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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:55 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041118

Secondary Accession Numbers

HMDB41118

Metabolite Identification

Common Name

Camelliatannin G

Description

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

Structure

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


  Mrv0541 09121202452D          

 78 88  0  0  0  0            999 V2000
   -4.3233    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    1.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -1.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -3.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    5.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    5.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -4.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -2.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -4.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -5.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -5.2557    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 48  1  0  0  0  0
 28 71  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 39  2  0  0  0  0
 34 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 68  1  0  0  0  0
 44 72  2  0  0  0  0
 48 49  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 73  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 67  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 53 57  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 66  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  2  0  0  0  0
 68 69  1  0  0  0  0
 68 75  1  0  0  0  0
 68 76  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 74  2  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  END

HMDB0041118
     RDKit          3D
Camelliatannin G
112122  0  0  0  0  0  0  0  0999 V2000
   -1.7400   -2.6951    3.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -2.3938    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.0292    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.6633    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.6115    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.1023    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -0.2483    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.1194   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.3602   -1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.1560   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -0.8875   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.8982   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.0655   -2.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.3059   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    0.4337   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.4208   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    2.6593   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.4221   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    2.7560   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    3.0445    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    4.3446    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    5.2891   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    6.5683   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.9392   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    5.8489   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    3.7003   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.3303   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    2.2226    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.9306    2.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.9442    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2561    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.5037    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.4837    3.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.4172   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -3.7155   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.8862   -1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -4.9357    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -5.9133    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -7.1462    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -8.1108    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -7.4531    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -8.6985    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -6.4962    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -6.7944    2.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -5.2577    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -4.3397    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -3.0691    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -2.1225    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -2.3960   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.1111   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.7044   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.6417   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.0176   -3.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.5889   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.1702   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.1499   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.0202    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.0748    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    3.3226    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    4.4350   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    4.1815   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    5.2155   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    6.5169   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    7.5502   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    6.7605   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    8.0894   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    5.7195    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    3.4725   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    2.7107    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    3.0679   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -2.3293    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -1.5639    1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -3.6763    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121202452D          

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M  END
> <DATABASE_ID>
HMDB0041118

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC34C1C1OC(=O)C3=C(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(O)(OC4=O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)

> <INCHI_KEY>
MMIYRWRTSJNIBU-UHFFFAOYSA-N

> <FORMULA>
C49H34O29

> <MOLECULAR_WEIGHT>
1086.7769

> <EXACT_MASS>
1086.118575126

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
95.98547876893498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-(3,4-dihydroxyphenyl)-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}-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.0526301189999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.356774734925394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9277887510056915

> <JCHEM_PKA_STRONGEST_BASIC>
-6.059800237954929

> <JCHEM_POLAR_SURFACE_AREA>
490.71000000000015

> <JCHEM_REFRACTIVITY>
245.42700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-(3,4-dihydroxyphenyl)-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}-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041118
     RDKit          3D
Camelliatannin G
112122  0  0  0  0  0  0  0  0999 V2000
   -1.7400   -2.6951    3.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -2.3938    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.0292    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.6633    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.6115    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.1023    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -0.2483    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.1194   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.3602   -1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.1560   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -0.8875   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.8982   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.0655   -2.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.3059   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    0.4337   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.4208   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    2.6593   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.4221   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    2.7560   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    3.0445    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    4.3446    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    5.2891   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    6.5683   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.9392   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    5.8489   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    3.7003   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.3303   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    2.2226    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.9306    2.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.9442    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2561    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.5037    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.4837    3.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.4172   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -3.7155   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.8862   -1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -4.9357    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -5.9133    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -7.1462    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -8.1108    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -7.4531    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -8.6985    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -6.4962    1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -6.7944    2.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -5.2577    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -4.3397    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -3.0691    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -2.1225    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -2.3960   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.1111   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.7044   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.6417   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.0176   -3.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.5889   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.1702   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.1499   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.0202    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.0748    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    3.3226    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    4.4350   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    4.1815   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    5.2155   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    6.5169   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    7.5502   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    6.7605   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    8.0894   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    5.7195    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    3.4725   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    2.7107    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    3.0679   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -2.3293    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -1.5639    1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097   -3.6763    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -4.8204    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -5.3153    1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -5.6230   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -6.6963   -0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -5.4375   -1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.3811    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.4543    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -2.0234    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.8240   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -2.9178   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -0.3711   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    2.6934   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    4.7228    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    7.2410   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    5.6423   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    3.8492   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -1.0241    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.5895    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.4833    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -1.1359    4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -5.7844   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -7.9339    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -9.0068    2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -7.6354    2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691   -1.4483   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052    1.9560   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.2828   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    3.4648    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.1634   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3765    8.2937    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    6.0095    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    4.5119   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    2.0909    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5634    3.2852   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -5.8621    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -5.9728   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 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      -8.070   5.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.070   3.601   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.740   2.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.409   3.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.409   5.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.740   5.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.740   1.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.070   0.514   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.070  -1.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.740  -1.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.409  -1.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.409   0.514   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.740   7.445   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.401   5.911   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.407   2.831   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.407   1.284   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.407  -1.802   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.740  -3.342   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.869   3.601   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.869   0.514   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.869  -1.026   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.869   5.141   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.329   3.601   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.329   0.514   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.788   0.514   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.018  -0.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.516  -0.822   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.279   0.514   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.516   1.839   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.018   1.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.788   3.176   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.788  -2.153   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.018  -3.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.788  -4.820   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.522  -3.490   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.285  -2.153   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.056  -3.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.596  -3.490   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.329  -4.820   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.099  -6.157   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.329  -7.494   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.788  -7.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.025  -6.157   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.516  -6.164   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.639  -6.157   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.099  -8.825   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.018  -8.825   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.805   0.514   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.569  -0.816   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.103  -0.816   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.867   0.514   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.103   1.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.569   1.839   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.867   3.163   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.103   4.488   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.569   4.488   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.799   3.163   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.799   5.825   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.581   7.143   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.799   8.474   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.259   8.474   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.483   7.143   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.259   5.825   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.489   9.811   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.563   9.811   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.873   5.819   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.407   0.514   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.285  -7.500   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.819  -7.500   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.583  -6.164   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.819  -4.839   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.285  -4.839   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.156  -4.069   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.123  -6.164   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.801  -7.901   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.285  -9.040   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       0.949  -9.811   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       3.616  -9.811   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   48   71                                                  
CONECT   29   30                                                            
CONECT   30   25   29   31                                                  
CONECT   31   23   30                                                       
CONECT   32   26   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   39   43                                                  
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   72                                                  
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   47                                                  
CONECT   43   34   42   44                                                  
CONECT   44   43   68   72                                                  
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   28   49   53                                                  
CONECT   49   48   50   73                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   67                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52   57                                                  
CONECT   54   52   55                                                       
CONECT   55   54   56   66                                                  
CONECT   56   55   57   58                                                  
CONECT   57   53   56                                                       
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   55                                                            
CONECT   67   51                                                            
CONECT   68   44   69   75   76                                             
CONECT   69   68   70                                                       
CONECT   70   69   71   74                                                  
CONECT   71   28   70   72   73                                             
CONECT   72   37   44   71                                                  
CONECT   73   49   71                                                       
CONECT   74   70                                                            
CONECT   75   68                                                            
CONECT   76   68   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  176    0
END

COMPND    HMDB0041118
HETATM    1  O1  UNL     1      -1.740  -2.695   3.875  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.944  -2.394   2.634  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.641  -1.029   2.471  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.080  -0.663   1.214  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.126  -1.612   1.039  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.462  -1.102   1.154  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.757  -0.248   0.020  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.789  -0.119  -0.836  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.290  -0.360  -1.870  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.157   0.156  -1.128  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.922  -0.888  -1.562  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.249  -0.898  -1.921  1.00  0.00           C  
HETATM   13  O5  UNL     1       6.829  -2.065  -2.329  1.00  0.00           O  
HETATM   14  C9  UNL     1       6.876   0.306  -1.829  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.192   0.434  -2.155  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.194   1.421  -1.405  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.833   2.659  -1.316  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.858   1.422  -1.043  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.301   2.756  -0.652  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.719   3.045   0.617  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.226   4.345   0.691  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.266   5.289  -0.296  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.753   6.568  -0.152  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.853   4.939  -1.500  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.929   5.849  -2.542  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.353   3.700  -1.658  1.00  0.00           C  
HETATM   27  O10 UNL     1       4.945   3.330  -2.841  1.00  0.00           O  
HETATM   28  C18 UNL     1       3.702   2.223   1.827  1.00  0.00           C  
HETATM   29  O11 UNL     1       3.428   2.931   2.899  1.00  0.00           O  
HETATM   30  O12 UNL     1       3.893   0.944   2.131  1.00  0.00           O  
HETATM   31  C19 UNL     1       3.405  -0.256   2.490  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.915  -0.504   2.489  1.00  0.00           C  
HETATM   33  O13 UNL     1       1.602  -1.484   3.425  1.00  0.00           O  
HETATM   34  O14 UNL     1      -0.070  -2.417  -0.130  1.00  0.00           O  
HETATM   35  C21 UNL     1       0.229  -3.716  -0.351  1.00  0.00           C  
HETATM   36  O15 UNL     1       0.961  -3.886  -1.416  1.00  0.00           O  
HETATM   37  C22 UNL     1      -0.094  -4.936   0.341  1.00  0.00           C  
HETATM   38  C23 UNL     1       0.893  -5.913   0.361  1.00  0.00           C  
HETATM   39  C24 UNL     1       0.705  -7.146   0.956  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.700  -8.111   0.969  1.00  0.00           O  
HETATM   41  C25 UNL     1      -0.504  -7.453   1.564  1.00  0.00           C  
HETATM   42  O17 UNL     1      -0.668  -8.699   2.155  1.00  0.00           O  
HETATM   43  C26 UNL     1      -1.487  -6.496   1.550  1.00  0.00           C  
HETATM   44  O18 UNL     1      -2.671  -6.794   2.139  1.00  0.00           O  
HETATM   45  C27 UNL     1      -1.318  -5.258   0.964  1.00  0.00           C  
HETATM   46  C28 UNL     1      -2.450  -4.340   1.053  1.00  0.00           C  
HETATM   47  C29 UNL     1      -2.378  -3.069   1.463  1.00  0.00           C  
HETATM   48  C30 UNL     1      -2.961  -2.123   0.491  1.00  0.00           C  
HETATM   49  O19 UNL     1      -3.111  -2.396  -0.903  1.00  0.00           O  
HETATM   50  C31 UNL     1      -3.634  -1.111  -1.291  1.00  0.00           C  
HETATM   51  C32 UNL     1      -4.575  -0.704  -2.238  1.00  0.00           C  
HETATM   52  C33 UNL     1      -4.870   0.642  -2.364  1.00  0.00           C  
HETATM   53  O20 UNL     1      -5.803   1.018  -3.307  1.00  0.00           O  
HETATM   54  C34 UNL     1      -4.274   1.589  -1.594  1.00  0.00           C  
HETATM   55  C35 UNL     1      -3.328   1.170  -0.647  1.00  0.00           C  
HETATM   56  C36 UNL     1      -2.999  -0.150  -0.484  1.00  0.00           C  
HETATM   57  C37 UNL     1      -2.108  -1.020   0.265  1.00  0.00           C  
HETATM   58  O21 UNL     1      -2.682   2.075   0.166  1.00  0.00           O  
HETATM   59  C38 UNL     1      -3.242   3.323   0.469  1.00  0.00           C  
HETATM   60  C39 UNL     1      -2.375   4.435  -0.053  1.00  0.00           C  
HETATM   61  C40 UNL     1      -1.134   4.181  -0.582  1.00  0.00           C  
HETATM   62  C41 UNL     1      -0.331   5.215  -1.040  1.00  0.00           C  
HETATM   63  C42 UNL     1      -0.766   6.517  -0.971  1.00  0.00           C  
HETATM   64  O22 UNL     1       0.057   7.550  -1.435  1.00  0.00           O  
HETATM   65  C43 UNL     1      -2.009   6.760  -0.439  1.00  0.00           C  
HETATM   66  O23 UNL     1      -2.450   8.089  -0.367  1.00  0.00           O  
HETATM   67  C44 UNL     1      -2.820   5.719   0.023  1.00  0.00           C  
HETATM   68  C45 UNL     1      -4.598   3.472  -0.173  1.00  0.00           C  
HETATM   69  O24 UNL     1      -5.561   2.711   0.497  1.00  0.00           O  
HETATM   70  C46 UNL     1      -4.569   3.068  -1.659  1.00  0.00           C  
HETATM   71  C47 UNL     1      -4.343  -2.329   0.819  1.00  0.00           C  
HETATM   72  O25 UNL     1      -5.192  -1.564   1.277  1.00  0.00           O  
HETATM   73  O26 UNL     1      -4.710  -3.676   0.534  1.00  0.00           O  
HETATM   74  C48 UNL     1      -3.853  -4.820   0.685  1.00  0.00           C  
HETATM   75  O27 UNL     1      -4.533  -5.315   1.830  1.00  0.00           O  
HETATM   76  C49 UNL     1      -3.964  -5.623  -0.479  1.00  0.00           C  
HETATM   77  O28 UNL     1      -4.666  -6.696  -0.375  1.00  0.00           O  
HETATM   78  O29 UNL     1      -3.429  -5.437  -1.734  1.00  0.00           O  
HETATM   79  H1  UNL     1      -0.813   0.381   1.137  1.00  0.00           H  
HETATM   80  H2  UNL     1       0.005  -2.454   1.820  1.00  0.00           H  
HETATM   81  H3  UNL     1       2.162  -2.023   1.131  1.00  0.00           H  
HETATM   82  H4  UNL     1       4.334  -1.824  -1.631  1.00  0.00           H  
HETATM   83  H5  UNL     1       6.298  -2.918  -2.367  1.00  0.00           H  
HETATM   84  H6  UNL     1       8.734  -0.371  -2.472  1.00  0.00           H  
HETATM   85  H7  UNL     1       7.803   2.693  -1.576  1.00  0.00           H  
HETATM   86  H8  UNL     1       2.736   4.723   1.608  1.00  0.00           H  
HETATM   87  H9  UNL     1       2.790   7.241  -0.879  1.00  0.00           H  
HETATM   88  H10 UNL     1       4.333   5.642  -3.409  1.00  0.00           H  
HETATM   89  H11 UNL     1       5.075   3.849  -3.651  1.00  0.00           H  
HETATM   90  H12 UNL     1       3.810  -1.024   1.762  1.00  0.00           H  
HETATM   91  H13 UNL     1       3.799  -0.590   3.467  1.00  0.00           H  
HETATM   92  H14 UNL     1       1.448   0.483   2.687  1.00  0.00           H  
HETATM   93  H15 UNL     1       0.854  -1.136   4.008  1.00  0.00           H  
HETATM   94  H16 UNL     1       1.883  -5.784  -0.088  1.00  0.00           H  
HETATM   95  H17 UNL     1       2.598  -7.934   0.542  1.00  0.00           H  
HETATM   96  H18 UNL     1      -1.491  -9.007   2.608  1.00  0.00           H  
HETATM   97  H19 UNL     1      -2.943  -7.635   2.594  1.00  0.00           H  
HETATM   98  H20 UNL     1      -5.069  -1.448  -2.870  1.00  0.00           H  
HETATM   99  H21 UNL     1      -6.105   1.956  -3.502  1.00  0.00           H  
HETATM  100  H22 UNL     1      -1.409  -1.283  -0.654  1.00  0.00           H  
HETATM  101  H23 UNL     1      -3.381   3.465   1.568  1.00  0.00           H  
HETATM  102  H24 UNL     1      -0.814   3.163  -0.630  1.00  0.00           H  
HETATM  103  H25 UNL     1       0.653   5.018  -1.463  1.00  0.00           H  
HETATM  104  H26 UNL     1      -0.190   8.515  -1.418  1.00  0.00           H  
HETATM  105  H27 UNL     1      -3.377   8.294   0.027  1.00  0.00           H  
HETATM  106  H28 UNL     1      -3.776   6.009   0.429  1.00  0.00           H  
HETATM  107  H29 UNL     1      -4.946   4.512  -0.113  1.00  0.00           H  
HETATM  108  H30 UNL     1      -5.135   2.091   1.158  1.00  0.00           H  
HETATM  109  H31 UNL     1      -3.807   3.612  -2.199  1.00  0.00           H  
HETATM  110  H32 UNL     1      -5.563   3.285  -2.074  1.00  0.00           H  
HETATM  111  H33 UNL     1      -5.261  -5.862   1.455  1.00  0.00           H  
HETATM  112  H34 UNL     1      -2.665  -5.973  -2.116  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   47
CONECT    3    4
CONECT    4    5   57   79
CONECT    5    6   34   80
CONECT    6    7   32   81
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   82
CONECT   12   13   14   14
CONECT   13   83
CONECT   14   15   16
CONECT   15   84
CONECT   16   17   18   18
CONECT   17   85
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   28
CONECT   21   22   22   86
CONECT   22   23   24
CONECT   23   87
CONECT   24   25   26   26
CONECT   25   88
CONECT   26   27
CONECT   27   89
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   90   91
CONECT   32   33   92
CONECT   33   93
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   94
CONECT   39   40   41   41
CONECT   40   95
CONECT   41   42   43
CONECT   42   96
CONECT   43   44   45   45
CONECT   44   97
CONECT   45   46
CONECT   46   47   47   74
CONECT   47   48
CONECT   48   49   57   71
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   98
CONECT   52   53   54   54
CONECT   53   99
CONECT   54   55   70
CONECT   55   56   56   58
CONECT   56   57
CONECT   57  100
CONECT   58   59
CONECT   59   60   68  101
CONECT   60   61   61   67
CONECT   61   62  102
CONECT   62   63   63  103
CONECT   63   64   65
CONECT   64  104
CONECT   65   66   67   67
CONECT   66  105
CONECT   67  106
CONECT   68   69   70  107
CONECT   69  108
CONECT   70  109  110
CONECT   71   72   72   73
CONECT   73   74
CONECT   74   75   76
CONECT   75  111
CONECT   76   77   77   78
CONECT   78  112
END

HMDB0041118
     RDKit          3D
Camelliatannin G
112122  0  0  0  0  0  0  0  0999 V2000
   -1.7400   -2.6951    3.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -2.3938    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.0292    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.6633    1.2138 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
20-(3,4-Dihydroxyphenyl)-14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylate	Generator
Camelliatannin g	MeSH

Chemical Formula

C₄₉H₃₄O₂₉

Average Molecular Weight

1086.7769

Monoisotopic Molecular Weight

1086.118575126

IUPAC Name

20-(3,4-dihydroxyphenyl)-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}-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0¹,¹⁶.0⁵,²⁸.0⁶,¹¹.0¹⁷,²⁶.0¹⁸,²³]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid

Traditional Name

CAS Registry Number

154524-53-5

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC34C1C1OC(=O)C3=C(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(O)(OC4=O)C(O)=O)C=C2O

InChI Identifier

InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)

InChI Key

MMIYRWRTSJNIBU-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041118)

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	2.92 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	490.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	245.43 m³·mol⁻¹	ChemAxon
Polarizability	95.99 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]-	334.049	30932474
DeepCCS	[M+Na]+	307.946	30932474
AllCCS	[M+H]+	292.0	32859911
AllCCS	[M+H-H2O]+	292.6	32859911
AllCCS	[M+NH4]+	291.3	32859911
AllCCS	[M+Na]+	291.2	32859911
AllCCS	[M-H]-	297.1	32859911
AllCCS	[M+Na-2H]-	302.2	32859911
AllCCS	[M+HCOO]-	307.8	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 G 10V, Positive-QTOF	splash10-014r-9000000004-a4a2302f41567c10206f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 20V, Positive-QTOF	splash10-0670-9100000006-25977a1e823cb458cf1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 40V, Positive-QTOF	splash10-004i-9406050104-f580058dc00302490f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 10V, Negative-QTOF	splash10-000f-9002002000-49d575af3941f538e06e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 20V, Negative-QTOF	splash10-0ldl-9502001003-194683eac29e5434920b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 40V, Negative-QTOF	splash10-05mo-7519022146-5d57c86fc26cae4bfe86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 10V, Positive-QTOF	splash10-000i-9000001000-368601758f900a944fb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 20V, Positive-QTOF	splash10-00kr-9000001004-1f43bf092a9a83e900de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 40V, Positive-QTOF	splash10-05ec-8800149005-17dd568b29d221fee894	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 10V, Negative-QTOF	splash10-000i-9000000000-f35688fc0b4b7689959b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 20V, Negative-QTOF	splash10-014r-9001013004-3ca42fc80c6b43944d26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliatannin G 40V, Negative-QTOF	splash10-054n-9001035006-14f369487236c59ba452	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

FDB021000

KNApSAcK ID

C00009330

Chemspider ID

17288140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16131433

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 G (HMDB0041118)

MOL for HMDB0041118 (Camelliatannin G)

3D MOL for HMDB0041118 (Camelliatannin G)

3D SDF for HMDB0041118 (Camelliatannin G)

3D-SDF for HMDB0041118 (Camelliatannin G)

PDB for HMDB0041118 (Camelliatannin G)

3D PDB for HMDB0041118 (Camelliatannin G)

SMILES for HMDB0041118 (Camelliatannin G)

INCHI for HMDB0041118 (Camelliatannin G)

Structure for HMDB0041118 (Camelliatannin G)

3D Structure for HMDB0041118 (Camelliatannin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra