    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.7589    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.6882    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.2832    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    1.1860   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    2.1495   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.1299   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1601    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.9985    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -0.3870   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.4680   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.3061   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1148   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.1463    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -1.8541    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    2.4535    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874    0.1649    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    0.9499   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.3370    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.2649   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.5501   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.6365   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -2.5575    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -2.4181    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -1.4000    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    0.3224    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.8438   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    1.8631   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.7939    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.9316   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.6981   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.3575   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.2404   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.6082    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -1.7568    0.2293 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 11  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

2,4,6-trihydrophenanthrene 2-O-glucoside
  Mrv1572001071617342D          

 28 31  0  0  0  0            999 V2000
    0.3192    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12  3  1  0  0  0  0
 16  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036335

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2

> <INCHI_KEY>
OLRKGPYAYTYJGF-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89397697459447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7734352709999999

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.801996941610394

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789112236675871

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305883

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
97.04549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036335
     RDKit          3D
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.6079    2.1338    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    0.8402    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    0.2868    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.1126    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4649   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.2798    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.1324    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.8384   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9682   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    1.9745   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.0961    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9184    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7973    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.7308    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.7589    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.6882    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.2832    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    1.1860   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    2.1495   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.1299   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1601    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.9985    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -0.3870   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.4680   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.3061   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1148   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.1463    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -1.8541    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    2.4535    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874    0.1649    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    0.9499   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.3370    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.2649   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.5501   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.6365   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -2.5575    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -2.4181    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -1.4000    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    0.3224    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.8438   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    1.8631   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.7939    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.9316   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.6981   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.3575   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.2404   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.6082    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -1.7568    0.2293 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 11  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2,4,6-trihydrophenanthrene 2-O-glucoside          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0       0.596   3.080   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -3.443   5.322   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.673  -0.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994  -1.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.340  -0.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.366   0.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.712   1.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.738   2.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.417   3.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.071   3.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.045   1.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.699   0.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.622   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.968   0.792   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.994  -0.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.673  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.340  -1.495   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.661  -0.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.994   1.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.661   0.837   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.994  -1.473   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.328  -0.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.328   0.837   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.327   1.607   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.994   3.147   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.662   1.607   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.662  -1.473   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.995  -0.703   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    9                                                            
CONECT    3   12   16    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   11    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16    3   15                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20   21                                                  
CONECT   19   20   23   25                                                  
CONECT   20   19   18   24                                                  
CONECT   21   22   18                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   26                                                  
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0036335
HETATM    1  O1  UNL     1      -5.608   2.134   1.032  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.513   0.840   0.523  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.104   0.287   0.769  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.227   1.113   0.131  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.314   0.465  -0.694  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.370  -0.280   0.013  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.015  -0.132   0.068  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.659   0.838  -0.611  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.056   0.968  -0.536  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.639   1.975  -1.255  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.759   0.096   0.240  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.093  -0.918   0.954  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.794  -1.797   1.736  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.146  -1.731   1.855  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.834  -0.759   1.176  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.193  -0.688   1.293  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.895   0.283   0.617  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.234   1.186  -0.178  1.00  0.00           C  
HETATM   19  O5  UNL     1       6.957   2.149  -0.846  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.833   1.130  -0.312  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.153   0.160   0.366  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.720  -0.998   0.844  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.008  -0.387  -1.739  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.681   0.468  -2.631  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.025  -1.306  -1.148  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.304  -1.115  -1.638  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.042  -1.146   0.336  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.135  -1.854   0.832  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.689   2.454   1.187  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.287   0.165   0.896  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.633   0.950  -0.593  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.946   0.337   1.872  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.803   1.265  -1.258  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.158   1.550  -1.235  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.190   2.637  -1.833  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.250  -2.558   2.266  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.727  -2.418   2.470  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.704  -1.400   1.918  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.970   0.322   0.722  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.560   2.844  -1.443  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.400   1.863  -0.944  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.221  -1.794   1.407  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.232  -0.932  -2.311  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.110   0.698  -3.415  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.713  -2.358  -1.377  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.310  -1.240  -2.626  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.139  -1.608   0.828  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.936  -1.757   0.229  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   11   11
CONECT   10   35
CONECT   11   12   21
CONECT   12   13   22   22
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   21
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   20
CONECT   19   40
CONECT   20   21   21   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
END

HMDB0036335
     RDKit          3D
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.6079    2.1338    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    0.8402    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    0.2868    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.1126    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4649   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.2798    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.1324    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.8384   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.9682   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    1.9745   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    0.0961    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9184    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7973    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.7308    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.7589    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.6882    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.2832    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    1.1860   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    2.1495   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.1299   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1601    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.9985    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -0.3870   -1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.4680   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.3061   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1148   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.1463    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -1.8541    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    2.4535    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874    0.1649    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    0.9499   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.3370    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.2649   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.5501   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.6365   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -2.5575    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269   -2.4181    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -1.4000    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    0.3224    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.8438   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    1.8631   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.7939    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.9316   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.6981   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.3575   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.2404   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.6082    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -1.7568    0.2293 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 11  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.372

Monoisotopic Molecular Weight

388.115817604

IUPAC Name

2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2

InChI Key

OLRKGPYAYTYJGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Phenanthrol
Phenanthrene
Hexose monosaccharide
2-naphthol
1-naphthol
O-glycosyl compound
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036335)
Cytoplasm (HMDB: HMDB0036335)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036335)

Source

Exogenous

Exogenous (HMDB: HMDB0036335)

Food

Food (HMDB: HMDB0036335)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036335)

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
Water Solubility	1.15 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.05 m³·mol⁻¹	ChemAxon
Polarizability	38.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	187.987	31661259
DarkChem	[M-H]-	190.828	31661259
DeepCCS	[M-2H]-	223.814	30932474
DeepCCS	[M+Na]+	199.026	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside	OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O	5674.7	Standard polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside	OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O	3911.8	Standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside	OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O	4075.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O	3854.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	3869.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=C1	3901.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)OC(CO)C(O)C1O	3868.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C1O	3871.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C1O	3860.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O	3700.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=C1	3690.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=C1	3683.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=C1	3701.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C1O	3713.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)OC(CO)C(O)C1O[Si](C)(C)C	3717.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C1O[Si](C)(C)C	3713.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O)C1O	3713.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O)C1O	3732.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C)C1O	3725.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O[Si](C)(C)C	3717.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	3676.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	3667.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	3687.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=C1	3739.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O)C1O	3603.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3646.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	3578.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	3587.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=C1	3582.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	3582.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=C1	3570.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=C1	3580.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=C1	3584.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=C1	3592.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=C1	3596.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O)C1O	3593.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3644.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C)C1O	3566.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O[Si](C)(C)C	3581.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O)C1O	3606.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O[Si](C)(C)C)C1O	3577.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O)C1O[Si](C)(C)C	3595.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3634.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3674.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O)C1O	3539.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3660.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	3568.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=C1	3533.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=C1	3543.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=C1	3538.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=C1	3581.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O[Si](C)(C)C)C1O	3547.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O)C1O[Si](C)(C)C	3533.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3546.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3580.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3545.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3562.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3593.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3560.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3542.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3566.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3543.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3582.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3604.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=C1	3545.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3580.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O	4109.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	4097.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=C1	4138.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)OC(CO)C(O)C1O	4125.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C1O	4131.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C1O	4112.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O	4224.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=C1	4235.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=C1	4232.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=C1	4241.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C1O	4245.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4248.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C1O[Si](C)(C)C(C)(C)C	4237.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O)C1O	4264.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4262.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4262.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4246.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	4200.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	4200.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	4205.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4273.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O)C1O	4360.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4363.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=CC=C3C=CC(O)=CC3=C12	4308.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	4317.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4394.7	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	4330.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4382.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4385.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=C1	4361.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=C1	4368.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=C1	4377.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4302.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4359.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4306.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4301.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4349.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4360.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4347.8	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4360.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4379.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4438.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4487.4	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=CC=C3C=CC(O)=CC3=C12	4401.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4477.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4479.3	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1	4499.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=C1	4462.6	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4479.2	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4452.1	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4395.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4427.5	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=C2)C=CC2=CC=C(O)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4387.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4459.0	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4485.9	Semi standard non polar	33892256
2,4,6-Phenanthrenetriol 2-O-b-D-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=C2)C=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4452.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmi-9848000000-f32c15c6ea45717330ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2402019000-d798832ea18be18a75f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-004r-0196000000-c7fc65cc270b483c3b54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-004i-0090000000-74a06af5adf5699afb03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-0a6r-1190000000-9b1ee8b436749b667691	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-002r-1169000000-015a05fe349b46a63b68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-004i-1191000000-ee6718305f94cb2d86d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-004i-3290000000-903d861f2e5a2cfb5fa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-004r-0096000000-495085e896e2e88de248	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-004i-0091000000-059960113a643d3fbd5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-056r-8492000000-a8813256387fd0864160	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-002r-0169000000-67eba23673156c79fb68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-004i-1093000000-9935cf4a550a8b34887e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-0059-1790000000-d2fc09ba32d8bd1cde2f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015206

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751962

PDB ID

Not Available

ChEBI ID

175932

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside (HMDB0036335)

MOL for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

3D MOL for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

3D SDF for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

3D-SDF for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

PDB for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

3D PDB for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

SMILES for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

INCHI for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

Structure for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

3D Structure for HMDB0036335 (2,4,6-Phenanthrenetriol 2-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra