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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:49 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041117

Secondary Accession Numbers

HMDB41117

Metabolite Identification

Common Name

Camelliatannin F

Description

Camelliatannin F belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin F has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin F a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121202452D          

 74 84  0  0  0  0            999 V2000
   -4.3235    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    3.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -3.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -4.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -2.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179    2.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    0.0116    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
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 55  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 40  2  0  0  0  0
 34 44  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 45  1  0  0  0  0
 38 48  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 49  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  2  0  0  0  0
 43 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  2  0  0  0  0
 48 54  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 74  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 60 64  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 73  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 70  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 71  1  0  0  0  0
 69 70  2  0  0  0  0
M  END

HMDB0041117
     RDKit          3D
Camelliatannin F
108118  0  0  0  0  0  0  0  0999 V2000
   -1.4812   -1.7460   -3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.2232   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.3956   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.7011   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.2552   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5674   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -1.3708   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -2.4316   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.3231    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -2.5380    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -2.6537    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -3.9076    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -1.4907    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -1.5358    2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -0.2633    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662    0.8257    2.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -0.1546    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.2177    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.8978   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    3.2469   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.9375    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    5.2808    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.2565    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    3.8497    3.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    1.9163    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.2461    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.4046   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    1.9852   -2.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.4559   -2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.3927   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.0195   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.1476   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.1230    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.5703   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.8481   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.2758   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.6766    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -3.7040    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -3.9019    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -5.0345    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -2.6655    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.2910    2.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.9105    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.9089    2.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -0.9097    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -0.7895    3.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.3142    3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    0.5063    3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    1.2605    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.1096    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    0.0331    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.4511    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    2.0850    0.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    3.4267    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    4.0118   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    5.2965   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    5.8902   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    5.1838   -2.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    5.7637   -4.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645    3.8933   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    3.2105   -3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    3.3396   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    3.6888    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    4.0285    3.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.4803    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -4.3682   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -3.6929   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -4.4752   -3.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -5.8421   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -6.5932   -4.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -6.5309   -2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -7.9258   -2.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -5.7799   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -6.4832    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.3421    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.0001    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -3.4844   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -3.9856    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -2.3332    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.7894    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    3.8565   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121202452D          

 74 84  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041117

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC34C1C1OC(=O)C3C(=C(O)C4=O)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2

> <INCHI_KEY>
QVQMITBCNKWSNM-UHFFFAOYSA-N

> <FORMULA>
C48H34O26

> <MOLECULAR_WEIGHT>
1026.768

> <EXACT_MASS>
1026.13383126

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
93.65074173230317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(3,4-dihydroxyphenyl)-15-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.0892282903333337

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.527154305232826

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.684866204309107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.753898294591328

> <JCHEM_POLAR_SURFACE_AREA>
444.1800000000001

> <JCHEM_REFRACTIVITY>
239.1308

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(3,4-dihydroxyphenyl)-15-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041117
     RDKit          3D
Camelliatannin F
108118  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0      -8.071   4.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.071   3.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.740   2.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.409   3.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.409   4.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.740   5.412   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.740   0.798   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.071   0.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.071  -1.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.740  -2.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.409  -1.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.409   0.022   0.000  0.00  0.00           C+0
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HETATM   14  O   UNK     0      -9.401   5.418   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.407   2.338   0.000  0.00  0.00           O+0
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HETATM   17  O   UNK     0      -9.407  -2.295   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.740  -3.835   0.000  0.00  0.00           O+0
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HETATM   20  C   UNK     0      -3.869   0.022   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.869  -1.519   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.869   4.648   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.329   3.108   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.329   0.022   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.788   0.022   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0       1.516  -1.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.279   0.022   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.516   1.346   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.018   1.346   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.788   2.683   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.788  -2.646   0.000  0.00  0.00           O+0
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HETATM   61  C   UNK     0       7.867   2.671   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.103   3.995   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.569   3.995   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.799   2.671   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.799   5.332   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.582   6.651   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.799   7.981   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.259   7.981   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.483   6.651   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.259   5.332   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.489   9.318   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.563   9.318   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       7.873   5.326   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.407   0.022   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   13                                                  
CONECT    7    3    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   20                                                  
CONECT   13    6                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19    4   22   23                                                  
CONECT   20   12   21   24                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   19   31                                                       
CONECT   24   20   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   55   48                                                  
CONECT   29   30                                                            
CONECT   30   25   29   31                                                  
CONECT   31   23   30                                                       
CONECT   32   26   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   40   44                                                  
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   45   48                                                  
CONECT   39   37                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44   51                                                  
CONECT   44   34   43   45                                                  
CONECT   45   38   44   46                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   53                                                  
CONECT   48   28   38   47   54                                             
CONECT   49   41                                                            
CONECT   50   42                                                            
CONECT   51   43                                                            
CONECT   52   46                                                            
CONECT   53   47                                                            
CONECT   54   48   56                                                       
CONECT   55   28   56   60                                                  
CONECT   56   54   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   74                                                  
CONECT   59   58   60   61                                                  
CONECT   60   55   59   64                                                  
CONECT   61   59   62                                                       
CONECT   62   61   63   73                                                  
CONECT   63   62   64   65                                                  
CONECT   64   60   63                                                       
CONECT   65   63   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   65   69                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   62                                                            
CONECT   74   58                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  168    0
END

COMPND    HMDB0041117
HETATM    1  O1  UNL     1      -1.481  -1.746  -3.275  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.742  -2.223  -2.331  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.025  -1.396  -1.605  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.200  -0.701  -0.475  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.391   0.255  -0.677  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.430  -0.567  -0.892  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.421  -1.371  -0.761  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.377  -2.432  -1.530  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.604  -1.323   0.097  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.224  -2.538   0.349  1.00  0.00           C  
HETATM   11  C7  UNL     1       6.354  -2.654   1.145  1.00  0.00           C  
HETATM   12  O5  UNL     1       6.921  -3.908   1.356  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.849  -1.491   1.685  1.00  0.00           C  
HETATM   14  O6  UNL     1       7.981  -1.536   2.491  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.258  -0.263   1.455  1.00  0.00           C  
HETATM   16  O7  UNL     1       6.866   0.826   2.058  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.111  -0.155   0.648  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.581   1.218   0.494  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.314   1.898  -0.677  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.934   3.247  -0.562  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.803   3.937   0.619  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.420   5.281   0.640  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.063   3.256   1.772  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.962   3.850   3.028  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.445   1.916   1.686  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.697   1.246   2.911  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.330   1.405  -2.058  1.00  0.00           C  
HETATM   28  O11 UNL     1       5.233   1.985  -2.773  1.00  0.00           O  
HETATM   29  O12 UNL     1       3.554   0.456  -2.674  1.00  0.00           O  
HETATM   30  C18 UNL     1       2.212   0.393  -2.976  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.260   1.019  -1.987  1.00  0.00           C  
HETATM   32  O13 UNL     1      -0.017   1.148  -2.449  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.027  -0.123   0.097  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.207  -0.570  -0.530  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.639  -1.848  -0.281  1.00  0.00           C  
HETATM   36  O15 UNL     1      -3.629  -2.276  -0.970  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.013  -2.677   0.713  1.00  0.00           C  
HETATM   38  C23 UNL     1      -1.041  -3.704   0.279  1.00  0.00           C  
HETATM   39  C24 UNL     1      -0.249  -3.902   1.363  1.00  0.00           C  
HETATM   40  O16 UNL     1       0.442  -5.035   1.758  1.00  0.00           O  
HETATM   41  C25 UNL     1      -0.188  -2.665   2.159  1.00  0.00           C  
HETATM   42  O17 UNL     1       0.717  -2.291   2.970  1.00  0.00           O  
HETATM   43  C26 UNL     1      -1.388  -1.911   1.849  1.00  0.00           C  
HETATM   44  O18 UNL     1      -2.220  -1.909   2.996  1.00  0.00           O  
HETATM   45  C27 UNL     1      -3.151  -0.910   2.804  1.00  0.00           C  
HETATM   46  C28 UNL     1      -4.435  -0.789   3.338  1.00  0.00           C  
HETATM   47  C29 UNL     1      -5.206   0.314   3.008  1.00  0.00           C  
HETATM   48  O19 UNL     1      -6.494   0.506   3.496  1.00  0.00           O  
HETATM   49  C30 UNL     1      -4.690   1.261   2.166  1.00  0.00           C  
HETATM   50  C31 UNL     1      -3.408   1.110   1.653  1.00  0.00           C  
HETATM   51  C32 UNL     1      -2.616   0.033   1.955  1.00  0.00           C  
HETATM   52  C33 UNL     1      -1.237  -0.451   1.585  1.00  0.00           C  
HETATM   53  O20 UNL     1      -2.942   2.085   0.818  1.00  0.00           O  
HETATM   54  C34 UNL     1      -3.336   3.427   0.878  1.00  0.00           C  
HETATM   55  C35 UNL     1      -3.590   4.012  -0.460  1.00  0.00           C  
HETATM   56  C36 UNL     1      -3.168   5.296  -0.713  1.00  0.00           C  
HETATM   57  C37 UNL     1      -3.386   5.890  -1.948  1.00  0.00           C  
HETATM   58  C38 UNL     1      -4.037   5.184  -2.945  1.00  0.00           C  
HETATM   59  O21 UNL     1      -4.268   5.764  -4.194  1.00  0.00           O  
HETATM   60  C39 UNL     1      -4.465   3.893  -2.704  1.00  0.00           C  
HETATM   61  O22 UNL     1      -5.112   3.210  -3.720  1.00  0.00           O  
HETATM   62  C40 UNL     1      -4.230   3.340  -1.466  1.00  0.00           C  
HETATM   63  C41 UNL     1      -4.561   3.689   1.721  1.00  0.00           C  
HETATM   64  O23 UNL     1      -4.195   4.029   3.018  1.00  0.00           O  
HETATM   65  C42 UNL     1      -5.469   2.480   1.779  1.00  0.00           C  
HETATM   66  C43 UNL     1      -0.942  -4.368  -1.010  1.00  0.00           C  
HETATM   67  C44 UNL     1      -0.832  -3.693  -2.225  1.00  0.00           C  
HETATM   68  C45 UNL     1      -0.769  -4.475  -3.363  1.00  0.00           C  
HETATM   69  C46 UNL     1      -0.807  -5.842  -3.341  1.00  0.00           C  
HETATM   70  O24 UNL     1      -0.742  -6.593  -4.520  1.00  0.00           O  
HETATM   71  C47 UNL     1      -0.914  -6.531  -2.141  1.00  0.00           C  
HETATM   72  O25 UNL     1      -0.949  -7.926  -2.151  1.00  0.00           O  
HETATM   73  C48 UNL     1      -0.980  -5.780  -0.988  1.00  0.00           C  
HETATM   74  O26 UNL     1      -1.082  -6.483   0.182  1.00  0.00           O  
HETATM   75  H1  UNL     1       0.639  -1.342   0.361  1.00  0.00           H  
HETATM   76  H2  UNL     1       1.471   1.000   0.128  1.00  0.00           H  
HETATM   77  H3  UNL     1       4.850  -3.484  -0.072  1.00  0.00           H  
HETATM   78  H4  UNL     1       7.724  -3.986   1.923  1.00  0.00           H  
HETATM   79  H5  UNL     1       8.509  -2.333   2.740  1.00  0.00           H  
HETATM   80  H6  UNL     1       7.668   0.789   2.630  1.00  0.00           H  
HETATM   81  H7  UNL     1       3.750   3.856  -1.480  1.00  0.00           H  
HETATM   82  H8  UNL     1       3.241   5.734  -0.231  1.00  0.00           H  
HETATM   83  H9  UNL     1       3.680   4.836   3.045  1.00  0.00           H  
HETATM   84  H10 UNL     1       4.610   1.727   3.780  1.00  0.00           H  
HETATM   85  H11 UNL     1       1.904  -0.671  -3.085  1.00  0.00           H  
HETATM   86  H12 UNL     1       2.026   0.867  -3.950  1.00  0.00           H  
HETATM   87  H13 UNL     1       1.628   2.032  -1.785  1.00  0.00           H  
HETATM   88  H14 UNL     1      -0.425   1.959  -2.066  1.00  0.00           H  
HETATM   89  H15 UNL     1      -1.089   0.989   0.010  1.00  0.00           H  
HETATM   90  H16 UNL     1      -2.858  -3.266   1.206  1.00  0.00           H  
HETATM   91  H17 UNL     1       1.435  -5.052   1.905  1.00  0.00           H  
HETATM   92  H18 UNL     1      -4.845  -1.542   4.010  1.00  0.00           H  
HETATM   93  H19 UNL     1      -6.875  -0.198   4.123  1.00  0.00           H  
HETATM   94  H20 UNL     1      -0.455   0.038   2.160  1.00  0.00           H  
HETATM   95  H21 UNL     1      -2.489   3.982   1.331  1.00  0.00           H  
HETATM   96  H22 UNL     1      -2.646   5.925   0.023  1.00  0.00           H  
HETATM   97  H23 UNL     1      -3.067   6.902  -2.177  1.00  0.00           H  
HETATM   98  H24 UNL     1      -3.947   6.718  -4.354  1.00  0.00           H  
HETATM   99  H25 UNL     1      -5.263   3.655  -4.610  1.00  0.00           H  
HETATM  100  H26 UNL     1      -4.558   2.342  -1.275  1.00  0.00           H  
HETATM  101  H27 UNL     1      -5.161   4.528   1.315  1.00  0.00           H  
HETATM  102  H28 UNL     1      -4.718   4.798   3.369  1.00  0.00           H  
HETATM  103  H29 UNL     1      -6.259   2.689   2.529  1.00  0.00           H  
HETATM  104  H30 UNL     1      -5.969   2.278   0.819  1.00  0.00           H  
HETATM  105  H31 UNL     1      -0.686  -4.037  -4.373  1.00  0.00           H  
HETATM  106  H32 UNL     1      -0.767  -7.584  -4.512  1.00  0.00           H  
HETATM  107  H33 UNL     1      -1.019  -8.485  -1.361  1.00  0.00           H  
HETATM  108  H34 UNL     1      -1.116  -7.467   0.275  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   67
CONECT    3    4
CONECT    4    5   33   75
CONECT    5    6   31   76
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   77
CONECT   11   12   13   13
CONECT   12   78
CONECT   13   14   15
CONECT   14   79
CONECT   15   16   17   17
CONECT   16   80
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   27
CONECT   20   21   21   81
CONECT   21   22   23
CONECT   22   82
CONECT   23   24   25   25
CONECT   24   83
CONECT   25   26
CONECT   26   84
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   85   86
CONECT   31   32   87
CONECT   32   88
CONECT   33   34   52   89
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   43   90
CONECT   38   39   39   66
CONECT   39   40   41
CONECT   40   91
CONECT   41   42   42   43
CONECT   43   44   52
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   92
CONECT   47   48   49   49
CONECT   48   93
CONECT   49   50   65
CONECT   50   51   51   53
CONECT   51   52
CONECT   52   94
CONECT   53   54
CONECT   54   55   63   95
CONECT   55   56   56   62
CONECT   56   57   96
CONECT   57   58   58   97
CONECT   58   59   60
CONECT   59   98
CONECT   60   61   62   62
CONECT   61   99
CONECT   62  100
CONECT   63   64   65  101
CONECT   64  102
CONECT   65  103  104
CONECT   66   67   67   73
CONECT   67   68
CONECT   68   69   69  105
CONECT   69   70   71
CONECT   70  106
CONECT   71   72   73   73
CONECT   72  107
CONECT   73   74
CONECT   74  108
END

HMDB0041117
     RDKit          3D
Camelliatannin F
108118  0  0  0  0  0  0  0  0999 V2000
   -1.4812   -1.7460   -3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.2232   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.3956   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.7011   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.2552   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5674   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -1.3708   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -2.4316   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.3231    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -2.5380    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -2.6537    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -3.9076    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -1.4907    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -1.5358    2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -0.2633    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662    0.8257    2.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -0.1546    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.2177    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.8978   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    3.2469   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    3.9375    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    5.2808    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.2565    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    3.8497    3.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    1.9163    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.2461    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.4046   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    1.9852   -2.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.4559   -2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.3927   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.0195   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.1476   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.1230    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.5703   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Camelliatannin F	MeSH

Chemical Formula

C₄₈H₃₄O₂₆

Average Molecular Weight

1026.768

Monoisotopic Molecular Weight

1026.13383126

IUPAC Name

9-(3,4-dihydroxyphenyl)-15-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.0¹,¹³.0³,¹².0⁶,¹¹.0¹⁸,²³.0²⁴,²⁷]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione

Traditional Name

CAS Registry Number

154561-15-6

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC34C1C1OC(=O)C3C(=C(O)C4=O)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC1O)C=C2O

InChI Identifier

InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2

InChI Key

QVQMITBCNKWSNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin
8-prenylated flavan
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Flavonoid
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
1-benzopyran
Chromane
Benzopyran
Coumaran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Delta valerolactone
1-hydroxy-4-unsubstituted benzenoid
Delta_valerolactone
Benzenoid
Oxane
Monocyclic benzene moiety
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Enol
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041117)

Fats and oils (FooDB: FOOD00864)

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	2.64 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.09	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	444.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	239.13 m³·mol⁻¹	ChemAxon
Polarizability	93.65 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	333.87	30932474
DeepCCS	[M+Na]+	307.89	30932474
AllCCS	[M+H]+	288.7	32859911
AllCCS	[M+H-H2O]+	289.2	32859911
AllCCS	[M+NH4]+	288.2	32859911
AllCCS	[M+Na]+	288.1	32859911
AllCCS	[M-H]-	289.3	32859911
AllCCS	[M+Na-2H]-	294.3	32859911
AllCCS	[M+HCOO]-	299.8	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 - Camelliatannin F 10V, Positive-QTOF	splash10-0a6r-9000000051-cf183c807d0407f67891	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 20V, Positive-QTOF	splash10-0a6s-3201000096-cd42fa09071ee460f23b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 40V, Positive-QTOF	splash10-066r-2407600129-dbfc825f3a03db3c0073	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 10V, Negative-QTOF	splash10-004l-9004003001-53b76a5ef8fdf18aa75d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 20V, Negative-QTOF	splash10-0pbd-5903001027-1b11f3179a8b33143494	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 40V, Negative-QTOF	splash10-0006-1409300024-12e3bac6562de0e8d244	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 10V, Negative-QTOF	splash10-004i-9000000000-d5bd60d6b86e9275d438	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 20V, Negative-QTOF	splash10-00os-7000013029-26cadaa9a4ff3512d2f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 40V, Negative-QTOF	splash10-01du-1002002029-5f86b1bde143cc3585d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 10V, Positive-QTOF	splash10-004i-9000000000-4afb2c835b1b27807f73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 20V, Positive-QTOF	splash10-004i-9100001026-b2342a5fe64877ce49e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin F 40V, Positive-QTOF	splash10-00gi-1600137029-5f2f1bdcfe6a98823829	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020999

KNApSAcK ID

C00009329

Chemspider ID

17288913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16132254

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 Camelliatannin F (HMDB0041117)

MOL for HMDB0041117 (Camelliatannin F)

3D MOL for HMDB0041117 (Camelliatannin F)

3D SDF for HMDB0041117 (Camelliatannin F)

3D-SDF for HMDB0041117 (Camelliatannin F)

PDB for HMDB0041117 (Camelliatannin F)

3D PDB for HMDB0041117 (Camelliatannin F)

SMILES for HMDB0041117 (Camelliatannin F)

INCHI for HMDB0041117 (Camelliatannin F)

Structure for HMDB0041117 (Camelliatannin F)

3D Structure for HMDB0041117 (Camelliatannin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra