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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:13:58 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034396

Secondary Accession Numbers

HMDB34396

Metabolite Identification

Common Name

Kaempferol 3-gentiobioside 7-rhamnoside

Description

Kaempferol 3-gentiobioside 7-rhamnoside belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review very few articles have been published on Kaempferol 3-gentiobioside 7-rhamnoside.

Structure

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


  Mrv0541 05061307472D          

 53 58  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 32  1  0  0  0  0
 50 15  1  0  0  0  0
 50 29  1  0  0  0  0
 51 16  1  0  0  0  0
 51 31  1  0  0  0  0
 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END

HMDB0034396
     RDKit          3D
Kaempferol 3-gentiobioside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   10.0353    0.8899    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    1.3522    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.2642    2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.3862    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.9302    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.4135    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.0175    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.5317    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    2.1895    2.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.4287    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.0987    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.3929    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.2301   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7132   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0623   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.6733   -0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -1.4388   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.3929    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.1371    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -0.1775    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747    0.2179    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564    1.5758    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099    1.7834    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691    1.2545    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    2.3617    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    3.1649    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    1.4415    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    0.7351    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    0.5406    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.3381    3.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -1.0639   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.2321   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.1309   -3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -1.8737   -4.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.8224   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.7555   -3.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8254   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -3.0150   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -3.8768   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -4.9698   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -5.2172   -3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8029   -3.2819   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.2644   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.2187    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.3169    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.3103    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    1.5214   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9020    2.5933   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END


  Mrv0541 05061307472D          

 53 58  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 32  1  0  0  0  0
 50 15  1  0  0  0  0
 50 29  1  0  0  0  0
 51 16  1  0  0  0  0
 51 31  1  0  0  0  0
 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034396

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3

> <INCHI_KEY>
QFSDWLPMRWDFID-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.89407083158179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.833263746666666

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737945459564878

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101993231656557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
324.4400000000001

> <JCHEM_REFRACTIVITY>
170.3086000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034396
     RDKit          3D
Kaempferol 3-gentiobioside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   10.0353    0.8899    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    1.3522    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.2642    2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.3862    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.9302    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.4135    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.0175    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.5317    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    2.1895    2.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.4287    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.0987    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.3929    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.2301   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7132   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0623   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.6733   -0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -1.4388   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.3929    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.1371    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -0.1775    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747    0.2179    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564    1.5758    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099    1.7834    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691    1.2545    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    2.3617    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    3.1649    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    1.4415    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    0.7351    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    0.5406    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.3381    3.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -1.0639   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.2321   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.1309   -3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -1.8737   -4.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.8224   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.7555   -3.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8254   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -3.0150   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -3.8768   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -4.9698   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -5.2172   -3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -6.3085   -4.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -4.3526   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -3.2819   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.2644   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.2187    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.3169    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.3103    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    1.5214   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    3.3762    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    4.0090    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3988    2.7660    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    2.7032    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    1.4729    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5631    1.0694    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -0.1684    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.6351    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    0.3905    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.8851    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.0857    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.1620   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -2.5125   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.9845   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -1.9635    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -1.2576    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    1.9731   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291    1.2828   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    2.8803    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501    1.8064    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605    3.0062    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4360    4.1170    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701    2.0990    3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -0.1224    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    1.1952    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -0.3313    4.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -1.7331   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.7803   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.1122   -3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -1.5473   -5.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.8959   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.2801   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -3.7386   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -5.6390   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -7.2217   -3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -4.5729   -3.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.6089   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -0.2421    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    2.7274   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    1.9716   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    4.0647   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    3.7826    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298    3.4069    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9020    2.5933   -0.5302 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 46 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 47  6  1  0
 46 10  1  0
 35 15  1  0
 44 38  1  0
 29 20  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 39 82  1  0
 40 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   15                                                       
CONECT    8   16   34                                                       
CONECT    9   17   47                                                       
CONECT   10    1   19   48                                                  
CONECT   11    2    3   29                                                  
CONECT   12    4    5   35                                                  
CONECT   13    6    7   49                                                  
CONECT   14    6   18   36                                                  
CONECT   15    7   18   50                                                  
CONECT   16    8   20   51                                                  
CONECT   17    9   21   52                                                  
CONECT   18   14   15   22                                                  
CONECT   19   10   23   37                                                  
CONECT   20   16   24   38                                                  
CONECT   21   17   25   39                                                  
CONECT   22   18   30   40                                                  
CONECT   23   19   27   41                                                  
CONECT   24   20   26   42                                                  
CONECT   25   21   28   43                                                  
CONECT   26   24   31   44                                                  
CONECT   27   23   32   45                                                  
CONECT   28   25   33   46                                                  
CONECT   29   11   30   50                                                  
CONECT   30   22   29   53                                                  
CONECT   31   26   47   51                                                  
CONECT   32   27   48   49                                                  
CONECT   33   28   52   53                                                  
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    9   31                                                       
CONECT   48   10   32                                                       
CONECT   49   13   32                                                       
CONECT   50   15   29                                                       
CONECT   51   16   31                                                       
CONECT   52   17   33                                                       
CONECT   53   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0034396
HETATM    1  C1  UNL     1      10.035   0.890   2.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.079   1.352   1.802  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.788   1.264   2.278  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.804   1.386   1.296  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.621   1.930   1.784  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.383   1.413   1.529  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.254   2.017   2.079  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.961   1.532   1.847  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.918   2.189   2.427  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.826   0.429   1.053  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.589  -0.099   0.774  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.483   0.393   1.231  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.524  -1.230  -0.054  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.768  -1.713  -0.311  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.575  -1.062  -1.299  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.725  -0.673  -0.601  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.823  -1.439  -0.940  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.923  -1.393   0.064  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.438  -0.137   0.301  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.458  -0.178   1.233  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.675   0.218   0.727  1.00  0.00           O  
HETATM   22  C14 UNL     1      -7.856   1.576   0.604  1.00  0.00           C  
HETATM   23  C15 UNL     1      -9.310   1.783   0.184  1.00  0.00           C  
HETATM   24  O9  UNL     1     -10.169   1.254   1.150  1.00  0.00           O  
HETATM   25  C16 UNL     1      -7.530   2.362   1.842  1.00  0.00           C  
HETATM   26  O10 UNL     1      -8.586   3.165   2.281  1.00  0.00           O  
HETATM   27  C17 UNL     1      -7.159   1.442   2.999  1.00  0.00           C  
HETATM   28  O11 UNL     1      -8.243   0.735   3.467  1.00  0.00           O  
HETATM   29  C18 UNL     1      -6.050   0.541   2.500  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.693  -0.338   3.511  1.00  0.00           O  
HETATM   31  C19 UNL     1      -4.261  -1.064  -2.323  1.00  0.00           C  
HETATM   32  O13 UNL     1      -4.785   0.232  -2.375  1.00  0.00           O  
HETATM   33  C20 UNL     1      -3.074  -1.131  -3.241  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.398  -1.874  -4.398  1.00  0.00           O  
HETATM   35  C21 UNL     1      -1.909  -1.822  -2.513  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.864  -1.756  -3.474  1.00  0.00           O  
HETATM   37  C22 UNL     1       1.616  -1.825  -0.582  1.00  0.00           C  
HETATM   38  C23 UNL     1       1.630  -3.015  -1.442  1.00  0.00           C  
HETATM   39  C24 UNL     1       0.603  -3.877  -1.652  1.00  0.00           C  
HETATM   40  C25 UNL     1       0.702  -4.970  -2.521  1.00  0.00           C  
HETATM   41  C26 UNL     1       1.868  -5.217  -3.207  1.00  0.00           C  
HETATM   42  O16 UNL     1       1.977  -6.308  -4.078  1.00  0.00           O  
HETATM   43  C27 UNL     1       2.923  -4.353  -3.005  1.00  0.00           C  
HETATM   44  C28 UNL     1       2.803  -3.282  -2.145  1.00  0.00           C  
HETATM   45  O17 UNL     1       2.788  -1.264  -0.278  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.911  -0.219   0.477  1.00  0.00           C  
HETATM   47  C30 UNL     1       4.172   0.317   0.749  1.00  0.00           C  
HETATM   48  C31 UNL     1       7.254   2.310   0.156  1.00  0.00           C  
HETATM   49  O18 UNL     1       7.887   1.521  -0.817  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.135   3.376   0.726  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.432   4.009   1.740  1.00  0.00           O  
HETATM   52  C33 UNL     1       9.399   2.766   1.339  1.00  0.00           C  
HETATM   53  O20 UNL     1      10.361   2.703   0.335  1.00  0.00           O  
HETATM   54  H1  UNL     1      10.996   1.473   2.759  1.00  0.00           H  
HETATM   55  H2  UNL     1       9.563   1.069   3.860  1.00  0.00           H  
HETATM   56  H3  UNL     1      10.338  -0.168   2.752  1.00  0.00           H  
HETATM   57  H4  UNL     1       9.165   0.635   0.957  1.00  0.00           H  
HETATM   58  H5  UNL     1       6.707   0.390   0.841  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.364   2.885   2.702  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.040   2.086   2.443  1.00  0.00           H  
HETATM   61  H8  UNL     1      -0.983  -0.162  -1.618  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.484  -2.512  -0.982  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.780  -1.985  -0.386  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.654  -1.963   0.979  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.587  -1.258   1.541  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.237   1.973  -0.229  1.00  0.00           H  
HETATM   67  H14 UNL     1      -9.529   1.283  -0.768  1.00  0.00           H  
HETATM   68  H15 UNL     1      -9.549   2.880   0.120  1.00  0.00           H  
HETATM   69  H16 UNL     1     -10.950   1.806   1.325  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.661   3.006   1.664  1.00  0.00           H  
HETATM   71  H18 UNL     1      -8.436   4.117   2.026  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.770   2.099   3.800  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.349  -0.122   2.980  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.179   1.195   2.254  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.383  -0.331   4.246  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.100  -1.733  -2.657  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.428   0.780  -1.624  1.00  0.00           H  
HETATM   78  H25 UNL     1      -2.745  -0.112  -3.523  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.874  -1.547  -5.155  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.106  -2.896  -2.397  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.133  -2.280  -4.271  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.318  -3.739  -1.120  1.00  0.00           H  
HETATM   83  H30 UNL     1      -0.141  -5.639  -2.664  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.306  -7.222  -3.726  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.824  -4.573  -3.556  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.657  -2.609  -2.003  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.984  -0.242   0.258  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.351   2.727  -0.292  1.00  0.00           H  
HETATM   89  H36 UNL     1       7.782   1.972  -1.716  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.446   4.065  -0.072  1.00  0.00           H  
HETATM   91  H38 UNL     1       7.814   3.783   2.607  1.00  0.00           H  
HETATM   92  H39 UNL     1       9.730   3.407   2.167  1.00  0.00           H  
HETATM   93  H40 UNL     1       9.902   2.593  -0.530  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7    7   47
CONECT    7    8   59
CONECT    8    9   10   10
CONECT    9   60
CONECT   10   11   46
CONECT   11   12   12   13
CONECT   13   14   37   37
CONECT   14   15
CONECT   15   16   35   61
CONECT   16   17
CONECT   17   18   31   62
CONECT   18   19   63   64
CONECT   19   20
CONECT   20   21   29   65
CONECT   21   22
CONECT   22   23   25   66
CONECT   23   24   67   68
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   29   72
CONECT   28   73
CONECT   29   30   74
CONECT   30   75
CONECT   31   32   33   76
CONECT   32   77
CONECT   33   34   35   78
CONECT   34   79
CONECT   35   36   80
CONECT   36   81
CONECT   37   38   45
CONECT   38   39   39   44
CONECT   39   40   82
CONECT   40   41   41   83
CONECT   41   42   43
CONECT   42   84
CONECT   43   44   44   85
CONECT   44   86
CONECT   45   46
CONECT   46   47   47
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0034396
     RDKit          3D
Kaempferol 3-gentiobioside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   10.0353    0.8899    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    1.3522    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.2642    2.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.3862    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.9302    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.4135    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.0175    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.5317    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    2.1895    2.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.4287    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.0987    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.3929    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.2301   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7132   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0623   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.6733   -0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -1.4388   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.3929    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.1371    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -0.1775    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747    0.2179    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564    1.5758    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099    1.7834    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691    1.2545    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    2.3617    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    3.1649    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    1.4415    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    0.7351    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    0.5406    2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.3381    3.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -1.0639   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.2321   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.1309   -3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -1.8737   -4.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.8224   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.7555   -3.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8254   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -3.0150   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -3.8768   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -4.9698   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -5.2172   -3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -6.3085   -4.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -4.3526   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -3.2819   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.2644   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.2187    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.3169    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.3103    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    1.5214   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    3.3762    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    4.0090    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3988    2.7660    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    2.7032    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    1.4729    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5631    1.0694    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -0.1684    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.6351    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    0.3905    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.8851    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.0857    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.1620   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -2.5125   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.9845   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -1.9635    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -1.2576    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    1.9731   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291    1.2828   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    2.8803    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501    1.8064    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605    3.0062    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4360    4.1170    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701    2.0990    3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -0.1224    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    1.1952    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -0.3313    4.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -1.7331   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.7803   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.1122   -3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -1.5473   -5.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.8959   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.2801   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -3.7386   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -5.6390   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -7.2217   -3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -4.5729   -3.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.6089   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -0.2421    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    2.7274   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    1.9716   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    4.0647   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    3.7826    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298    3.4069    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9020    2.5933   -0.5302 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
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 33 35  1  0
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 13 37  2  0
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 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-3-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Kaempferol 3-gentiobioside-7-rhamnoside	HMDB
Kaempferol 3-glucoside-(1->6)-glucoside-7-alpha-L-rhamnoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

173740-43-7

SMILES

CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3

InChI Key

QFSDWLPMRWDFID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
5-hydroxysteroid
Hydroxysteroid
Naphthofuran
Dihydropyranone
Oxepane
Pyran
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034396)
Cytoplasm (HMDB: HMDB0034396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034396)

Source

Exogenous

Food

Food (HMDB: HMDB0034396)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034396)

Not Available

Nutrient (HMDB: HMDB0034396)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 219 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.04 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.31 m³·mol⁻¹	ChemAxon
Polarizability	72.89 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.315	31661259
DarkChem	[M-H]-	252.825	31661259
DeepCCS	[M+H]+	256.913	30932474
DeepCCS	[M-H]-	254.808	30932474
DeepCCS	[M-2H]-	288.047	30932474
DeepCCS	[M+Na]+	262.663	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	252.3	32859911
AllCCS	[M+NH4]+	252.8	32859911
AllCCS	[M+Na]+	252.9	32859911
AllCCS	[M-H]-	249.6	32859911
AllCCS	[M+Na-2H]-	253.5	32859911
AllCCS	[M+HCOO]-	257.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-gentiobioside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5732.7	Standard polar	33892256
Kaempferol 3-gentiobioside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	6011.5	Standard non polar	33892256
Kaempferol 3-gentiobioside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	6916.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 6V, Negative-QTOF	splash10-0a4i-0020000900-9728c73b69f83c8af233	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 6V, Positive-QTOF	splash10-000i-0090100000-a89a759a6fe7691c6129	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 6V, Positive-QTOF	splash10-000i-0090100000-06818bebcb9d990569d4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 10V, Positive-QTOF	splash10-001c-0240973700-35ec3d9089af742668d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0290640000-0bbb641daa7b869ae911	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 40V, Positive-QTOF	splash10-000i-1390210000-27cc46bc85656b3b49cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-4623543900-aaa5eb3628d6f28177c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 20V, Negative-QTOF	splash10-03el-4943842300-8e6b5971163326d9a274	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 40V, Negative-QTOF	splash10-003r-3393300000-0556128d8f00bb0be39a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 10V, Positive-QTOF	splash10-001i-0000900200-10517cc5e699eb556d40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 20V, Positive-QTOF	splash10-0a60-0000900900-0da80b9212c8797a6bd7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 40V, Positive-QTOF	splash10-001i-0000900000-fa0a1381502338409394	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-0000000900-d13385b73a45e8efc7a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 20V, Negative-QTOF	splash10-0a59-0000500900-3ff9e7da201291d32dfb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-gentiobioside 7-rhamnoside 40V, Negative-QTOF	splash10-001i-0000900000-abb355a49e49ff0660f2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012785

KNApSAcK ID

C00005234

Chemspider ID

24785693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74428193

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Kaempferol 3-gentiobioside 7-rhamnoside (HMDB0034396)

MOL for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

3D MOL for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

3D SDF for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

3D-SDF for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

PDB for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

3D PDB for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

SMILES for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

INCHI for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

Structure for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

3D Structure for HMDB0034396 (Kaempferol 3-gentiobioside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra