Hmdb loader

Showing metabocard for Kanokoside D (HMDB0036105)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:18 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036105
Secondary Accession Numbers
  • HMDB36105
Metabolite Identification
Common NameKanokoside D
DescriptionKanokoside D belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Kanokoside D.
Structure
Data?1563862821
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036105 (Kanokoside D)

  Mrv0541 05061308532D          

 43 46  0  0  0  0            999 V2000
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4223    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
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 11  7  2  0  0  0  0
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 12 11  1  0  0  0  0
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 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 25  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036105 (Kanokoside D)

HMDB0036105
     RDKit          3D
Kanokoside D
 87 90  0  0  0  0  0  0  0  0999 V2000
    7.3622    2.9867    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    2.3700   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    3.2485   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.9784   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    0.9451   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    1.1900   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    0.6102   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.5396   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    1.6154   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.4237    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.2413    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.0696    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.8866    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2403   -0.5627   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 84  1  0
 41 85  1  0
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 43 87  1  0
M  END
Download

3D SDF for HMDB0036105 (Kanokoside D)

  Mrv0541 05061308532D          

 43 46  0  0  0  0            999 V2000
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 39  8  1  0  0  0  0
 39 26  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036105

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3

> <INCHI_KEY>
AKTRFOPOAKDICT-UHFFFAOYSA-N

> <FORMULA>
C27H44O16

> <MOLECULAR_WEIGHT>
624.6287

> <EXACT_MASS>
624.26293536

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
63.438349635511315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-3.9815451260000003

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431579378452827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91001440464051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869166235899079

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
139.93399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036105 (Kanokoside D)

HMDB0036105
     RDKit          3D
Kanokoside D
 87 90  0  0  0  0  0  0  0  0999 V2000
    7.3622    2.9867    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    2.3700   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    3.2485   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.9784   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    0.9451   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    1.1900   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    0.6102   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.5396   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    1.6154   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    1.4237    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.2413    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.0696    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.8866    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.7210    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.3748    1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.4662    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -0.9402    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -0.0661    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8296    0.4052    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.0216   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0062    0.4494    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9276   -0.1970   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448    0.1428   -2.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0617    1.9553   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.5717    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    2.5438   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443    3.8993    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.9117    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    2.2994    2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -2.2303   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.8893   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.9041   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.6299   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.8996   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -3.0690    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -0.7758    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.1855    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -2.9709   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -4.0109    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -1.9923   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -2.2745   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -2.0776    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.7000   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    3.4152    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    3.7521   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.2008    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    2.2572   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    2.7095   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882    4.1502   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    3.6437   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    0.3817   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    0.5053   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    0.7647   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    2.2548    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.0381    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -0.1239    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    0.1693    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -2.1846    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -1.8000    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.5122    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -0.0433    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2987    0.1868    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814   -1.3119   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933    0.0047   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7891   -0.5980   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6399    2.2019   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    3.5336    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    2.3491   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    4.3625   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    2.3352    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    3.2505    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -3.3277    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -2.4278   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -2.6781   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.3976   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.9471   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -3.7953    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.4818    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.5323    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.3160    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -3.4134   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.9542    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -2.2117   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.8516   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -3.3981   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -2.7111    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -0.5627   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43  8  1  0
 34 14  1  0
 43 36  1  0
 28 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  8 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
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 27 69  1  0
 28 70  1  0
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 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
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 35 77  1  0
 36 78  1  0
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 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
M  END
Download

PDB for HMDB0036105 (Kanokoside D)

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       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.789  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.123  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.123  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.789  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.455  11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.123  16.170   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.456  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.456  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.787   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.789   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.787   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.122  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.455  13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.788   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   10   17                                                       
CONECT    4   12   14                                                       
CONECT    5   13   28                                                       
CONECT    6   15   29                                                       
CONECT    7   11   38                                                       
CONECT    8   11   39                                                       
CONECT    9   16   40                                                       
CONECT   10    1    2    3                                                  
CONECT   11    7    8   12                                                  
CONECT   12    4   11   18                                                  
CONECT   13    5   14   18                                                  
CONECT   14    4   13   30                                                  
CONECT   15    6   19   41                                                  
CONECT   16    9   20   42                                                  
CONECT   17    3   31   43                                                  
CONECT   18   12   13   25                                                  
CONECT   19   15   21   32                                                  
CONECT   20   16   22   33                                                  
CONECT   21   19   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   18   38   43                                                  
CONECT   26   24   39   42                                                  
CONECT   27   23   40   41                                                  
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30   14                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    7   25                                                       
CONECT   39    8   26                                                       
CONECT   40    9   27                                                       
CONECT   41   15   27                                                       
CONECT   42   16   26                                                       
CONECT   43   17   25                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END
Download

3D PDB for HMDB0036105 (Kanokoside D)

COMPND    HMDB0036105
HETATM    1  C1  UNL     1       7.362   2.987   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.262   2.370  -0.787  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.319   3.248  -2.009  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.761   0.978  -1.083  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.381   0.945  -1.578  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.020   1.190  -2.747  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.369   0.610  -0.667  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.025   0.540  -0.995  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.366   1.615  -0.311  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.361   1.424   0.612  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.193   0.241   1.244  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.136   0.070   2.201  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.170  -0.887   1.976  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.587  -0.721   0.842  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.914  -0.375   1.145  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.747  -1.466   1.225  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.138  -0.940   1.575  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.578  -0.066   0.588  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.830   0.405   0.897  1.00  0.00           C  
HETATM   20  O7  UNL     1      -6.721  -0.022  -0.098  1.00  0.00           O  
HETATM   21  C14 UNL     1      -8.006   0.449   0.167  1.00  0.00           C  
HETATM   22  C15 UNL     1      -8.928  -0.197  -0.840  1.00  0.00           C  
HETATM   23  O8  UNL     1      -8.545   0.143  -2.125  1.00  0.00           O  
HETATM   24  C16 UNL     1      -8.062   1.955  -0.024  1.00  0.00           C  
HETATM   25  O9  UNL     1      -8.700   2.572   1.041  1.00  0.00           O  
HETATM   26  C17 UNL     1      -6.665   2.544  -0.103  1.00  0.00           C  
HETATM   27  O10 UNL     1      -6.744   3.899   0.119  1.00  0.00           O  
HETATM   28  C18 UNL     1      -5.839   1.912   1.007  1.00  0.00           C  
HETATM   29  O11 UNL     1      -6.378   2.299   2.223  1.00  0.00           O  
HETATM   30  C19 UNL     1      -2.912  -2.230  -0.065  1.00  0.00           C  
HETATM   31  O12 UNL     1      -4.083  -1.889  -0.741  1.00  0.00           O  
HETATM   32  C20 UNL     1      -1.749  -1.904  -0.976  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.977  -0.630  -1.491  1.00  0.00           O  
HETATM   34  C21 UNL     1      -0.511  -1.900  -0.065  1.00  0.00           C  
HETATM   35  O14 UNL     1      -0.658  -3.069   0.715  1.00  0.00           O  
HETATM   36  C22 UNL     1       3.205  -0.776   0.883  1.00  0.00           C  
HETATM   37  C23 UNL     1       2.870  -2.185   1.145  1.00  0.00           C  
HETATM   38  C24 UNL     1       3.136  -2.971  -0.101  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.995  -4.011   0.202  1.00  0.00           O  
HETATM   40  C25 UNL     1       3.778  -1.992  -1.094  1.00  0.00           C  
HETATM   41  C26 UNL     1       5.234  -2.275  -1.082  1.00  0.00           C  
HETATM   42  O16 UNL     1       5.754  -2.078   0.201  1.00  0.00           O  
HETATM   43  C27 UNL     1       3.298  -0.700  -0.630  1.00  0.00           C  
HETATM   44  H1  UNL     1       7.981   3.415   1.098  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.683   3.752  -0.150  1.00  0.00           H  
HETATM   46  H3  UNL     1       6.693   2.201   0.724  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.289   2.257  -0.376  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.041   2.709  -2.936  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.688   4.150  -1.840  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.357   3.644  -2.151  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.861   0.382  -0.165  1.00  0.00           H  
HETATM   52  H9  UNL     1       8.426   0.505  -1.848  1.00  0.00           H  
HETATM   53  H10 UNL     1       3.884   0.765  -2.066  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.694   2.255   0.827  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.586   1.038   2.319  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.555  -0.124   3.229  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.202   0.169   0.301  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.481  -2.185   2.021  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.860  -1.800   1.568  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.184  -0.512   2.583  1.00  0.00           H  
HETATM   61  H18 UNL     1      -6.166  -0.043   1.876  1.00  0.00           H  
HETATM   62  H19 UNL     1      -8.299   0.187   1.196  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.781  -1.312  -0.747  1.00  0.00           H  
HETATM   64  H21 UNL     1      -9.993   0.005  -0.650  1.00  0.00           H  
HETATM   65  H22 UNL     1      -8.789  -0.598  -2.744  1.00  0.00           H  
HETATM   66  H23 UNL     1      -8.640   2.202  -0.933  1.00  0.00           H  
HETATM   67  H24 UNL     1      -8.808   3.534   0.782  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.209   2.349  -1.096  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.706   4.363  -0.771  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.799   2.335   0.932  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.625   3.250   2.234  1.00  0.00           H  
HETATM   72  H29 UNL     1      -2.909  -3.328   0.097  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.862  -2.428  -0.444  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.656  -2.678  -1.749  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.405  -0.398  -2.248  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.344  -1.947  -0.741  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.899  -3.795   0.072  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.206  -0.482   1.336  1.00  0.00           H  
HETATM   79  H36 UNL     1       3.575  -2.532   1.980  1.00  0.00           H  
HETATM   80  H37 UNL     1       1.846  -2.316   1.522  1.00  0.00           H  
HETATM   81  H38 UNL     1       2.229  -3.413  -0.559  1.00  0.00           H  
HETATM   82  H39 UNL     1       4.396  -3.954   1.098  1.00  0.00           H  
HETATM   83  H40 UNL     1       3.350  -2.212  -2.105  1.00  0.00           H  
HETATM   84  H41 UNL     1       5.828  -1.852  -1.889  1.00  0.00           H  
HETATM   85  H42 UNL     1       5.329  -3.398  -1.231  1.00  0.00           H  
HETATM   86  H43 UNL     1       6.468  -2.711   0.421  1.00  0.00           H  
HETATM   87  H44 UNL     1       2.240  -0.563  -0.999  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48   49   50
CONECT    4    5   51   52
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   43   53
CONECT    9   10
CONECT   10   11   11   54
CONECT   11   12   36
CONECT   12   13   55   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16
CONECT   16   17   30   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   20   28   61
CONECT   20   21
CONECT   21   22   24   62
CONECT   22   23   63   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   43   78
CONECT   37   38   79   80
CONECT   38   39   40   81
CONECT   39   82
CONECT   40   41   43   83
CONECT   41   42   84   85
CONECT   42   86
CONECT   43   87
END
Download

SMILES for HMDB0036105 (Kanokoside D)

CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12
Download

INCHI for HMDB0036105 (Kanokoside D)

InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acidHMDB
Chemical FormulaC27H44O16
Average Molecular Weight624.6287
Monoisotopic Molecular Weight624.26293536
IUPAC Name6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
Traditional Name6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate
CAS Registry Number64703-88-4
SMILES
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12
InChI Identifier
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3
InChI KeyAKTRFOPOAKDICT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Disaccharide
  • Glycosyl compound
  • Iridoid-skeleton
  • O-glycosyl compound
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point179 - 181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014948
KNApSAcK IDC00010647
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75144768
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1853611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.