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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:50:40 UTC

Update Date

2021-09-24 10:50:40 UTC

HMDB ID

HMDB0304576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

kaempferide 3-glucoside-7-rhamnoside

Description

1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Based on a literature review very few articles have been published on 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol.

Structure

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


  Mrv1652308141918272D          

 46 50  0  0  0  0            999 V2000
    1.6931    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
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 29 21  2  0  0  0  0
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 33 25  2  0  0  0  0
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 37 30  1  0  0  0  0
 38  1  1  0  0  0  0
 38 21  1  0  0  0  0
 39  2  1  0  0  0  0
 39 22  1  0  0  0  0
 40  3  1  0  0  0  0
 40 23  1  0  0  0  0
 41  4  1  0  0  0  0
 41 24  1  0  0  0  0
 42  5  1  0  0  0  0
 42 25  1  0  0  0  0
 43  6  1  0  0  0  0
 43 26  1  0  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 14  1  0  0  0  0
 45 32  1  0  0  0  0
 46 27  1  0  0  0  0
 46 33  1  0  0  0  0
M  END

HMDB0304576
     RDKit          3D
kaempferide 3-glucoside-7-rhamnoside
 86 90  0  0  0  0  0  0  0  0999 V2000
   -9.1568    1.3900   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246    0.7839   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2705    0.1137   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.0112   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -0.6475   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -0.7447   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -2.0046   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.3746   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.6495   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    2.7674   -1.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.3044   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.3685    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9947    0.1929   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.1501   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -1.2608    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2482   -2.6799    1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3106   -0.9745    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 86  1  0
M  END


  Mrv1652308141918272D          

 46 50  0  0  0  0            999 V2000
    1.6931    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
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 25 11  1  0  0  0  0
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 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
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 32 20  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  1  0  0  0  0
 34 13  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38  1  1  0  0  0  0
 38 21  1  0  0  0  0
 39  2  1  0  0  0  0
 39 22  1  0  0  0  0
 40  3  1  0  0  0  0
 40 23  1  0  0  0  0
 41  4  1  0  0  0  0
 41 24  1  0  0  0  0
 42  5  1  0  0  0  0
 42 25  1  0  0  0  0
 43  6  1  0  0  0  0
 43 26  1  0  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 14  1  0  0  0  0
 45 32  1  0  0  0  0
 46 27  1  0  0  0  0
 46 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304576

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3

> <INCHI_KEY>
CQPUHIMEOUJAQQ-UHFFFAOYSA-N

> <FORMULA>
C33H40O13

> <MOLECULAR_WEIGHT>
644.67

> <EXACT_MASS>
644.246891348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.86725517624507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9532064523333323

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.602960879438509

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.000933921897039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898443562500887

> <JCHEM_POLAR_SURFACE_AREA>
163.98999999999998

> <JCHEM_REFRACTIVITY>
163.9538

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304576
     RDKit          3D
kaempferide 3-glucoside-7-rhamnoside
 86 90  0  0  0  0  0  0  0  0999 V2000
   -9.1568    1.3900   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246    0.7839   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2705    0.1137   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.0112   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -0.6475   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -0.7447   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -2.0046   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.3746   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.6495   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    2.7674   -1.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.3044   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.3685    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7334    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.9624   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -3.1074   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.6560    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.5249    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.7385    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    2.0587    1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.9999    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.8655    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    0.1929   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.1501   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -1.2608    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -1.5560    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -2.6799    1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -3.5752    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7222    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -0.9745    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256    0.3997   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    1.2920   -0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    2.4444   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    0.6752   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.8145   -1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.8700   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.1428    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    1.6142    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.5656    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.6909    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.9469    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -1.2280    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -1.1301    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -1.7032    1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649   -2.3943    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620   -0.4634    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7031   -0.3877    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9308    0.6156   -3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0624    1.9679   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3291    2.1173   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    0.4995   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -0.5484   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -2.5552   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.2926   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.4711   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    1.7338   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    3.4609   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -3.9760   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.3533    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -2.8970   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.5783    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    0.7834    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.9459   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.6445   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    1.1627    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    0.9702   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -1.9194    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -3.0590    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -4.2271    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783   -4.2666    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -1.8002    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    3.1126   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336    2.0548   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122    3.0055   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.5430   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.9776   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5528   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -0.7819    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    2.5904    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    4.7732    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    4.2108    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3648   -1.7570    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -2.8635    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531   -1.6551    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -3.2069    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8275   -0.8175    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 46 86  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       3.160  15.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.125  12.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.666  -8.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.985   5.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.575  11.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.606  12.991   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.588  11.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.112  12.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.033   8.597   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.143  13.815   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.130  14.456   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.094  10.886   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.190  -6.940   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
CONECT    1   38                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   16   21                                                       
CONECT    8   16   22                                                       
CONECT    9   17   23                                                       
CONECT   10   17   24                                                       
CONECT   11   18   25                                                       
CONECT   12   18   26                                                       
CONECT   13   27   34                                                       
CONECT   14   19   45                                                       
CONECT   15   20   44                                                       
CONECT   16    7    8   28                                                  
CONECT   17    9   10   31                                                  
CONECT   18   11   12   32                                                  
CONECT   19   14   20   31                                                  
CONECT   20   15   19   32                                                  
CONECT   21    7   29   38                                                  
CONECT   22    8   29   39                                                  
CONECT   23    9   30   40                                                  
CONECT   24   10   30   41                                                  
CONECT   25   11   33   42                                                  
CONECT   26   12   33   43                                                  
CONECT   27   13   28   46                                                  
CONECT   28   16   27   35                                                  
CONECT   29   21   22   36                                                  
CONECT   30   23   24   37                                                  
CONECT   31   17   19   44                                                  
CONECT   32   18   20   45                                                  
CONECT   33   25   26   46                                                  
CONECT   34   13                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38    1   21                                                       
CONECT   39    2   22                                                       
CONECT   40    3   23                                                       
CONECT   41    4   24                                                       
CONECT   42    5   25                                                       
CONECT   43    6   26                                                       
CONECT   44   15   31                                                       
CONECT   45   14   32                                                       
CONECT   46   27   33                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0304576
HETATM    1  C1  UNL     1      -9.157   1.390  -3.029  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.325   0.784  -1.762  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.271   0.114  -1.172  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.024   0.011  -1.791  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.976  -0.648  -1.216  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.675  -0.745  -1.899  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.118  -2.005  -1.826  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.717   0.375  -1.468  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.410   1.649  -1.902  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.639   2.767  -1.859  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.283   0.304  -0.172  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.957   0.369   0.208  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.100  -0.733   0.179  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.588  -1.962  -0.249  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.761  -3.107  -0.293  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.231  -0.656   0.564  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.763   0.525   0.994  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.137   0.739   1.396  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.474   2.059   1.040  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.388   2.000   0.009  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.290   0.865   0.517  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.995   0.193  -0.612  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.357  -0.150  -0.192  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.671  -1.261   0.550  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.962  -1.556   0.939  1.00  0.00           C  
HETATM   26  O7  UNL     1       8.248  -2.680   1.683  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.224  -3.575   2.073  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.996  -0.722   0.584  1.00  0.00           C  
HETATM   29  O8  UNL     1      10.311  -0.975   0.952  1.00  0.00           O  
HETATM   30  C22 UNL     1       8.726   0.400  -0.157  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.717   1.292  -0.554  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.431   2.444  -1.315  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.433   0.675  -0.534  1.00  0.00           C  
HETATM   34  O10 UNL     1       4.228  -0.815  -1.098  1.00  0.00           O  
HETATM   35  C25 UNL     1       3.032  -0.870  -0.370  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.202  -0.143   0.898  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.087   1.614   1.024  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.413   1.566   0.648  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.224   2.691   0.704  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.749   3.947   1.150  1.00  0.00           C  
HETATM   41  C30 UNL     1      -6.165  -1.228   0.018  1.00  0.00           C  
HETATM   42  C31 UNL     1      -7.413  -1.130   0.645  1.00  0.00           C  
HETATM   43  O12 UNL     1      -7.637  -1.703   1.885  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.565  -2.394   2.504  1.00  0.00           C  
HETATM   45  C33 UNL     1      -8.462  -0.463   0.056  1.00  0.00           C  
HETATM   46  O13 UNL     1      -9.703  -0.388   0.720  1.00  0.00           O  
HETATM   47  H1  UNL     1      -8.931   0.616  -3.757  1.00  0.00           H  
HETATM   48  H2  UNL     1     -10.062   1.968  -3.309  1.00  0.00           H  
HETATM   49  H3  UNL     1      -8.329   2.117  -2.991  1.00  0.00           H  
HETATM   50  H4  UNL     1      -6.962   0.499  -2.764  1.00  0.00           H  
HETATM   51  H5  UNL     1      -4.808  -0.548  -3.010  1.00  0.00           H  
HETATM   52  H6  UNL     1      -4.393  -2.555  -1.073  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.822   0.293  -2.147  1.00  0.00           H  
HETATM   54  H8  UNL     1      -4.702   1.471  -2.977  1.00  0.00           H  
HETATM   55  H9  UNL     1      -5.346   1.734  -1.281  1.00  0.00           H  
HETATM   56  H10 UNL     1      -4.015   3.461  -2.456  1.00  0.00           H  
HETATM   57  H11 UNL     1      -1.282  -3.976  -0.744  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.311  -3.353   0.699  1.00  0.00           H  
HETATM   59  H13 UNL     1       0.114  -2.897  -0.972  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.797  -1.578   0.515  1.00  0.00           H  
HETATM   61  H15 UNL     1       2.126   0.783   2.538  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.927   2.946  -0.079  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.915   1.644  -0.932  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.918   1.163   1.352  1.00  0.00           H  
HETATM   65  H19 UNL     1       5.065   0.970  -1.440  1.00  0.00           H  
HETATM   66  H20 UNL     1       5.850  -1.919   0.826  1.00  0.00           H  
HETATM   67  H21 UNL     1       6.319  -3.059   2.454  1.00  0.00           H  
HETATM   68  H22 UNL     1       6.878  -4.227   1.245  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.578  -4.267   2.884  1.00  0.00           H  
HETATM   70  H24 UNL     1      10.569  -1.800   1.505  1.00  0.00           H  
HETATM   71  H25 UNL     1      10.296   3.113  -1.413  1.00  0.00           H  
HETATM   72  H26 UNL     1       9.134   2.055  -2.331  1.00  0.00           H  
HETATM   73  H27 UNL     1       8.612   3.006  -0.849  1.00  0.00           H  
HETATM   74  H28 UNL     1       7.228   1.543  -1.109  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.953  -1.978  -0.120  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.245  -0.553  -1.045  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.552  -0.782   1.745  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.283   2.590   1.363  1.00  0.00           H  
HETATM   79  H33 UNL     1      -2.431   4.773   0.829  1.00  0.00           H  
HETATM   80  H34 UNL     1      -0.760   4.211   0.702  1.00  0.00           H  
HETATM   81  H35 UNL     1      -1.597   3.973   2.254  1.00  0.00           H  
HETATM   82  H36 UNL     1      -5.365  -1.757   0.509  1.00  0.00           H  
HETATM   83  H37 UNL     1      -6.888  -2.864   3.457  1.00  0.00           H  
HETATM   84  H38 UNL     1      -5.753  -1.655   2.644  1.00  0.00           H  
HETATM   85  H39 UNL     1      -6.171  -3.207   1.859  1.00  0.00           H  
HETATM   86  H40 UNL     1      -9.828  -0.817   1.624  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    8   51
CONECT    7   52
CONECT    8    9   11   53
CONECT    9   10   54   55
CONECT   10   56
CONECT   11   12
CONECT   12   13   13   38
CONECT   13   14   16
CONECT   14   15
CONECT   15   57   58   59
CONECT   16   17   17   60
CONECT   17   18   37
CONECT   18   19   36   61
CONECT   19   20
CONECT   20   21   62   63
CONECT   21   22   36   64
CONECT   22   23   34   65
CONECT   23   24   24   33
CONECT   24   25   66
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   29   30
CONECT   29   70
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   71   72   73
CONECT   33   74
CONECT   34   35
CONECT   35   36   75   76
CONECT   36   77
CONECT   37   38   38   78
CONECT   38   39
CONECT   39   40
CONECT   40   79   80   81
CONECT   41   42   82
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   83   84   85
CONECT   45   46
CONECT   46   86
END

HMDB0304576
     RDKit          3D
kaempferide 3-glucoside-7-rhamnoside
 86 90  0  0  0  0  0  0  0  0999 V2000
   -9.1568    1.3900   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3246    0.7839   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2705    0.1137   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.0112   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -0.6475   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -0.7447   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -2.0046   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.3746   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.6495   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    2.7674   -1.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.3044   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.3685    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7334    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.9624   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -3.1074   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.6560    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.5249    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.7385    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    2.0587    1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.9999    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.8655    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    0.1929   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.1501   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -1.2608    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -1.5560    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -2.6799    1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -3.5752    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7222    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -0.9745    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256    0.3997   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    1.2920   -0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    2.4444   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    0.6752   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.8145   -1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.8700   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.1428    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    1.6142    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.5656    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.6909    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.9469    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653   -1.2280    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -1.1301    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -1.7032    1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649   -2.3943    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620   -0.4634    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7031   -0.3877    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₃

Average Molecular Weight

644.67

Monoisotopic Molecular Weight

644.246891348

IUPAC Name

1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

Traditional Name

1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3

InChI Key

CQPUHIMEOUJAQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Furofuran
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lignan (CHEBI:86933 )

Ontology

Not Available

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	1.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.95 m³·mol⁻¹	ChemAxon
Polarizability	66.87 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]+	246.746	32859911
AllCCS	[M+H-H2O]+	245.636	32859911
AllCCS	[M+Na]+	248.019	32859911
AllCCS	[M+NH4]+	247.74	32859911
AllCCS	[M-H]-	246.203	32859911
AllCCS	[M+Na-2H]-	249.474	32859911
AllCCS	[M+HCOO]-	253.19	32859911
DeepCCS	[M+H]+	236.906	30932474
DeepCCS	[M-H]-	234.592	30932474
DeepCCS	[M-2H]-	267.833	30932474
DeepCCS	[M+Na]+	242.819	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 - kaempferide 3-glucoside-7-rhamnoside 10V, Negative-QTOF	splash10-0006-0100209000-e9cf9933224de197278e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferide 3-glucoside-7-rhamnoside 20V, Negative-QTOF	splash10-029m-1311194000-354fe36dcc35cdf37fd8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferide 3-glucoside-7-rhamnoside 40V, Negative-QTOF	splash10-0hg6-3475977000-b7de7e672d6150510a59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferide 3-glucoside-7-rhamnoside 10V, Positive-QTOF	splash10-056r-0390408000-cd2d13a49af9505356bd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferide 3-glucoside-7-rhamnoside 20V, Positive-QTOF	splash10-0c29-2690414000-1158f2ac6ddead153216	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - kaempferide 3-glucoside-7-rhamnoside 40V, Positive-QTOF	splash10-0pxu-6930101000-e61b658d6f883ca21d57	2021-10-22	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

FDB093516

KNApSAcK ID

Not Available

Chemspider ID

10254238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21627706

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 kaempferide 3-glucoside-7-rhamnoside (HMDB0304576)

MOL for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

3D MOL for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

3D SDF for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

3D-SDF for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

PDB for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

3D PDB for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

SMILES for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

INCHI for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

Structure for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

3D Structure for HMDB0304576 (kaempferide 3-glucoside-7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra