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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:34:56 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039203

Secondary Accession Numbers

HMDB39203

Metabolite Identification

Common Name

Camelliatannin A

Description

Camelliatannin A 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 A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin a has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121200342D          

 76 85  0  0  0  0            999 V2000
   -0.1419   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    4.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    5.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    6.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -4.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -4.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -5.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -5.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -5.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -5.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    4.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    5.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -2.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -5.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    3.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    3.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    2.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  1 46  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 53  1  0  0  0  0
 43 44  1  0  0  0  0
 43 59  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 72  2  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 70  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
 62 73  1  0  0  0  0
 63 64  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 67 74  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 71 76  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
M  END

HMDB0039203
     RDKit          3D
Camelliatannin A
112121  0  0  0  0  0  0  0  0999 V2000
    2.1775    1.3196    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.8000    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    2.3853    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.4723   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.2852   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    1.6001   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.0287   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.2205   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.3527   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -3.3033   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -3.1028    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -4.7598   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -5.6805   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -7.0371   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -7.9074   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -7.5789    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -8.9475    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -6.7357    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -7.1893    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -5.4054    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -4.5161    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -4.6055    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -5.6667    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -3.5506    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -3.6737    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -2.5098    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.4727    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.4675    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -3.4818   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -3.4773   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -4.1671   -2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -2.3007   -2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.0885   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.1169   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.8899   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -1.6819   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -2.8364   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -1.3606   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.2095   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    0.1050   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.6036   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    0.2879   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.1507    0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    2.2016    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    3.5223    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    3.6713    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    4.8361    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    5.9298    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    7.1341    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    5.7985    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    6.8847   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    4.6089    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.1562    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    3.3140    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429    1.8328   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.1323   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.1484   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -0.8156   -2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    1.3708   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    1.7963   -3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.9203   -3.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    3.2899   -5.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    3.6466   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    4.7835   -3.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    3.2356   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    4.0180   -0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.1074   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7809    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.6090    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.2944    2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    1.1341    2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    0.8183    4.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.3088    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    1.1717    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.6224    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.7746   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6135    3.0049   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121200342D          

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M  END
> <DATABASE_ID>
HMDB0039203

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(C=C(O)C(O)=C3O)C(=O)OC4C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OCC3O)=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2

> <INCHI_KEY>
VFRPPNXPLILJQH-UHFFFAOYSA-N

> <FORMULA>
C49H36O27

> <MOLECULAR_WEIGHT>
1056.7939

> <EXACT_MASS>
1056.144395946

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
95.25990054294971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{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}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaene-12,17-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2069842946666665

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.671944206009141

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.233062444415774

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818535409

> <JCHEM_POLAR_SURFACE_AREA>
478.5700000000001

> <JCHEM_REFRACTIVITY>
249.14440000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{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}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039203
     RDKit          3D
Camelliatannin A
112121  0  0  0  0  0  0  0  0999 V2000
    2.1775    1.3196    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.8000    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    2.3853    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.4723   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.2852   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    1.6001   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.0287   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.2205   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.3527   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -3.3033   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -3.1028    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -4.7598   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -5.6805   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -7.0371   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -7.9074   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -7.5789    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -8.9475    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -6.7357    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -7.1893    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -5.4054    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -4.5161    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -4.6055    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -5.6667    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -3.5506    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -3.6737    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -2.5098    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.4727    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.4675    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -3.4818   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -3.4773   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -4.1671   -2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -2.3007   -2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.0885   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.1169   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.8899   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -1.6819   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -2.8364   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -1.3606   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.2095   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    0.1050   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.6036   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    0.2879   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.1507    0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    2.2016    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    3.5223    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    3.6713    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    4.8361    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    5.9298    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    7.1341    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    5.7985    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    6.8847   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    4.6089    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.1562    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    3.3140    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429    1.8328   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.1323   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.1484   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -0.8156   -2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    1.3708   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    1.7963   -3.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.9203   -3.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    3.2899   -5.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    3.6466   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    4.7835   -3.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    3.2356   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    4.0180   -0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.1074   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7809    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.6090    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.2944    2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    1.1341    2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    0.8183    4.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.3088    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    1.1717    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.6224    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    1.7746   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    3.2687   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.0049   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    1.0940   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    2.5497   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.0512    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.1994   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -5.2925   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -7.5043   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -9.3709    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -8.1540    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -5.7586    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.9644    4.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.4260    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.2608   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.3677    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.4895   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897   -2.0531   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2825   -0.4758   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    1.9503    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    2.8037    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    4.8752    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    7.9061   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    6.8499   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    4.5888    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    1.3438    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3970    1.6852   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.265  -6.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.056  -7.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.634   0.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.602   1.981   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.099   2.069   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.634   3.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.602   4.446   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.074   5.854   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.954   7.087   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.376   7.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.584   8.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.376   9.904   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.672  11.224   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.483  -9.111   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.074  -8.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.722  -7.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.401  -6.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.081  -7.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.584  -7.350   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.408  -8.935   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.817  -9.992   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.106 -10.961   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.841  -9.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.433  -8.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.112 -10.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.514  -4.886   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.929  -4.973   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.401  -3.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.905  -3.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.112  -2.156   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.376  -0.659   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.225  -0.659   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.137   0.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.993   2.069   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.137   3.213   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.609   4.710   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.577   5.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.873   7.263   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.666   8.495   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.961   9.904   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.753  11.137   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.496  -0.836   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -0.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.529  -2.332   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.265  -3.741   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.264  -5.062   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.848  -5.062   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000 -11.224   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.088  -9.727   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.144  -8.935   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.553  -9.639   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.433  -2.332   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.905  -0.836   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.961   0.220   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.282  -0.572   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.778  -0.044   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.011  -0.924   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.616   1.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.793   0.484   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.408   1.981   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.088   3.389   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.496   2.949   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.176   2.509   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.320   3.565   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.617   6.031   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.352   4.798   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.848   5.326   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.024   6.823   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.099   2.245   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.778   1.452   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.458   2.333   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.961   1.804   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.905   2.949   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.169   4.534   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.401   5.414   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.810   3.741   0.000  0.00  0.00           O+0
CONECT    1    2   19   46                                                  
CONECT    2    1   50                                                       
CONECT    3    4   33                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8                                                            
CONECT   10   11   38                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   24                                                  
CONECT   19    1   18   20                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   15   22   24                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   17   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    3   32   34                                                  
CONECT   34   33   35   60                                                  
CONECT   35    6   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37    8   36   38                                                  
CONECT   38   10   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   12   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   53                                                       
CONECT   43   42   44   59                                                  
CONECT   44   30   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46    1   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   20   48   50                                                  
CONECT   50    2   49   51                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   42   52   54                                                  
CONECT   54   53   55   72                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   70                                                  
CONECT   57   56                                                            
CONECT   58   59   63                                                       
CONECT   59   43   58   60                                                  
CONECT   60   34   59   61                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   73                                                  
CONECT   63   58   62   64                                                  
CONECT   64   63                                                            
CONECT   65   66                                                            
CONECT   66   61   65   67                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70   56   69   71                                                  
CONECT   71   70   72   76                                                  
CONECT   72   54   71   73                                                  
CONECT   73   62   72   74                                                  
CONECT   74   67   73   75                                                  
CONECT   75   74                                                            
CONECT   76   71                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END

COMPND    HMDB0039203
HETATM    1  O1  UNL     1       2.177   1.320   2.266  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.817   1.800   1.248  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.160   2.385   0.279  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.256   2.472  -0.683  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.503   1.285  -1.162  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.855   1.600  -1.084  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.866  -0.029  -0.510  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.176  -1.220  -1.150  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.668  -2.353  -0.582  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.491  -3.303  -0.258  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.769  -3.103   0.065  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.275  -4.760  -0.156  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.291  -5.681  -0.466  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.177  -7.037  -0.317  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.225  -7.907  -0.642  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.982  -7.579   0.173  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.880  -8.947   0.320  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.062  -6.736   0.497  1.00  0.00           C  
HETATM   19  O8  UNL     1      -1.270  -7.189   0.982  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.105  -5.405   0.329  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.085  -4.516   0.627  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.542  -4.605   1.892  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.230  -5.667   2.705  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.355  -3.551   2.337  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.812  -3.674   3.625  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.631  -2.510   1.501  1.00  0.00           C  
HETATM   27  O11 UNL     1      -3.424  -1.473   1.952  1.00  0.00           O  
HETATM   28  C17 UNL     1      -2.130  -2.467   0.193  1.00  0.00           C  
HETATM   29  C18 UNL     1      -1.342  -3.482  -0.316  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.959  -3.477  -1.685  1.00  0.00           C  
HETATM   31  O12 UNL     1      -0.322  -4.167  -2.547  1.00  0.00           O  
HETATM   32  O13 UNL     1      -1.473  -2.301  -2.362  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.249  -1.088  -1.526  1.00  0.00           C  
HETATM   34  C21 UNL     1      -2.318  -1.117  -0.518  1.00  0.00           C  
HETATM   35  C22 UNL     1      -3.683  -0.890  -0.828  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.520  -1.682  -1.608  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.957  -2.836  -2.118  1.00  0.00           O  
HETATM   38  C24 UNL     1      -5.838  -1.361  -1.872  1.00  0.00           C  
HETATM   39  C25 UNL     1      -6.383  -0.210  -1.354  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.699   0.105  -1.621  1.00  0.00           O  
HETATM   41  C26 UNL     1      -5.605   0.604  -0.580  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.303   0.288  -0.320  1.00  0.00           C  
HETATM   43  O16 UNL     1      -3.557   1.151   0.466  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.120   2.202   1.239  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.507   3.522   0.978  1.00  0.00           C  
HETATM   46  C30 UNL     1      -2.137   3.671   1.243  1.00  0.00           C  
HETATM   47  C31 UNL     1      -1.456   4.836   1.037  1.00  0.00           C  
HETATM   48  C32 UNL     1      -2.138   5.930   0.544  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.450   7.134   0.329  1.00  0.00           O  
HETATM   50  C33 UNL     1      -3.491   5.799   0.278  1.00  0.00           C  
HETATM   51  O18 UNL     1      -4.187   6.885  -0.216  1.00  0.00           O  
HETATM   52  C34 UNL     1      -4.178   4.609   0.489  1.00  0.00           C  
HETATM   53  C35 UNL     1      -5.591   2.156   1.323  1.00  0.00           C  
HETATM   54  O19 UNL     1      -6.119   3.314   1.827  1.00  0.00           O  
HETATM   55  C36 UNL     1      -6.243   1.833  -0.008  1.00  0.00           C  
HETATM   56  O20 UNL     1       2.275  -0.132  -0.647  1.00  0.00           O  
HETATM   57  C37 UNL     1       3.163   0.148  -1.594  1.00  0.00           C  
HETATM   58  O21 UNL     1       3.503  -0.816  -2.420  1.00  0.00           O  
HETATM   59  C38 UNL     1       3.902   1.371  -1.951  1.00  0.00           C  
HETATM   60  C39 UNL     1       3.734   1.796  -3.264  1.00  0.00           C  
HETATM   61  C40 UNL     1       4.354   2.920  -3.793  1.00  0.00           C  
HETATM   62  O22 UNL     1       4.140   3.290  -5.127  1.00  0.00           O  
HETATM   63  C41 UNL     1       5.170   3.647  -2.988  1.00  0.00           C  
HETATM   64  O23 UNL     1       5.824   4.783  -3.450  1.00  0.00           O  
HETATM   65  C42 UNL     1       5.356   3.236  -1.652  1.00  0.00           C  
HETATM   66  O24 UNL     1       6.190   4.018  -0.872  1.00  0.00           O  
HETATM   67  C43 UNL     1       4.734   2.107  -1.129  1.00  0.00           C  
HETATM   68  C44 UNL     1       5.135   1.781   0.251  1.00  0.00           C  
HETATM   69  C45 UNL     1       4.272   1.609   1.338  1.00  0.00           C  
HETATM   70  C46 UNL     1       4.785   1.294   2.577  1.00  0.00           C  
HETATM   71  C47 UNL     1       6.155   1.134   2.821  1.00  0.00           C  
HETATM   72  O25 UNL     1       6.614   0.818   4.089  1.00  0.00           O  
HETATM   73  C48 UNL     1       7.000   1.309   1.735  1.00  0.00           C  
HETATM   74  O26 UNL     1       8.371   1.172   1.879  1.00  0.00           O  
HETATM   75  C49 UNL     1       6.503   1.622   0.487  1.00  0.00           C  
HETATM   76  O27 UNL     1       7.416   1.775  -0.542  1.00  0.00           O  
HETATM   77  H1  UNL     1       0.488   3.269  -0.340  1.00  0.00           H  
HETATM   78  H2  UNL     1       1.614   3.005  -1.641  1.00  0.00           H  
HETATM   79  H3  UNL     1       0.653   1.094  -2.271  1.00  0.00           H  
HETATM   80  H4  UNL     1      -0.986   2.550  -1.300  1.00  0.00           H  
HETATM   81  H5  UNL     1       0.681   0.051   0.549  1.00  0.00           H  
HETATM   82  H6  UNL     1       0.723  -1.199  -2.179  1.00  0.00           H  
HETATM   83  H7  UNL     1       3.229  -5.293  -0.848  1.00  0.00           H  
HETATM   84  H8  UNL     1       4.083  -7.504  -0.996  1.00  0.00           H  
HETATM   85  H9  UNL     1       0.044  -9.371   0.665  1.00  0.00           H  
HETATM   86  H10 UNL     1      -1.434  -8.154   1.125  1.00  0.00           H  
HETATM   87  H11 UNL     1      -1.555  -5.759   3.641  1.00  0.00           H  
HETATM   88  H12 UNL     1      -3.398  -2.964   4.020  1.00  0.00           H  
HETATM   89  H13 UNL     1      -3.815  -1.426   2.848  1.00  0.00           H  
HETATM   90  H14 UNL     1      -1.419  -0.261  -2.217  1.00  0.00           H  
HETATM   91  H15 UNL     1      -2.028  -0.368   0.286  1.00  0.00           H  
HETATM   92  H16 UNL     1      -4.466  -3.489  -2.699  1.00  0.00           H  
HETATM   93  H17 UNL     1      -6.390  -2.053  -2.491  1.00  0.00           H  
HETATM   94  H18 UNL     1      -8.283  -0.476  -2.182  1.00  0.00           H  
HETATM   95  H19 UNL     1      -3.750   1.950   2.296  1.00  0.00           H  
HETATM   96  H20 UNL     1      -1.604   2.804   1.632  1.00  0.00           H  
HETATM   97  H21 UNL     1      -0.380   4.875   1.268  1.00  0.00           H  
HETATM   98  H22 UNL     1      -1.995   7.906  -0.033  1.00  0.00           H  
HETATM   99  H23 UNL     1      -5.165   6.850  -0.428  1.00  0.00           H  
HETATM  100  H24 UNL     1      -5.228   4.589   0.244  1.00  0.00           H  
HETATM  101  H25 UNL     1      -5.892   1.344   2.062  1.00  0.00           H  
HETATM  102  H26 UNL     1      -6.937   3.134   2.321  1.00  0.00           H  
HETATM  103  H27 UNL     1      -7.290   1.555   0.227  1.00  0.00           H  
HETATM  104  H28 UNL     1      -6.277   2.676  -0.710  1.00  0.00           H  
HETATM  105  H29 UNL     1       3.101   1.252  -3.991  1.00  0.00           H  
HETATM  106  H30 UNL     1       4.618   4.113  -5.454  1.00  0.00           H  
HETATM  107  H31 UNL     1       6.431   5.343  -2.884  1.00  0.00           H  
HETATM  108  H32 UNL     1       6.437   4.003   0.061  1.00  0.00           H  
HETATM  109  H33 UNL     1       4.164   1.151   3.452  1.00  0.00           H  
HETATM  110  H34 UNL     1       7.597   0.709   4.236  1.00  0.00           H  
HETATM  111  H35 UNL     1       8.837   0.949   2.727  1.00  0.00           H  
HETATM  112  H36 UNL     1       8.397   1.685  -0.456  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   69
CONECT    3    4
CONECT    4    5   77   78
CONECT    5    6    7   79
CONECT    6   80
CONECT    7    8   56   81
CONECT    8    9   33   82
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   83
CONECT   14   15   16   16
CONECT   15   84
CONECT   16   17   18
CONECT   17   85
CONECT   18   19   20   20
CONECT   19   86
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23   24
CONECT   23   87
CONECT   24   25   26   26
CONECT   25   88
CONECT   26   27   28
CONECT   27   89
CONECT   28   29   29   34
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   90
CONECT   34   35   91
CONECT   35   36   36   42
CONECT   36   37   38
CONECT   37   92
CONECT   38   39   39   93
CONECT   39   40   41
CONECT   40   94
CONECT   41   42   42   55
CONECT   42   43
CONECT   43   44
CONECT   44   45   53   95
CONECT   45   46   46   52
CONECT   46   47   96
CONECT   47   48   48   97
CONECT   48   49   50
CONECT   49   98
CONECT   50   51   52   52
CONECT   51   99
CONECT   52  100
CONECT   53   54   55  101
CONECT   54  102
CONECT   55  103  104
CONECT   56   57
CONECT   57   58   58   59
CONECT   59   60   60   67
CONECT   60   61  105
CONECT   61   62   63   63
CONECT   62  106
CONECT   63   64   65
CONECT   64  107
CONECT   65   66   67   67
CONECT   66  108
CONECT   67   68
CONECT   68   69   69   75
CONECT   69   70
CONECT   70   71   71  109
CONECT   71   72   73
CONECT   72  110
CONECT   73   74   75   75
CONECT   74  111
CONECT   75   76
CONECT   76  112
END

HMDB0039203
     RDKit          3D
Camelliatannin A
112121  0  0  0  0  0  0  0  0999 V2000
    2.1775    1.3196    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.8000    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    2.3853    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.4723   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.2852   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    1.6001   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.0287   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.2205   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.3527   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -3.3033   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -3.1028    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -4.7598   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -5.6805   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -7.0371   -0.3171 C   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 a	MeSH

Chemical Formula

C₄₉H₃₆O₂₇

Average Molecular Weight

1056.7939

Monoisotopic Molecular Weight

1056.144395946

IUPAC Name

19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{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}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaene-12,17-dione

Traditional Name

CAS Registry Number

138256-93-6

SMILES

OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(C=C(O)C(O)=C3O)C(=O)OC4C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OCC3O)=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2

InChI Key

VFRPPNXPLILJQH-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
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Chromane
Benzopyran
Isochromane
2-benzopyran
1-benzopyran
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039203)

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	2.04 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.21	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	478.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	249.14 m³·mol⁻¹	ChemAxon
Polarizability	95.26 Å³	ChemAxon
Number of Rings	10	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+H]+	308.825	30932474
DeepCCS	[M-H]-	307.101	30932474
DeepCCS	[M-2H]-	341.134	30932474
DeepCCS	[M+Na]+	315.154	30932474
AllCCS	[M+H]+	294.6	32859911
AllCCS	[M+H-H2O]+	295.2	32859911
AllCCS	[M+NH4]+	294.1	32859911
AllCCS	[M+Na]+	293.9	32859911
AllCCS	[M-H]-	301.3	32859911
AllCCS	[M+Na-2H]-	306.4	32859911
AllCCS	[M+HCOO]-	312.0	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 A 10V, Positive-QTOF	splash10-052r-9006000222-77d5655d3e0c8ded185b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 20V, Positive-QTOF	splash10-000i-9232000268-70e6844a32480424ec3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 40V, Positive-QTOF	splash10-004j-0096011320-767b05641bdc4b67d377	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 10V, Negative-QTOF	splash10-0bt9-9004003001-829223b934e56a5613bf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 20V, Negative-QTOF	splash10-0f79-5942001202-557a11bb230d91959bef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 40V, Negative-QTOF	splash10-006x-5349200121-051e2fa29e49623ea842	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 10V, Positive-QTOF	splash10-0a4i-9000001000-d537c0222ff050cd8412	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 20V, Positive-QTOF	splash10-0a4i-9001001002-705d0af8c4b60a4000a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 40V, Positive-QTOF	splash10-0pxs-7104279007-37c43a005924818fdfb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 10V, Negative-QTOF	splash10-0a4i-9000000000-bdd32802555f1e1a9b51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 20V, Negative-QTOF	splash10-0a4i-9001000004-2b2e4f832c0760b9d470	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin A 40V, Negative-QTOF	splash10-00ts-4185014009-23f02d0c356bd2d77e0b	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

FDB018731

KNApSAcK ID

C00009361

Chemspider ID

17286663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16129875

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 A (HMDB0039203)

MOL for HMDB0039203 (Camelliatannin A)

3D MOL for HMDB0039203 (Camelliatannin A)

3D SDF for HMDB0039203 (Camelliatannin A)

3D-SDF for HMDB0039203 (Camelliatannin A)

PDB for HMDB0039203 (Camelliatannin A)

3D PDB for HMDB0039203 (Camelliatannin A)

SMILES for HMDB0039203 (Camelliatannin A)

INCHI for HMDB0039203 (Camelliatannin A)

Structure for HMDB0039203 (Camelliatannin A)

3D Structure for HMDB0039203 (Camelliatannin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra