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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:41 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029794

Secondary Accession Numbers

HMDB29794

Metabolite Identification

Common Name

Isochestanin

Description

Isochestanin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Isochestanin.

Structure

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

  Mrv0541 02241215062D          

 66 71  0  0  0  0            999 V2000
   -4.0887    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -3.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3659    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    3.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5204    5.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    4.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -1.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2055   -2.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1971   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -3.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -4.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -5.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 38  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
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 46 47  1  0  0  0  0
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 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 53  1  0  0  0  0
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 50 55  1  0  0  0  0
 51 52  2  0  0  0  0
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 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 57 66  1  0  0  0  0
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 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0029794
     RDKit          3D
Isochestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.8044    0.7406    2.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.5700    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    2.8753    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    3.3642    2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    2.6114    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.7636    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    1.0511    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.1908   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.1487    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967    0.4539    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -0.8094    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -1.7374    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -2.2851   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512   -3.0625   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -4.0918   -1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -1.2501   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695   -0.5198   -1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156   -0.3218    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851   -0.2961    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -0.7150    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933   -1.8513    2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    2.0025    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4907    2.1169    2.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    2.7180    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.1699    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.1434    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.6116    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -1.9158    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.2656   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -0.2705   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -0.1836   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.7059   -2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.4110   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    1.1496   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.3204   -2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    3.0132   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    2.0635   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970    1.4977   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8690    0.6030   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6602    0.2793    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -0.6208    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153   -0.2462    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7751   -0.8413    2.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -2.0989    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652   -3.1377    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -3.2999    2.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8079   -2.0706    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7261   -2.2525    3.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055   -0.6869    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505   -0.6068    1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9762   -0.4217    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2422    0.8039    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8171    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    0.4849    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.7180    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    0.8679   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.1613   -5.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.3254   -6.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.7138   -4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.4206   -5.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -0.9106   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.8184   -2.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.5593   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    2.4589   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.9928    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    4.4367    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    3.2860    3.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    1.6146    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.0690   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -1.1045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614   -3.0185    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   -2.4280   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -3.5178   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -4.5206   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907   -1.7872   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.9365   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867    0.6960    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429    0.6119    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862    0.1007    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   -1.6994    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    2.7404    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    3.3879    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.8603    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.5451    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    3.5902   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    3.7869   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    1.7448   -2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1187    0.2423   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6062    0.8575    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -2.4379    3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -2.8765    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241215062D          

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M  END
> <DATABASE_ID>
HMDB0029794

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C(O)=C3)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2

> <INCHI_KEY>
UJJJMPAJSVUXAT-UHFFFAOYSA-N

> <FORMULA>
C40H42O26

> <MOLECULAR_WEIGHT>
938.7459

> <EXACT_MASS>
938.196431516

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
88.60809610204743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(4-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-0.9459215633333332

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.872982638739637

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.19088372566879

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835323600973722

> <JCHEM_POLAR_SURFACE_AREA>
442.66000000000014

> <JCHEM_REFRACTIVITY>
211.65330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(4-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029794
     RDKit          3D
Isochestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.8044    0.7406    2.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6609    2.8753    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    3.3642    2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    2.6114    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.7636    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    1.0511    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.1908   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3967    0.4539    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -0.8094    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -1.7374    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -2.2851   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512   -3.0625   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6656   -1.2501   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4907    2.1169    2.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1035   -1.9158    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4221   -0.1836   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.7059   -2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.4110   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    1.1496   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.3204   -2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    3.0132   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    2.0635   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970    1.4977   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8690    0.6030   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216    0.0405   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    0.2793    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -0.6208    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153   -0.2462    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7751   -0.8413    2.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5652   -3.1377    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -3.2999    2.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8079   -2.0706    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7261   -2.2525    3.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055   -0.6869    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505   -0.6068    1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2422    0.8039    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8171    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    0.4849    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.7180    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    0.8679   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.1613   -5.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.3254   -6.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.7138   -4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.4206   -5.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -0.9106   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.8184   -2.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.5593   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    2.4589   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.9928    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    4.4367    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    3.2860    3.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    1.6146    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.0690   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -1.1045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614   -3.0185    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   -2.4280   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -3.5178   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -4.5206   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907   -1.7872   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.9365   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867    0.6960    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429    0.6119    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862    0.1007    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   -1.6994    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    2.7404    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    3.3879    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.8603    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.5451    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    3.5902   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    3.7869   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    1.7448   -2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1187    0.2423   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6062    0.8575    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -2.4379    3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -2.8765    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0973   -4.0990    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6007   -2.8172    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9824   -2.8676    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5179   -2.7579    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9478    0.0344    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9099   -1.3700    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9198   -1.1834    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310    0.6179   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775    0.8610    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    2.1592    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.5706   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.9818   -6.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.0638   -5.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -2.0410   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    3.4059   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.0319    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.632   0.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.632  -1.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.299  -2.097   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.969  -1.326   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.969   0.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.299   0.982   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.634  -2.097   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.968  -2.097   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.299  -3.638   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.529  -4.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.256  -6.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.445  -7.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.906  -7.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.179  -6.332   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.991  -5.025   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.638  -6.332   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.550  -5.243   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.136  -8.977   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.215  -8.977   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.797  -6.332   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.299   2.523   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.810   2.921   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.320   2.523   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.320   0.982   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.985   3.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.650   2.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.683   3.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.683   4.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.650   5.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.985   4.832   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.018   5.602   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.354   6.373   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.705   5.633   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.019   6.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.019   7.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.705   8.707   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.354   7.906   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.650   7.141   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.018   2.523   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.018   8.676   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.705  10.248   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.355   8.740   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.103   4.143   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.592   4.542   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.103   2.603   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.014   1.514   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.412   0.024   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.326  -1.067   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.726  -2.554   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.213  -2.950   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.297  -1.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.894  -0.379   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.637  -3.643   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.838  -1.861   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.984  -4.285   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.585  -5.775   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.101  -6.188   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.716  -7.680   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.815  -8.759   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.297  -8.348   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.680  -6.861   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.632  -9.118   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.968  -8.348   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.417 -10.248   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.175  -7.680   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.012  -5.099   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   21                                                  
CONECT    7    4                                                            
CONECT    8    2                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   10   14                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   38                                                  
CONECT   30   25   29                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36   40                                                  
CONECT   38   29                                                            
CONECT   39   27                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   33   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51                                                       
CONECT   53   49                                                            
CONECT   54   51                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   56   60                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

COMPND    HMDB0029794
HETATM    1  O1  UNL     1       3.804   0.741   2.508  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.217   1.570   1.773  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.661   2.875   1.658  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.788   3.364   2.342  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.978   2.611   1.935  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.954   1.764   0.850  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.085   1.051   0.473  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.067   0.191  -0.625  1.00  0.00           O  
HETATM    9  C6  UNL     1       8.279   1.149   1.151  1.00  0.00           C  
HETATM   10  O4  UNL     1       9.397   0.454   0.791  1.00  0.00           O  
HETATM   11  C7  UNL     1       9.772  -0.809   1.311  1.00  0.00           C  
HETATM   12  O5  UNL     1       9.517  -1.737   0.307  1.00  0.00           O  
HETATM   13  C8  UNL     1      10.653  -2.285  -0.249  1.00  0.00           C  
HETATM   14  C9  UNL     1      10.251  -3.062  -1.485  1.00  0.00           C  
HETATM   15  O6  UNL     1       9.356  -4.092  -1.165  1.00  0.00           O  
HETATM   16  C10 UNL     1      11.666  -1.250  -0.650  1.00  0.00           C  
HETATM   17  O7  UNL     1      11.269  -0.520  -1.790  1.00  0.00           O  
HETATM   18  C11 UNL     1      12.016  -0.322   0.490  1.00  0.00           C  
HETATM   19  O8  UNL     1      13.385  -0.296   0.736  1.00  0.00           O  
HETATM   20  C12 UNL     1      11.219  -0.715   1.711  1.00  0.00           C  
HETATM   21  O9  UNL     1      11.693  -1.851   2.349  1.00  0.00           O  
HETATM   22  C13 UNL     1       8.295   2.003   2.239  1.00  0.00           C  
HETATM   23  O10 UNL     1       9.491   2.117   2.938  1.00  0.00           O  
HETATM   24  C14 UNL     1       7.189   2.718   2.632  1.00  0.00           C  
HETATM   25  C15 UNL     1       2.045   1.170   1.016  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.610  -0.143   1.118  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.499  -0.612   0.422  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.104  -1.916   0.560  1.00  0.00           O  
HETATM   29  C18 UNL     1      -0.209   0.266  -0.413  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.307  -0.271  -1.091  1.00  0.00           O  
HETATM   31  C19 UNL     1      -1.422  -0.184  -2.466  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.383   0.706  -2.931  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.276   1.411  -1.978  1.00  0.00           C  
HETATM   34  O13 UNL     1      -3.163   1.150  -0.766  1.00  0.00           O  
HETATM   35  O14 UNL     1      -4.195   2.320  -2.400  1.00  0.00           O  
HETATM   36  C22 UNL     1      -5.070   3.013  -1.546  1.00  0.00           C  
HETATM   37  C23 UNL     1      -5.946   2.064  -0.848  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.997   1.498  -1.534  1.00  0.00           C  
HETATM   39  C25 UNL     1      -7.869   0.603  -0.944  1.00  0.00           C  
HETATM   40  O15 UNL     1      -8.922   0.041  -1.647  1.00  0.00           O  
HETATM   41  C26 UNL     1      -7.660   0.279   0.382  1.00  0.00           C  
HETATM   42  O16 UNL     1      -8.557  -0.621   0.943  1.00  0.00           O  
HETATM   43  C27 UNL     1      -9.715  -0.246   1.670  1.00  0.00           C  
HETATM   44  O17 UNL     1      -9.775  -0.841   2.917  1.00  0.00           O  
HETATM   45  C28 UNL     1     -10.372  -2.099   2.908  1.00  0.00           C  
HETATM   46  C29 UNL     1      -9.565  -3.138   2.157  1.00  0.00           C  
HETATM   47  O18 UNL     1      -8.309  -3.300   2.733  1.00  0.00           O  
HETATM   48  C30 UNL     1     -11.808  -2.071   2.422  1.00  0.00           C  
HETATM   49  O19 UNL     1     -12.726  -2.253   3.474  1.00  0.00           O  
HETATM   50  C31 UNL     1     -12.106  -0.687   1.862  1.00  0.00           C  
HETATM   51  O20 UNL     1     -13.351  -0.607   1.281  1.00  0.00           O  
HETATM   52  C32 UNL     1     -10.976  -0.422   0.856  1.00  0.00           C  
HETATM   53  O21 UNL     1     -11.242   0.804   0.219  1.00  0.00           O  
HETATM   54  C33 UNL     1      -6.626   0.817   1.108  1.00  0.00           C  
HETATM   55  O22 UNL     1      -6.422   0.485   2.446  1.00  0.00           O  
HETATM   56  C34 UNL     1      -5.775   1.718   0.455  1.00  0.00           C  
HETATM   57  C35 UNL     1      -2.556   0.868  -4.281  1.00  0.00           C  
HETATM   58  C36 UNL     1      -1.792   0.161  -5.187  1.00  0.00           C  
HETATM   59  O23 UNL     1      -1.964   0.325  -6.569  1.00  0.00           O  
HETATM   60  C37 UNL     1      -0.852  -0.714  -4.702  1.00  0.00           C  
HETATM   61  O24 UNL     1      -0.092  -1.421  -5.612  1.00  0.00           O  
HETATM   62  C38 UNL     1      -0.641  -0.911  -3.316  1.00  0.00           C  
HETATM   63  O25 UNL     1       0.332  -1.818  -2.940  1.00  0.00           O  
HETATM   64  C39 UNL     1       0.217   1.559  -0.515  1.00  0.00           C  
HETATM   65  O26 UNL     1      -0.438   2.459  -1.317  1.00  0.00           O  
HETATM   66  C40 UNL     1       1.331   1.993   0.196  1.00  0.00           C  
HETATM   67  H1  UNL     1       4.905   4.437   2.076  1.00  0.00           H  
HETATM   68  H2  UNL     1       4.649   3.286   3.462  1.00  0.00           H  
HETATM   69  H3  UNL     1       5.078   1.615   0.241  1.00  0.00           H  
HETATM   70  H4  UNL     1       6.223   0.069  -1.171  1.00  0.00           H  
HETATM   71  H5  UNL     1       9.124  -1.105   2.178  1.00  0.00           H  
HETATM   72  H6  UNL     1      11.161  -3.019   0.411  1.00  0.00           H  
HETATM   73  H7  UNL     1       9.708  -2.428  -2.225  1.00  0.00           H  
HETATM   74  H8  UNL     1      11.099  -3.518  -2.015  1.00  0.00           H  
HETATM   75  H9  UNL     1       9.707  -4.521  -0.337  1.00  0.00           H  
HETATM   76  H10 UNL     1      12.591  -1.787  -0.936  1.00  0.00           H  
HETATM   77  H11 UNL     1      11.515  -0.936  -2.630  1.00  0.00           H  
HETATM   78  H12 UNL     1      11.687   0.696   0.191  1.00  0.00           H  
HETATM   79  H13 UNL     1      13.743   0.612   0.571  1.00  0.00           H  
HETATM   80  H14 UNL     1      11.286   0.101   2.476  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.498  -1.699   2.880  1.00  0.00           H  
HETATM   82  H16 UNL     1       9.524   2.740   3.734  1.00  0.00           H  
HETATM   83  H17 UNL     1       7.178   3.388   3.479  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.117  -0.860   1.745  1.00  0.00           H  
HETATM   85  H19 UNL     1       0.607  -2.545   1.154  1.00  0.00           H  
HETATM   86  H20 UNL     1      -4.463   3.590  -0.790  1.00  0.00           H  
HETATM   87  H21 UNL     1      -5.639   3.787  -2.111  1.00  0.00           H  
HETATM   88  H22 UNL     1      -7.175   1.745  -2.587  1.00  0.00           H  
HETATM   89  H23 UNL     1      -9.119   0.242  -2.608  1.00  0.00           H  
HETATM   90  H24 UNL     1      -9.606   0.858   1.832  1.00  0.00           H  
HETATM   91  H25 UNL     1     -10.415  -2.438   3.976  1.00  0.00           H  
HETATM   92  H26 UNL     1      -9.425  -2.876   1.101  1.00  0.00           H  
HETATM   93  H27 UNL     1     -10.097  -4.099   2.315  1.00  0.00           H  
HETATM   94  H28 UNL     1      -7.601  -2.817   2.275  1.00  0.00           H  
HETATM   95  H29 UNL     1     -11.982  -2.868   1.674  1.00  0.00           H  
HETATM   96  H30 UNL     1     -13.518  -2.758   3.153  1.00  0.00           H  
HETATM   97  H31 UNL     1     -11.948   0.034   2.693  1.00  0.00           H  
HETATM   98  H32 UNL     1     -13.910  -1.370   1.588  1.00  0.00           H  
HETATM   99  H33 UNL     1     -10.920  -1.183   0.078  1.00  0.00           H  
HETATM  100  H34 UNL     1     -11.731   0.618  -0.616  1.00  0.00           H  
HETATM  101  H35 UNL     1      -5.678   0.861   3.002  1.00  0.00           H  
HETATM  102  H36 UNL     1      -4.956   2.159   1.008  1.00  0.00           H  
HETATM  103  H37 UNL     1      -3.311   1.571  -4.659  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.666   0.982  -6.883  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.602  -2.064  -5.261  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.559  -2.041  -2.015  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.110   3.406  -1.379  1.00  0.00           H  
HETATM  108  H42 UNL     1       1.652   3.032   0.097  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   67   68
CONECT    5    6    6   24
CONECT    6    7   69
CONECT    7    8    9    9
CONECT    8   70
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   71
CONECT   12   13
CONECT   13   14   16   72
CONECT   14   15   73   74
CONECT   15   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   20   78
CONECT   19   79
CONECT   20   21   80
CONECT   21   81
CONECT   22   23   24   24
CONECT   23   82
CONECT   24   83
CONECT   25   26   26   66
CONECT   26   27   84
CONECT   27   28   29   29
CONECT   28   85
CONECT   29   30   64
CONECT   30   31
CONECT   31   32   62   62
CONECT   32   33   57   57
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   86   87
CONECT   37   38   38   56
CONECT   38   39   88
CONECT   39   40   41   41
CONECT   40   89
CONECT   41   42   54
CONECT   42   43
CONECT   43   44   52   90
CONECT   44   45
CONECT   45   46   48   91
CONECT   46   47   92   93
CONECT   47   94
CONECT   48   49   50   95
CONECT   49   96
CONECT   50   51   52   97
CONECT   51   98
CONECT   52   53   99
CONECT   53  100
CONECT   54   55   56   56
CONECT   55  101
CONECT   56  102
CONECT   57   58  103
CONECT   58   59   60   60
CONECT   59  104
CONECT   60   61   62
CONECT   61  105
CONECT   62   63
CONECT   63  106
CONECT   64   65   66   66
CONECT   65  107
CONECT   66  108
END

HMDB0029794
     RDKit          3D
Isochestanin
108113  0  0  0  0  0  0  0  0999 V2000
    3.8044    0.7406    2.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.5700    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    2.8753    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    3.3642    2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    2.6114    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.7636    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    1.0511    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.1908   -0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    1.1487    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967    0.4539    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -0.8094    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -1.7374    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -2.2851   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512   -3.0625   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -4.0918   -1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -1.2501   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695   -0.5198   -1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156   -0.3218    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851   -0.2961    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -0.7150    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933   -1.8513    2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    2.0025    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4907    2.1169    2.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    2.7180    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.1699    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.1434    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.6116    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -1.9158    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.2656   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -0.2705   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -0.1836   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.7059   -2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.4110   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    1.1496   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    2.3204   -2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    3.0132   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    2.0635   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970    1.4977   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8690    0.6030   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216    0.0405   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    0.2793    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -0.6208    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7153   -0.2462    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7751   -0.8413    2.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -2.0989    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5652   -3.1377    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -3.2999    2.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8079   -2.0706    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7261   -2.2525    3.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055   -0.6869    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505   -0.6068    1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9762   -0.4217    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2422    0.8039    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8171    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    0.4849    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.7180    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    0.8679   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.1613   -5.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.3254   -6.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.7138   -4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.4206   -5.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -0.9106   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.8184   -2.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.5593   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    2.4589   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.9928    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    4.4367    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    3.2860    3.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    1.6146    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.0690   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -1.1045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614   -3.0185    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   -2.4280   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -3.5178   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -4.5206   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907   -1.7872   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.9365   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867    0.6960    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429    0.6119    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862    0.1007    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   -1.6994    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    2.7404    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    3.3879    3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.8603    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.5451    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    3.5902   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    3.7869   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    1.7448   -2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1187    0.2423   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6062    0.8575    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -2.4379    3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -2.8765    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0973   -4.0990    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6007   -2.8172    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9824   -2.8676    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5179   -2.7579    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9478    0.0344    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9099   -1.3700    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9198   -1.1834    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310    0.6179   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775    0.8610    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    2.1592    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.5706   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.9818   -6.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.0638   -5.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -2.0410   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    3.4059   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.0319    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(4-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₀H₄₂O₂₆

Average Molecular Weight

938.7459

Monoisotopic Molecular Weight

938.196431516

IUPAC Name

(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(4-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

115356-01-9

SMILES

OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C(O)=C3)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2

InChI Key

UJJJMPAJSVUXAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Diphenylether
Galloyl ester
Gallic acid or derivatives
Diaryl ether
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzyloxycarbonyl
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Benzenoid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029794)
Cytoplasm (HMDB: HMDB0029794)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029794)

Source

Endogenous

Endogenous (HMDB: HMDB0029794)

Plant

Plant (HMDB: HMDB0029794)

Exogenous

Food

Food (HMDB: HMDB0029794)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0029794)

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
Water Solubility	1 g/L	ALOGPS
logP	1.2	ALOGPS
logP	-0.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	442.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	211.65 m³·mol⁻¹	ChemAxon
Polarizability	88.61 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
DeepCCS	[M+H]+	281.935	30932474
DeepCCS	[M-H]-	280.08	30932474
DeepCCS	[M-2H]-	314.112	30932474
DeepCCS	[M+Na]+	288.133	30932474
AllCCS	[M+H]+	265.8	32859911
AllCCS	[M+H-H2O]+	266.5	32859911
AllCCS	[M+NH4]+	265.2	32859911
AllCCS	[M+Na]+	265.0	32859911
AllCCS	[M-H]-	270.1	32859911
AllCCS	[M+Na-2H]-	274.7	32859911
AllCCS	[M+HCOO]-	279.7	32859911

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 - Isochestanin 10V, Positive-QTOF	splash10-05i9-0202213905-407154ee87a269e862e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 20V, Positive-QTOF	splash10-08fr-0403309701-98c116287d2abafdc429	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 40V, Positive-QTOF	splash10-08g0-1604729411-245cf2d630864ff9ae45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 10V, Negative-QTOF	splash10-00p0-0200125729-38eb658de73e3b3a16b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 20V, Negative-QTOF	splash10-00or-0500533913-b2a041d6745746fe368f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 40V, Negative-QTOF	splash10-00g0-2709502100-fb22e31e7b76acb13bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 10V, Positive-QTOF	splash10-0bvj-0913203701-f974bca4153ab0a91eda	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 20V, Positive-QTOF	splash10-0900-0301209400-97c58c49c0ea5e3aecf9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 40V, Positive-QTOF	splash10-08g0-9600120567-a52eeb6a09eb837f8bb4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 10V, Negative-QTOF	splash10-000i-0009006003-3290634321368209adfe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 20V, Negative-QTOF	splash10-014r-0347019033-962fcae7d758b567b56c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isochestanin 40V, Negative-QTOF	splash10-044r-1002927421-4ab8aee044c9cdfb62c7	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB001002

KNApSAcK ID

C00056518

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14057205

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 Isochestanin (HMDB0029794)

MOL for HMDB0029794 (Isochestanin)

3D MOL for HMDB0029794 (Isochestanin)

3D SDF for HMDB0029794 (Isochestanin)

3D-SDF for HMDB0029794 (Isochestanin)

PDB for HMDB0029794 (Isochestanin)

3D PDB for HMDB0029794 (Isochestanin)

SMILES for HMDB0029794 (Isochestanin)

INCHI for HMDB0029794 (Isochestanin)

Structure for HMDB0029794 (Isochestanin)

3D Structure for HMDB0029794 (Isochestanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra