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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:08:17 UTC

Update Date

2021-09-24 03:08:17 UTC

HMDB ID

HMDB0303597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Multiflorin B

Description

Multiflorin b is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Multiflorin b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Multiflorin b can be found in peach, which makes multiflorin b a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241219472D          

 42 46  0  0  0  0            999 V2000
   -1.0725   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.2688    0.0000 O   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
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0303597
     RDKit          3D
Multiflorin B
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.8213   -0.4692    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1660    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.1500   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.1660   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.3659   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.3274   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.1707    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.4570    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -2.5128    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -3.6822    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.8335    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -5.0039    2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -2.7871    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.6436    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.5527    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    1.7109    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.3689    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    3.5986    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    4.2535    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    4.1586   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    3.5314   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    4.1443   -2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.2860   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.5766   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.0237   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.0240   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.6803   -3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.5590   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.6312   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.5535   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.1678   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.8413   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.0043   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -0.1749   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    0.8745   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    0.6920   -2.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.1240    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479   -0.1691    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.6723    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.2204    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.6521    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -2.4355    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.6168    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6165    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.8285    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2448    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.7762   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4415   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -4.4933    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -5.0614    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -2.8727    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.8397    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    1.8706    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    4.8863    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    5.1328   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    3.8656   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.0580   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.3436   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.8463   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.4019   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.3502   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.5675   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217   -1.1535   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6579   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.8938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161   -0.0009   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    1.2181    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768    0.5726    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -1.1855    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0964    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -2.3282    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -2.3566    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30  2  1  0
 41 32  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 32 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
M  END


  Mrv0541 02241219472D          

 42 46  0  0  0  0            999 V2000
   -1.0725   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.2688    0.0000 O   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
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303597

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3

> <INCHI_KEY>
ZCSDEGFPWXFQLB-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.914734523427754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142432126843

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889722096167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575127186

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.16419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303597
     RDKit          3D
Multiflorin B
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.8213   -0.4692    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1660    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.1500   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.1660   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.3659   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.3274   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.1707    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.4570    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -2.5128    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -3.6822    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.8335    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -5.0039    2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -2.7871    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.6436    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.5527    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    1.7109    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.3689    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    3.5986    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    4.2535    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    4.1586   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    3.5314   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    4.1443   -2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.2860   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.5766   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.0237   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.0240   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.6803   -3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.5590   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.6312   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.5535   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.1678   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.8413   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.0043   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -0.1749   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    0.8745   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    0.6920   -2.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.1240    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479   -0.1691    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.6723    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.2204    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.6521    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -2.4355    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.6168    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6165    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.8285    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2448    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.7762   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4415   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -4.4933    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -5.0614    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -2.8727    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.8397    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    1.8706    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    4.8863    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    5.1328   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    3.8656   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.0580   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.3436   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.8463   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.4019   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.3502   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.5675   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217   -1.1535   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6579   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.8938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161   -0.0009   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    1.2181    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768    0.5726    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -1.1855    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0964    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -2.3282    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -2.3566    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30  2  1  0
 41 32  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 32 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  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  O   UNK     0      -2.002  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -5.005   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.002  -5.775   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.669  -1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.669  -5.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.001  -3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.001  -5.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.336  -5.775   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.334  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.999  -5.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667  -5.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667  -7.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999  -8.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.666  -8.085   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.667  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.002   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.667   3.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.999   4.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.999   5.775   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.667   6.545   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.334  -1.155   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.999   1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.334   1.925   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.001   6.545   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.666   5.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.334   6.545   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.334   8.085   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.334   3.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.666   4.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.001   3.465   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.336   4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   25                                                       
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   22   31   33                                                  
CONECT   33   26   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   40                                                  
CONECT   37   29   36   38                                                  
CONECT   38   37                                                            
CONECT   39   28   40                                                       
CONECT   40   36   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0303597
HETATM    1  C1  UNL     1      -0.821  -0.469   1.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.748  -1.166   0.146  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.538  -1.150  -0.250  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.975  -0.166  -1.068  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.316  -0.366  -1.434  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.396   0.327  -0.954  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.170  -0.171   0.051  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.009  -1.457   0.728  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.271  -2.513   0.248  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.140  -3.682   0.994  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.732  -3.833   2.222  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.603  -5.004   2.973  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.476  -2.787   2.718  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.599  -1.644   1.981  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.208   0.553   0.505  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.560   1.711   0.067  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.662   2.369   0.621  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.030   3.599   0.151  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.126   4.254   0.701  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.303   4.159  -0.861  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.194   3.531  -1.441  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.513   4.144  -2.445  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.819   2.286  -0.965  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.748   1.577  -1.455  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.058   2.024  -2.360  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.038  -0.024  -2.232  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.491   0.680  -3.301  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.248   0.559  -1.626  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.900   1.631  -0.808  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.770  -0.553  -0.730  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.927  -0.168  -0.056  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.057  -0.841  -0.477  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.991   0.004  -1.052  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.275  -0.175  -0.600  1.00  0.00           C  
HETATM   35  C24 UNL     1      -7.147   0.874  -1.271  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.077   0.692  -2.669  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.306   0.124   0.887  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.548  -0.169   1.451  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.254  -0.672   1.637  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.221   0.220   1.949  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.665  -1.652   0.623  1.00  0.00           C  
HETATM   42  O15 UNL     1      -3.752  -2.435   1.283  1.00  0.00           O  
HETATM   43  H1  UNL     1      -0.915   0.617   1.288  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.148  -0.617   2.004  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.681  -0.829   2.094  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.006  -2.245   0.377  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.861   0.776  -0.441  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.807  -2.441  -0.735  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.551  -4.493   0.586  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.830  -5.061   3.617  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.957  -2.873   3.683  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.194  -0.840   2.410  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.202   1.871   1.426  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.046   4.886   1.495  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.565   5.133  -1.260  1.00  0.00           H  
HETATM   56  H14 UNL     1       3.750   3.866  -2.943  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.269  -1.058  -2.558  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.016   0.344  -4.126  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.960   0.846  -2.396  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.651   2.402  -1.409  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.110  -1.350  -1.461  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.766  -1.567  -1.294  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.722  -1.153  -0.851  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.204   0.658  -0.991  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.887   1.894  -0.988  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.416  -0.001  -2.907  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.146   1.218   1.001  1.00  0.00           H  
HETATM   68  H26 UNL     1      -8.177   0.573   1.398  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.658  -1.185   2.522  1.00  0.00           H  
HETATM   70  H28 UNL     1      -4.327   1.096   1.514  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.457  -2.328   0.232  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.844  -2.357   2.265  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   30   46
CONECT    3    4
CONECT    4    5   26   47
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12   13
CONECT   12   50
CONECT   13   14   14   51
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   53
CONECT   18   19   20   20
CONECT   19   54
CONECT   20   21   55
CONECT   21   22   23   23
CONECT   22   56
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   32
CONECT   32   33   41   62
CONECT   33   34
CONECT   34   35   37   63
CONECT   35   36   64   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0303597
     RDKit          3D
Multiflorin B
 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.8213   -0.4692    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1660    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.1500   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.1660   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.3659   -1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.3274   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -0.1707    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.4570    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -2.5128    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -3.6822    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.8335    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -5.0039    2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -2.7871    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.6436    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.5527    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    1.7109    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.3689    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    3.5986    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    4.2535    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    4.1586   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    3.5314   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    4.1443   -2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.2860   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.5766   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.0237   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.0240   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.6803   -3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.5590   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.6312   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.5535   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.1678   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.8413   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.0043   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -0.1749   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    0.8745   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    0.6920   -2.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.1240    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479   -0.1691    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -0.6723    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.2204    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.6521    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -2.4355    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.6168    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6165    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.8285    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2448    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.7762   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4415   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -4.4933    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -5.0614    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -2.8727    3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.8397    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    1.8706    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    4.8863    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    5.1328   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    3.8656   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.0580   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.3436   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.8463   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    2.4019   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.3502   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.5675   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217   -1.1535   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    0.6579   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.8938   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161   -0.0009   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    1.2181    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768    0.5726    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -1.1855    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0964    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -2.3282    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -2.3566    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30  2  1  0
 41 32  1  0
 24  6  1  0
 14  8  1  0
 23 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 32 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3

InChI Key

ZCSDEGFPWXFQLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Peach (FooDB: FOOD00149)

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	0.09	ALOGPS
logP	-0.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	55.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.428	32859911
AllCCS	[M+H-H2O]+	229.116	32859911
AllCCS	[M+Na]+	231.941	32859911
AllCCS	[M+NH4]+	231.608	32859911
AllCCS	[M-H]-	224.988	32859911
AllCCS	[M+Na-2H]-	227.033	32859911
AllCCS	[M+HCOO]-	229.421	32859911
DeepCCS	[M+H]+	229.456	30932474
DeepCCS	[M-H]-	227.254	30932474
DeepCCS	[M-2H]-	260.495	30932474
DeepCCS	[M+Na]+	235.324	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 10V, Positive-QTOF	splash10-000i-0190760000-2743e3800f3391eef690	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 20V, Positive-QTOF	splash10-000i-0190200000-2341f52f6abd49ded671	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 40V, Positive-QTOF	splash10-000i-0590100000-52553593997f64a08655	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 10V, Negative-QTOF	splash10-000l-2381590000-7805b775a9e5741a9d51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 20V, Negative-QTOF	splash10-000i-1290310000-002ca40eeef1080ce46e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 40V, Negative-QTOF	splash10-000i-2390000000-092be3f5ffa9e03026a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 20V, Positive-QTOF	splash10-0002-0000090000-487aa33a27922fbbaffa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 40V, Positive-QTOF	splash10-0uxs-1900140000-42ad989b838b43e079fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 10V, Negative-QTOF	splash10-0006-0000090000-f07625f0a220643693b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 20V, Negative-QTOF	splash10-0006-0300090000-3b659c88f74f107e60fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin B 40V, Negative-QTOF	splash10-0gvo-2910020000-2d25824bba76e92559d6	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

FDB016492

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981676

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 Multiflorin B (HMDB0303597)

MOL for HMDB0303597 (Multiflorin B)

3D MOL for HMDB0303597 (Multiflorin B)

3D SDF for HMDB0303597 (Multiflorin B)

3D-SDF for HMDB0303597 (Multiflorin B)

PDB for HMDB0303597 (Multiflorin B)

3D PDB for HMDB0303597 (Multiflorin B)

SMILES for HMDB0303597 (Multiflorin B)

INCHI for HMDB0303597 (Multiflorin B)

Structure for HMDB0303597 (Multiflorin B)

3D Structure for HMDB0303597 (Multiflorin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra