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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:26 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039338

Secondary Accession Numbers

HMDB39338

Metabolite Identification

Common Name

Pollenin B

Description

Pollenin B belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Pollenin B.

Structure

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


  Mrv0541 05061311012D          

 34 37  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31  1  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039338
     RDKit          3D
Pollenin B
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2770    3.5829   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    2.5862   -0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.0685   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4849   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.9466   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.4343   -3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    0.9761   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.4162   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.7434   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.5629   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -1.1463   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.4474   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.2150   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.2120   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.6090   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.6021   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.7997    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.2964    1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.7005    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -0.9514    1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.4300    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -2.3819   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -0.9471    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.9484    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -2.0138    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -2.9703    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.9129    3.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -4.8846    4.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.8875    2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.9067    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.3351    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.5699   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    1.0957   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    0.6659    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    3.1518   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    3.9281   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    4.4194   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.2537   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    2.2580   -3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    0.3234    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1022   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.7603   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    2.1022   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    2.1957   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.2254    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.7409    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -1.0993    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.3130    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.8903    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -3.2843   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2848    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -3.0246    4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -4.9198    5.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -4.6256    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.9770    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    1.0796    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 21 12  1  0
 30 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061311012D          

 34 37  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31  1  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039338

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3

> <INCHI_KEY>
ATOXWOVZPMMCKB-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.619088437065656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.0010587600000000752

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.88615737611258

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.282312323976612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
113.75779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039338
     RDKit          3D
Pollenin B
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2770    3.5829   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    2.5862   -0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.0685   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4849   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.9466   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.4343   -3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    0.9761   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.4162   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.7434   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.5629   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -1.1463   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.4474   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.2150   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.2120   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.6090   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.6021   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.7997    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.2964    1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.7005    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -0.9514    1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.4300    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -2.3819   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -0.9471    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.9484    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -2.0138    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -2.9703    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.9129    3.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -4.8846    4.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.8875    2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.9067    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.3351    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.5699   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    1.0957   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    0.6659    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    3.1518   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    3.9281   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    4.4194   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.2537   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    2.2580   -3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    0.3234    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1022   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.7603   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    2.1022   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    2.1957   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.2254    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.7409    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -1.0993    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.3130    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.8903    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -3.2843   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2848    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -3.0246    4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -4.9198    5.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -4.6256    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.9770    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    1.0796    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 21 12  1  0
 30 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   11                                                       
CONECT    7   12   23                                                       
CONECT    8    2    3   19                                                  
CONECT    9    4    5   24                                                  
CONECT   10    6   13   25                                                  
CONECT   11    6   15   31                                                  
CONECT   12    7   14   32                                                  
CONECT   13   10   16   20                                                  
CONECT   14   12   17   26                                                  
CONECT   15   11   20   27                                                  
CONECT   16   13   21   28                                                  
CONECT   17   14   18   29                                                  
CONECT   18   17   22   30                                                  
CONECT   19    8   21   33                                                  
CONECT   20   13   15   33                                                  
CONECT   21   16   19   34                                                  
CONECT   22   18   32   34                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31    1   11                                                       
CONECT   32   12   22                                                       
CONECT   33   19   20                                                       
CONECT   34   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0039338
HETATM    1  C1  UNL     1       6.277   3.583  -1.888  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.843   2.586  -0.992  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.566   2.069  -1.181  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.735   2.485  -2.187  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.446   1.947  -2.358  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.708   2.434  -3.391  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.012   0.976  -1.489  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.761   0.416  -1.604  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.051   0.743  -2.492  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.434  -0.563  -0.653  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.846  -1.146  -0.739  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.937  -0.447  -0.101  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.559   0.215  -1.195  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.411   1.212  -0.727  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.406   1.609  -1.792  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.225   2.602  -1.249  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.096   0.800   0.554  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.422   1.296   1.660  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.241  -0.700   0.652  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.620  -0.951   1.990  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.934  -1.430   0.396  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.156  -2.382  -0.612  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.291  -0.947   0.323  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.068  -1.948   1.352  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.926  -2.014   2.457  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.805  -2.970   3.436  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.804  -3.913   3.345  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.679  -4.885   4.340  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.050  -3.887   2.292  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.098  -2.907   1.314  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.498  -0.335   0.354  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.880   0.570  -0.471  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.144   1.096  -0.301  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.983   0.666   0.727  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.273   3.152  -2.904  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.305   3.928  -1.658  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.528   4.419  -1.795  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.112   3.254  -2.854  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.833   2.258  -3.730  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.594   0.323   0.587  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.795   2.102  -0.503  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.961   0.760  -2.191  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.881   2.102  -2.656  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.125   2.196  -1.062  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.119   1.225   0.538  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.564   0.741   2.464  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.058  -1.099   0.024  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.329  -0.313   2.271  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.551  -1.890   1.334  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.022  -3.284  -0.260  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.708  -1.285   2.538  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.462  -3.025   4.289  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.306  -4.920   5.134  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.832  -4.626   2.223  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.598  -2.977   0.506  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.898   1.080   0.813  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6    7    7
CONECT    6   39
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   40
CONECT   13   14
CONECT   14   15   17   41
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   50
CONECT   23   24   31
CONECT   24   25   25   30
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   27   28   29
CONECT   28   53
CONECT   29   30   30   54
CONECT   30   55
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   56
END

HMDB0039338
     RDKit          3D
Pollenin B
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.2770    3.5829   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    2.5862   -0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.0685   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.4849   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.9466   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.4343   -3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    0.9761   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.4162   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.7434   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.5629   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -1.1463   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.4474   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.2150   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.2120   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.6090   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.6021   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.7997    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.2964    1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.7005    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -0.9514    1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.4300    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -2.3819   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -0.9471    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.9484    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -2.0138    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -2.9703    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.9129    3.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -4.8846    4.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -3.8875    2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.9067    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.3351    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.5699   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    1.0957   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    0.6659    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    3.1518   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    3.9281   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    4.4194   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.2537   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    2.2580   -3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    0.3234    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    2.1022   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.7603   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    2.1022   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    2.1957   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.2254    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.7409    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -1.0993    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.3130    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.8903    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -3.2843   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2848    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -3.0246    4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -4.9198    5.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -4.6256    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.9770    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    1.0796    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 21 12  1  0
 30 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Herbacetin 7-methyl ether 3-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

30484-94-7

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3

InChI Key

ATOXWOVZPMMCKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bornane monoterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039338)
Cytoplasm (HMDB: HMDB0039338)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039338)

Source

Exogenous

Food

Food (HMDB: HMDB0039338)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039338)

Not Available

Nutrient (HMDB: HMDB0039338)

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	1.6 g/L	ALOGPS
logP	0.6	ALOGPS
logP	0.0011	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.76 m³·mol⁻¹	ChemAxon
Polarizability	45.62 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	210.806	31661259
DarkChem	[M-H]-	202.353	31661259
DeepCCS	[M+H]+	210.12	30932474
DeepCCS	[M-H]-	207.725	30932474
DeepCCS	[M-2H]-	240.609	30932474
DeepCCS	[M+Na]+	216.033	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.5	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pollenin B	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1	5738.8	Standard polar	33892256
Pollenin B	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1	4322.8	Standard non polar	33892256
Pollenin B	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1	4508.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pollenin B,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4391.0	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4464.7	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4448.1	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4430.6	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4433.3	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4442.8	Semi standard non polar	33892256
Pollenin B,1TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4449.3	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4279.6	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4268.4	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4306.0	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4297.9	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4283.8	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4305.0	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4307.6	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4261.6	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4261.3	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4280.2	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4279.3	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4259.3	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4254.5	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4288.0	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4250.6	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4240.8	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4259.3	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4285.5	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4288.7	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4258.7	Semi standard non polar	33892256
Pollenin B,2TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4247.1	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4125.9	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4160.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4162.3	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4154.0	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4168.9	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4116.6	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4163.5	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4142.4	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4121.6	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4151.7	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4137.9	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4127.4	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4116.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4124.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4128.7	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4127.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4109.3	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4128.6	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4195.4	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4235.4	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4169.5	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4196.9	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4084.9	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4124.1	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4178.0	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4174.7	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4138.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4146.6	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4153.5	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4137.5	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4150.1	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4173.2	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4147.6	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4177.0	Semi standard non polar	33892256
Pollenin B,3TMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4157.2	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4034.0	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4053.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4113.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4159.8	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4091.9	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4119.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4048.0	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4111.4	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4108.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4072.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4090.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4004.3	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4083.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #21	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4051.6	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #22	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4095.2	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #23	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4041.1	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #24	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4055.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #25	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4036.8	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #26	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4055.5	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #27	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4050.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #28	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4023.6	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #29	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4030.8	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4056.6	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #30	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4028.1	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4166.0	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4074.4	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4114.9	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4080.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4078.2	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4030.2	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4024.4	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4035.2	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4041.6	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
Pollenin B,4TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4018.2	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	3989.2	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	3982.3	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4121.6	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4053.0	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4085.6	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4058.4	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4056.4	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #16	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4027.4	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4002.5	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4028.5	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #19	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	3994.0	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4017.7	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	3979.1	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O	4073.8	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	3997.0	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	3986.5	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	3991.8	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	4006.6	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #7	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C	4001.5	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #8	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	3990.3	Semi standard non polar	33892256
Pollenin B,5TMS,isomer #9	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1O[Si](C)(C)C	3993.9	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4654.5	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4685.0	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4696.9	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4705.9	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4705.3	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4716.1	Semi standard non polar	33892256
Pollenin B,1TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4683.1	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4733.8	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4719.1	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4789.6	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4746.6	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4747.7	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4749.8	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4757.6	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #16	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4723.4	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #17	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4724.0	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #18	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4739.7	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #19	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4730.2	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4728.1	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #20	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4726.4	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #21	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4733.3	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4719.5	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4706.5	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4711.7	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4755.8	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #7	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4734.4	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #8	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4731.6	Semi standard non polar	33892256
Pollenin B,2TBDMS,isomer #9	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4728.5	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4767.5	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #10	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4770.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #11	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4780.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #12	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4836.4	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #13	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4784.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #14	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4819.1	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #15	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4831.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #16	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4776.1	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4792.5	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #18	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4780.2	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #19	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4847.8	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4795.4	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #20	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4770.0	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #21	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4771.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #22	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4850.4	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #23	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4776.8	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #24	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4861.5	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #25	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4836.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #26	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O	4801.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #27	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4838.2	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #28	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4809.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #29	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4803.4	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4783.4	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #30	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4815.9	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #31	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4814.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #32	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O	4772.3	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #33	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4791.9	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #34	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4792.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #35	COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O	4801.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4777.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4880.9	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4791.5	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #7	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4786.0	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #8	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4799.7	Semi standard non polar	33892256
Pollenin B,3TBDMS,isomer #9	COC1=CC(O)=C2C(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1O[Si](C)(C)C(C)(C)C	4831.0	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 - Pollenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9403600000-c03cb548adc6c67eb761	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pollenin B GC-MS (3 TMS) - 70eV, Positive	splash10-0059-3520019000-71a6802f5e0c933c55a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pollenin B 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 - Pollenin B 10V, Positive-QTOF	splash10-016r-0129800000-b553b73b5ac53766739b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 20V, Positive-QTOF	splash10-014i-0159100000-48ab74967ffe502d6e30	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 40V, Positive-QTOF	splash10-00r2-2954000000-6c7412c8bb28c303dbe1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 10V, Negative-QTOF	splash10-00or-2215900000-a0cc2af9dc1f8d6eece1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 20V, Negative-QTOF	splash10-014j-2589400000-2612b87059794dcf89eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 40V, Negative-QTOF	splash10-014m-6892000000-3910f55d500898c592f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 10V, Positive-QTOF	splash10-014i-0009200000-b7d831e7c041b4089664	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 20V, Positive-QTOF	splash10-0190-0009900000-6eb06f25836eb1f2fbe2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 10V, Negative-QTOF	splash10-004i-0000900000-eb5beabac8fd02bbd315	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 20V, Negative-QTOF	splash10-004i-0005900000-2e73155f50b1e219d0c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pollenin B 40V, Negative-QTOF	splash10-03di-0009100000-1b3e431f1c3e43ab6c0e	2021-09-22	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

FDB018891

KNApSAcK ID

C00005354

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

74978527

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

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

Showing metabocard for Pollenin B (HMDB0039338)

MOL for HMDB0039338 (Pollenin B)

3D MOL for HMDB0039338 (Pollenin B)

3D SDF for HMDB0039338 (Pollenin B)

3D-SDF for HMDB0039338 (Pollenin B)

PDB for HMDB0039338 (Pollenin B)

3D PDB for HMDB0039338 (Pollenin B)

SMILES for HMDB0039338 (Pollenin B)

INCHI for HMDB0039338 (Pollenin B)

Structure for HMDB0039338 (Pollenin B)

3D Structure for HMDB0039338 (Pollenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra