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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:16:52 UTC

Update Date

2021-09-24 03:16:52 UTC

HMDB ID

HMDB0303615

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prodelphinidin B1

Description

Prodelphinidin b1 is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Prodelphinidin b1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prodelphinidin b1 can be found in guava, which makes prodelphinidin b1 a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241219592D          

 44 49  0  0  0  0            999 V2000
   -1.7973    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3461    1.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3461    2.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0605    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    4.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2118    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3605   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
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 30 40  1  1  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
  8 44  1  1  0  0  0
M  END

HMDB0303615
     RDKit          3D
Prodelphinidin B1
 70 75  0  0  0  0  0  0  0  0999 V2000
    4.6030   -3.1788    3.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.6691    2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.3121    3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.7967    2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4744    2.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.6353    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.0008    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -2.5026    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.8504   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -0.8111   -1.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    0.4509   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.2123   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.3933   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6434    4.0132   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0166    0.7491   -1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.1214    0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3958   -2.0897   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -3.4049   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -3.8785   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5628   -3.7602   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7030   -1.6060    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.2690    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3587    1.7008    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    2.1600    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    3.4262    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7191    4.5625    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2883   -0.4867   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9961   -0.3380   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.9315   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -4.1799    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.4338    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2881   -0.1930    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -4.8034   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 69  1  0
 44 70  1  0
M  END

  Mrv0541 02241219592D          

 44 49  0  0  0  0            999 V2000
   -1.7973    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3461    1.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3461    2.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0605    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4895    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2118   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -2.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 44 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 44 27  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 34 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 30 40  1  1  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
  8 44  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303615

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1

> <INCHI_KEY>
RTEDIEITOBJPNI-PAYFBUDTSA-N

> <FORMULA>
C30H26O14

> <MOLECULAR_WEIGHT>
610.519

> <EXACT_MASS>
610.13225554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90014462690097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.508614370333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.967296531848277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.457041885451149

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214620116717765

> <JCHEM_POLAR_SURFACE_AREA>
261.21999999999997

> <JCHEM_REFRACTIVITY>
150.46980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303615
     RDKit          3D
Prodelphinidin B1
 70 75  0  0  0  0  0  0  0  0999 V2000
    4.6030   -3.1788    3.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.6691    2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.3121    3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.7967    2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4744    2.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.6353    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.0008    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -2.5026    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.8504   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -0.8111   -1.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    0.4509   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.2123   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.3933   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    3.1162   -3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    2.8396   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.0132   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.0991    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    2.5653    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.9174   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.6308   -1.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0166    0.7491   -1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.1214    0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3958   -2.0897   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -3.4049   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -3.8785   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -4.2079   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -3.7602   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -4.5478   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -2.4277   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.6060    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.2690    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    0.3495   -0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3587    1.7008    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    2.1600    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    3.4262    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059    3.8949    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    4.2058    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    5.4874    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    3.7593    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    4.5625    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    2.5126    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -0.4867   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9961   -0.3380   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.9315   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -4.1799    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.4338    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.0920    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.7798    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.1663   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8334   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    3.9654   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.6507   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    3.4092    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.3936    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.1382   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.9496   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.1930    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -4.8034   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -5.2587   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -5.5293   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.4773   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    1.6220   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    3.2947    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    5.8106    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    5.4721    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    2.1047    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -0.0699    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.1950   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -2.1418    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -2.4864   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 32 42  1  0
 42 43  1  0
 42 44  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 41 33  1  0
 22  6  1  0
 44 29  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 10 49  1  6
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 22 57  1  1
 25 58  1  0
 26 59  1  0
 28 60  1  0
 32 61  1  6
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  1
 43 68  1  0
 44 69  1  0
 44 70  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.355   5.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.689   5.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.689   3.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.355   2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.021   3.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.021   5.115   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.688   5.885   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.688   2.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.646   3.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.646   5.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.980   5.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.313   8.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.980   7.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.313   5.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.647   5.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.647   7.425   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.022   5.885   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.355   1.265   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.980   2.805   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.981   5.115   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.981   8.195   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.313   9.735   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.007  -1.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.007  -2.650   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.673  -3.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.661  -2.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.661  -1.110   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.994  -0.340   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.994  -3.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.328  -2.650   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.328  -1.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.662  -0.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.995   1.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.662   1.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.995  -1.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.329  -0.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.329   1.200   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.340  -0.340   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.673  -4.960   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.662  -3.420   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.663  -1.110   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.663   1.970   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.995   3.510   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.673  -0.340   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   44                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   22                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   21                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    9                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   12                                                            
CONECT   23   44   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   29                                                  
CONECT   27   44   28   26                                                  
CONECT   28   27   31                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   28   32                                                  
CONECT   32   31   34   35                                                  
CONECT   33   34   37   43                                                  
CONECT   34   32   33                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   33   42                                                  
CONECT   38   23                                                            
CONECT   39   25                                                            
CONECT   40   30                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   33                                                            
CONECT   44   23   27    8                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0303615
HETATM    1  O1  UNL     1       4.603  -3.179   3.744  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.651  -2.669   2.852  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.395  -2.312   3.262  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.415  -1.797   2.390  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.191  -1.474   2.945  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.700  -1.635   1.068  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.987  -2.001   0.657  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.935  -2.503   1.518  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.325  -1.850  -0.669  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.729  -0.811  -1.427  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.497   0.451  -1.308  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.805   1.212  -2.410  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.512   2.393  -2.323  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.793   3.116  -3.460  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.930   2.840  -1.105  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.643   4.013  -0.927  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.639   2.099   0.035  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.070   2.565   1.265  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.927   0.917  -0.095  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.274  -0.631  -1.188  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.017   0.749  -1.334  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.713  -1.121   0.091  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.396  -2.090  -0.099  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.174  -3.405  -0.433  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.105  -3.878  -0.556  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.278  -4.208  -0.633  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.563  -3.760  -0.516  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.681  -4.548  -0.712  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.781  -2.428  -0.177  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.703  -1.606   0.026  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.001  -0.269   0.358  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.055   0.349  -0.381  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.359   1.701   0.137  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.646   2.160   0.074  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.989   3.426   0.566  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.306   3.895   0.502  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.002   4.206   1.118  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.278   5.487   1.631  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.713   3.759   1.187  1.00  0.00           C  
HETATM   40  O13 UNL     1      -1.719   4.562   1.750  1.00  0.00           O  
HETATM   41  C28 UNL     1      -2.391   2.513   0.698  1.00  0.00           C  
HETATM   42  C29 UNL     1      -4.288  -0.487  -0.335  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.996  -0.338  -1.542  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.148  -1.932  -0.005  1.00  0.00           C  
HETATM   45  H1  UNL     1       4.673  -4.180   3.913  1.00  0.00           H  
HETATM   46  H2  UNL     1       2.144  -2.434   4.319  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.600  -1.092   2.525  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.920  -2.780   1.177  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.855  -1.166  -2.503  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.459   0.833  -3.379  1.00  0.00           H  
HETATM   51  H7  UNL     1       5.298   3.965  -3.431  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.927   4.651  -1.650  1.00  0.00           H  
HETATM   53  H9  UNL     1       5.582   3.409   1.395  1.00  0.00           H  
HETATM   54  H10 UNL     1       3.739   0.394   0.842  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.717  -1.138  -2.038  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.012   0.950  -2.302  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.288  -0.193   0.619  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.377  -4.803  -0.784  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.129  -5.259  -0.900  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.659  -5.529  -0.961  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.723   0.477  -1.417  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.476   1.622  -0.352  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.023   3.295   0.087  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.234   5.811   1.577  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.980   5.472   2.101  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.384   2.105   0.726  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.980  -0.070   0.477  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.888  -1.195  -2.053  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.434  -2.142   1.068  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.873  -2.486  -0.676  1.00  0.00           H  
CONECT    1    2   45
CONECT    2    3    3    8
CONECT    3    4   46
CONECT    4    5    6    6
CONECT    5   47
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   48
CONECT    9   10
CONECT   10   11   20   49
CONECT   11   12   12   19
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   57
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   58
CONECT   26   27   27   59
CONECT   27   28   29
CONECT   28   60
CONECT   29   30   30   44
CONECT   30   31
CONECT   31   32
CONECT   32   33   42   61
CONECT   33   34   34   41
CONECT   34   35   62
CONECT   35   36   37   37
CONECT   36   63
CONECT   37   38   39
CONECT   38   64
CONECT   39   40   41   41
CONECT   40   65
CONECT   41   66
CONECT   42   43   44   67
CONECT   43   68
CONECT   44   69   70
END

HMDB0303615
     RDKit          3D
Prodelphinidin B1
 70 75  0  0  0  0  0  0  0  0999 V2000
    4.6030   -3.1788    3.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.6691    2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.3121    3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.7967    2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4744    2.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.6353    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.0008    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -2.5026    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.8504   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -0.8111   -1.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    0.4509   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.2123   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.3933   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    3.1162   -3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    2.8396   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.0132   -0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.0991    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    2.5653    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.9174   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.6308   -1.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0166    0.7491   -1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.1214    0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3958   -2.0897   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -3.4049   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -3.8785   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -4.2079   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -3.7602   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -4.5478   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -2.4277   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.6060    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.2690    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    0.3495   -0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3587    1.7008    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    2.1600    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    3.4262    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059    3.8949    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    4.2058    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    5.4874    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    3.7593    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    4.5625    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    2.5126    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -0.4867   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9961   -0.3380   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.9315   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -4.1799    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.4338    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.0920    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.7798    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.1663   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8334   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    3.9654   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.6507   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    3.4092    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.3936    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.1382   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.9496   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.1930    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -4.8034   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -5.2587   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -5.5293   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.4773   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    1.6220   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    3.2947    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    5.8106    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    5.4721    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    2.1047    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -0.0699    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.1950   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -2.1418    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -2.4864   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 32 42  1  0
 42 43  1  0
 42 44  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 41 33  1  0
 22  6  1  0
 44 29  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 10 49  1  6
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 22 57  1  1
 25 58  1  0
 26 59  1  0
 28 60  1  0
 32 61  1  6
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  1
 43 68  1  0
 44 69  1  0
 44 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₄

Average Molecular Weight

610.519

Monoisotopic Molecular Weight

610.13225554

IUPAC Name

(2R,3S)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3S)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1

InChI Key

RTEDIEITOBJPNI-PAYFBUDTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303615)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.13	ALOGPS
logP	2.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	261.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	150.47 m³·mol⁻¹	ChemAxon
Polarizability	57.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	240.392	32859911
AllCCS	[M+H-H2O]+	238.943	32859911
AllCCS	[M+Na]+	242.072	32859911
AllCCS	[M+NH4]+	241.702	32859911
AllCCS	[M-H]-	237.198	32859911
AllCCS	[M+Na-2H]-	239.155	32859911
AllCCS	[M+HCOO]-	241.456	32859911
DeepCCS	[M+H]+	229.944	30932474
DeepCCS	[M-H]-	228.232	30932474
DeepCCS	[M-2H]-	262.267	30932474
DeepCCS	[M+Na]+	236.086	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prodelphinidin B1,2TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5917.5	Semi standard non polar	33892256
Prodelphinidin B1,2TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5016.4	Standard non polar	33892256
Prodelphinidin B1,2TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	8318.4	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5750.4	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4826.0	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7563.0	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5720.9	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4820.6	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7478.3	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5703.3	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4794.6	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7496.3	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #119	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	5679.3	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #119	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	4865.2	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #119	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	7627.1	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #120	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5665.0	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #120	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4894.5	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #120	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7616.9	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #47	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	5672.1	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #47	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	4860.4	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #47	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	7627.2	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5665.0	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4893.8	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7616.8	Standard polar	33892256
Prodelphinidin B1,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5767.5	Semi standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4806.9	Standard non polar	33892256
Prodelphinidin B1,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7636.4	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5603.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4641.1	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7040.5	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #101	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	5537.1	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #101	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	4692.1	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #101	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	7068.0	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #130	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5556.3	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #130	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4710.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #130	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7067.5	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #131	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC(O)=C1O	5514.7	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #131	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC(O)=C1O	4765.4	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #131	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H]2O)=CC(O)=C1O	7188.7	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #132	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)=CC(O)=C1O	5478.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #132	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)=CC(O)=C1O	4778.0	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #132	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)=CC(O)=C1O	7192.0	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #133	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	5553.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #133	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	4735.1	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #133	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	7124.1	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #134	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	5554.2	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #134	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	4735.6	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #134	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	7175.3	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #135	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	5535.3	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #135	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	4729.9	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #135	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	7114.6	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #160	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	5474.3	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #160	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	4821.9	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #160	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	7225.7	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #161	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	5469.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #161	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	4818.0	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #161	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	7163.3	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #171	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	5426.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #171	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	4816.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #171	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	7191.7	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #174	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	5357.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #174	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	4831.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #174	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C2	7195.8	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #193	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5507.2	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #193	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4711.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #193	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7077.9	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #209	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5523.6	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #209	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4726.5	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #209	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7076.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #210	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5517.4	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #210	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4754.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #210	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7133.0	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #211	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	5484.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #211	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	4781.7	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #211	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	7192.7	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #212	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5421.1	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #212	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4798.5	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #212	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7200.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #223	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5447.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #223	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4834.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #223	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	7180.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5562.7	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4736.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	7124.1	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #240	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5510.5	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #240	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	4751.5	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #240	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	7092.3	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #241	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5533.4	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #241	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4793.3	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #241	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	7155.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #242	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5513.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #242	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4791.3	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #242	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	7104.9	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #252	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5516.5	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #252	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4754.4	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #252	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7133.1	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #255	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5602.4	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #255	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4692.0	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #255	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7007.7	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #258	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5574.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #258	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4664.6	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #258	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7008.6	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #259	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5577.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #259	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4643.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #259	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6954.6	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #260	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5566.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #260	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	4715.1	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #260	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	7066.6	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #261	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5524.5	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #261	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4727.4	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #261	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7076.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #266	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	5543.6	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #266	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	4695.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #266	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O	7069.0	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #267	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5508.3	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #267	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4710.6	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #267	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7078.0	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #268	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	5564.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #268	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	4741.4	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #268	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	7173.4	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #269	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	5543.6	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #269	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	4734.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #269	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	7115.1	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5623.6	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4676.2	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7058.2	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	5587.2	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	4719.7	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H]2O)=CC(O)=C1O	7175.5	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5546.1	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4740.5	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7184.3	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5623.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4720.4	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7116.5	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@H]2O)=CC(O)=C1O	5588.8	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@H]2O)=CC(O)=C1O	4724.8	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #35	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@H]2O)=CC(O)=C1O	7176.5	Standard polar	33892256
Prodelphinidin B1,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5548.0	Semi standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4740.0	Standard non polar	33892256
Prodelphinidin B1,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7184.5	Standard polar	33892256
Prodelphinidin B1,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6376.5	Semi standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5383.6	Standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7831.7	Standard polar	33892256
Prodelphinidin B1,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6374.2	Semi standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5363.8	Standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C3)[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7822.7	Standard polar	33892256
Prodelphinidin B1,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6309.0	Semi standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5459.9	Standard non polar	33892256
Prodelphinidin B1,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@@H](O)C4)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	7830.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 10V, Positive-QTOF	splash10-01ox-0100935000-8b3742a23988cc536aa5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 20V, Positive-QTOF	splash10-0a4l-0344910000-9d5277ce428c245a5008	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 40V, Positive-QTOF	splash10-052o-0691210000-cacfb5bfc6d79d780bec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 10V, Negative-QTOF	splash10-0a4i-0000229000-dadebeb297652a79aa77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 20V, Negative-QTOF	splash10-0pvl-0902421000-1973080695f7d59a7e54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 40V, Negative-QTOF	splash10-004i-0901000000-7467d2b4143b6e14a27a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 10V, Positive-QTOF	splash10-03di-0000319000-bab1dfff1914cfe22162	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 20V, Positive-QTOF	splash10-03di-0201928000-c8e8d08445442edc15f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 40V, Positive-QTOF	splash10-00ku-0902660000-b5eaa4727f2b0778492f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 10V, Negative-QTOF	splash10-0a4i-0000009000-d8905efb2e958f3584ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 20V, Negative-QTOF	splash10-052f-0100594000-e7aaea178b475f78282d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prodelphinidin B1 40V, Negative-QTOF	splash10-0f6x-1501490000-320d800fb138c993c1e0	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016767

KNApSAcK ID

Not Available

Chemspider ID

30900775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13831065

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Prodelphinidin B1 (HMDB0303615)

MOL for HMDB0303615 (Prodelphinidin B1)

3D MOL for HMDB0303615 (Prodelphinidin B1)

3D SDF for HMDB0303615 (Prodelphinidin B1)

3D-SDF for HMDB0303615 (Prodelphinidin B1)

PDB for HMDB0303615 (Prodelphinidin B1)

3D PDB for HMDB0303615 (Prodelphinidin B1)

SMILES for HMDB0303615 (Prodelphinidin B1)

INCHI for HMDB0303615 (Prodelphinidin B1)

Structure for HMDB0303615 (Prodelphinidin B1)

3D Structure for HMDB0303615 (Prodelphinidin B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra