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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:24 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034097

Secondary Accession Numbers

HMDB34097

Metabolite Identification

Common Name

Bicornin

Description

Bicornin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Bicornin is an extremely weak basic (essentially neutral) compound (based on its pKa). Bicornin is an ellagitannin found in the Myrtales Trapa bicornis (water caltrop) and Syzygium aromaticum (clove).

Structure

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


  Mrv0541 05061307342D          

 78 86  0  0  0  0            999 V2000
   -4.5469    3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -3.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -2.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -4.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8249    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2781   -4.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1636   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3146    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0160    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4365    0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    3.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    5.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -3.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 78  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 68  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 68  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  2  0  0  0  0
 24 25  2  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 75  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 47  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 77  1  0  0  0  0
 75 76  1  0  0  0  0
M  END

HMDB0034097
     RDKit          3D
Bicornin
110118  0  0  0  0  0  0  0  0999 V2000
   -4.4728   -3.5202    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -3.4664   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.7731   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -2.0755    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.4632    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.1603    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.7420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.3768   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -3.1794   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -3.5532   -1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -3.6846    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -5.0957    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -5.7278    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -7.1029    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -4.9436    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -5.5971    2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -3.5777    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -2.8498    2.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.9093    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.5370    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.3886    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.1381   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.4273   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.2843   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.8984   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    3.1116   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    3.4675   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    3.8894   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2181    5.6906   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5835    5.2998    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    3.1826    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.2296    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.3261    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.4170    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2565    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.4220    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.9253    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.9832    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.2476    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.6325    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.1243   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.2168   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.6840   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.8048   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    3.0374   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.4310   -3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    4.7071   -4.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    5.0614   -5.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    5.6616   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    6.9565   -3.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    5.3048   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    6.2951   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    4.0133   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.6005    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.1553    1.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.9335    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.9521    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.7217    2.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    2.4859    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    3.2485    4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    3.9965    4.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    3.2467    5.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    4.0047    6.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.4970    5.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.5036    6.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.7700    4.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -4.1600   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -4.8526   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -5.5182   -3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -6.2183   -3.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307342D          

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M  END
> <DATABASE_ID>
HMDB0034097

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2

> <INCHI_KEY>
DOTJYWQAPHIAIF-UHFFFAOYSA-N

> <FORMULA>
C48H32O30

> <MOLECULAR_WEIGHT>
1088.7497

> <EXACT_MASS>
1088.097839684

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
94.6979573848221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.416037871

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.905741237349719

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.798533152063621

> <JCHEM_PKA_STRONGEST_BASIC>
-4.792894285649866

> <JCHEM_POLAR_SURFACE_AREA>
499.94000000000017

> <JCHEM_REFRACTIVITY>
247.79170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034097
     RDKit          3D
Bicornin
110118  0  0  0  0  0  0  0  0999 V2000
   -4.4728   -3.5202    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -3.4664   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.7731   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -2.0755    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.4632    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.1603    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.7420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.3768   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -3.1794   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -3.5532   -1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -3.6846    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -5.0957    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -5.7278    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -7.1029    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -4.9436    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -5.5971    2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -3.5777    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -2.8498    2.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.9093    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.5370    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.3886    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.1381   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.4273   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.2843   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.8984   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    3.1116   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    3.4675   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    3.8894   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    3.5288   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    4.4880    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    5.6906   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    4.3203    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    5.2998    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    3.1826    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.2296    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.3261    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.4170    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2565    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.4220    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.9253    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.9832    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.2476    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.6325    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.1243   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.2168   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.6840   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.8048   -2.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    3.0374   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.4310   -3.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    4.7071   -4.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    5.0614   -5.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    5.6616   -3.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    6.9565   -3.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    5.3048   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    6.2951   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    4.0133   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.6005    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.1553    1.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.9335    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.9521    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.7217    2.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    2.4859    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    3.2485    4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    3.9965    4.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    3.2467    5.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    4.0047    6.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.4970    5.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.5036    6.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.7700    4.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -4.1600   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -4.8526   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -5.5182   -3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -6.2183   -3.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -5.5188   -4.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -6.1752   -5.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -4.8187   -4.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -4.7873   -5.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -4.1542   -2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.2731    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.4887   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.4232    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -3.8716    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -5.7388   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -7.5207    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312   -4.9910    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   -1.8332    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.0051   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    1.6992   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    5.8980   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    6.1646    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    3.0633    2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.7106    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.4033   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -0.6894   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    2.7247   -4.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    4.3566   -6.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    7.1891   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    7.2233   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    3.7645   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -0.4722   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    2.4716    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    4.5726    5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    4.0899    7.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    1.9397    6.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    1.1682    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -4.8663   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2910   -6.2294   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -6.6895   -5.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -5.2627   -5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -3.6111   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -8.488   5.727   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.078   5.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.836   6.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.426   5.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.259   3.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.501   2.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.910   3.576   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.152   2.665   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.193   9.330   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.951   8.419   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.118   6.888   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.877   5.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.533   6.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.701   8.129   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.110   8.749   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.094  -7.183   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.183  -5.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.652  -6.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.742  -4.866   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.210  -4.712   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.808  -5.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.601  -5.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.843  -5.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.253  -5.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.495  -6.230   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.327  -7.760   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.032  -7.518   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.334  -4.364   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.803  -4.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.893  -3.289   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.362  -3.457   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.423  -2.101   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.768  -1.351   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.334   2.257   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.925   2.877   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.683   1.966   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.273   2.586   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.031   1.676   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.199   0.145   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.386  -7.800   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.976  -7.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.266  -8.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.675  -7.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.917  -8.381   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.750  -9.912   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.163  -3.692   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.012  -1.316   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.478  -1.937   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.305  -1.056   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.104  -0.436   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.346  -1.347   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.547  -0.146   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.380   1.385   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.622   2.296   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.454   3.827   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.044   4.447   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.198   3.536   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.030   2.005   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.272   1.095   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.681   1.715   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.849   3.246   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.607   4.157   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.999   5.318   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.757   4.408   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.347   5.028   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.105   4.117   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.180   6.559   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.541   9.040   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.374  10.570   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.769  -3.498   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.178  -2.877   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.420  -3.788   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.830  -3.168   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.072  -4.079   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.904  -5.610   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -7.146  -6.520   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -7.481  -3.458   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -6.004   7.548   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   78                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   68                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   56                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   68                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   29                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   44                                                       
CONECT   27   18                                                            
CONECT   28   29                                                            
CONECT   29   17   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   19   30   32                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36   64                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   66                                                  
CONECT   38   37   39   54                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   21   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   23   42   44                                                  
CONECT   44   26   43   45                                                  
CONECT   45   44                                                            
CONECT   46   22                                                            
CONECT   47   32   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   71                                                       
CONECT   52   49   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   38   53                                                       
CONECT   55   56                                                            
CONECT   56   12   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   53   57   59                                                  
CONECT   59   50   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61    5   60   62                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64   35   63   65                                                  
CONECT   65   64   66   67                                                  
CONECT   66   37   65                                                       
CONECT   67   65                                                            
CONECT   68   10   14   69                                                  
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   51   70   72                                                  
CONECT   72   24   71   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   25   74   76                                                  
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78    3                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

COMPND    HMDB0034097
HETATM    1  O1  UNL     1      -4.473  -3.520   0.365  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.654  -3.466  -0.584  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.464  -2.773  -0.488  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.094  -2.075   0.700  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.896  -2.463   1.227  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.129  -2.160   0.333  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.441  -2.742   0.777  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.435  -2.377  -0.155  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.468  -3.179  -0.605  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.478  -3.553  -1.845  1.00  0.00           O  
HETATM   11  C6  UNL     1       4.602  -3.685   0.185  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.700  -5.096   0.280  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.664  -5.728   1.007  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.755  -7.103   1.098  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.581  -4.944   1.675  1.00  0.00           C  
HETATM   16  O7  UNL     1       7.578  -5.597   2.431  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.508  -3.578   1.594  1.00  0.00           C  
HETATM   18  O8  UNL     1       7.479  -2.850   2.303  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.519  -2.909   0.846  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.595  -1.537   0.855  1.00  0.00           O  
HETATM   21  C12 UNL     1       5.005  -0.389   0.421  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.713   0.138  -0.662  1.00  0.00           C  
HETATM   23  O10 UNL     1       6.873  -0.427  -1.221  1.00  0.00           O  
HETATM   24  C14 UNL     1       5.296   1.284  -1.253  1.00  0.00           C  
HETATM   25  C15 UNL     1       4.167   1.898  -0.762  1.00  0.00           C  
HETATM   26  C16 UNL     1       3.971   3.112  -1.423  1.00  0.00           C  
HETATM   27  O11 UNL     1       4.730   3.467  -2.406  1.00  0.00           O  
HETATM   28  O12 UNL     1       3.034   3.889  -1.065  1.00  0.00           O  
HETATM   29  C17 UNL     1       2.258   3.529  -0.079  1.00  0.00           C  
HETATM   30  C18 UNL     1       1.305   4.488   0.170  1.00  0.00           C  
HETATM   31  O13 UNL     1       1.218   5.691  -0.552  1.00  0.00           O  
HETATM   32  C19 UNL     1       0.383   4.320   1.142  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.583   5.300   1.416  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.382   3.183   1.884  1.00  0.00           C  
HETATM   35  C21 UNL     1       1.367   2.230   1.600  1.00  0.00           C  
HETATM   36  C22 UNL     1       2.361   2.326   0.650  1.00  0.00           C  
HETATM   37  C23 UNL     1       3.394   1.417   0.329  1.00  0.00           C  
HETATM   38  C24 UNL     1       3.823   0.256   0.943  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.299  -0.422   2.073  1.00  0.00           O  
HETATM   40  C25 UNL     1       0.964   0.925   2.258  1.00  0.00           C  
HETATM   41  O16 UNL     1       1.002   0.983   3.550  1.00  0.00           O  
HETATM   42  O17 UNL     1       0.579  -0.248   1.635  1.00  0.00           O  
HETATM   43  C26 UNL     1       0.295  -0.632   0.369  1.00  0.00           C  
HETATM   44  C27 UNL     1      -0.929  -0.124  -0.315  1.00  0.00           C  
HETATM   45  O18 UNL     1      -1.048   1.217  -0.634  1.00  0.00           O  
HETATM   46  C28 UNL     1      -1.041   1.684  -1.953  1.00  0.00           C  
HETATM   47  O19 UNL     1      -0.872   0.805  -2.835  1.00  0.00           O  
HETATM   48  C29 UNL     1      -1.208   3.037  -2.386  1.00  0.00           C  
HETATM   49  C30 UNL     1      -0.996   3.431  -3.683  1.00  0.00           C  
HETATM   50  C31 UNL     1      -1.217   4.707  -4.144  1.00  0.00           C  
HETATM   51  O20 UNL     1      -0.987   5.061  -5.467  1.00  0.00           O  
HETATM   52  C32 UNL     1      -1.679   5.662  -3.268  1.00  0.00           C  
HETATM   53  O21 UNL     1      -1.912   6.956  -3.697  1.00  0.00           O  
HETATM   54  C33 UNL     1      -1.910   5.305  -1.935  1.00  0.00           C  
HETATM   55  O22 UNL     1      -2.368   6.295  -1.113  1.00  0.00           O  
HETATM   56  C34 UNL     1      -1.672   4.013  -1.523  1.00  0.00           C  
HETATM   57  C35 UNL     1      -2.174  -0.601   0.403  1.00  0.00           C  
HETATM   58  O23 UNL     1      -2.408   0.155   1.573  1.00  0.00           O  
HETATM   59  C36 UNL     1      -3.547   0.934   1.738  1.00  0.00           C  
HETATM   60  O24 UNL     1      -4.381   0.952   0.805  1.00  0.00           O  
HETATM   61  C37 UNL     1      -3.807   1.722   2.934  1.00  0.00           C  
HETATM   62  C38 UNL     1      -4.959   2.486   3.026  1.00  0.00           C  
HETATM   63  C39 UNL     1      -5.223   3.249   4.151  1.00  0.00           C  
HETATM   64  O25 UNL     1      -6.375   3.997   4.209  1.00  0.00           O  
HETATM   65  C40 UNL     1      -4.323   3.247   5.197  1.00  0.00           C  
HETATM   66  O26 UNL     1      -4.581   4.005   6.319  1.00  0.00           O  
HETATM   67  C41 UNL     1      -3.156   2.497   5.152  1.00  0.00           C  
HETATM   68  O27 UNL     1      -2.261   2.504   6.211  1.00  0.00           O  
HETATM   69  C42 UNL     1      -2.955   1.770   4.019  1.00  0.00           C  
HETATM   70  C43 UNL     1      -3.979  -4.160  -1.826  1.00  0.00           C  
HETATM   71  C44 UNL     1      -5.156  -4.853  -1.988  1.00  0.00           C  
HETATM   72  C45 UNL     1      -5.458  -5.518  -3.158  1.00  0.00           C  
HETATM   73  O28 UNL     1      -6.640  -6.218  -3.331  1.00  0.00           O  
HETATM   74  C46 UNL     1      -4.580  -5.519  -4.236  1.00  0.00           C  
HETATM   75  O29 UNL     1      -4.846  -6.175  -5.430  1.00  0.00           O  
HETATM   76  C47 UNL     1      -3.401  -4.819  -4.061  1.00  0.00           C  
HETATM   77  O30 UNL     1      -2.485  -4.787  -5.112  1.00  0.00           O  
HETATM   78  C48 UNL     1      -3.103  -4.154  -2.889  1.00  0.00           C  
HETATM   79  H1  UNL     1      -2.932  -2.273   1.438  1.00  0.00           H  
HETATM   80  H2  UNL     1      -0.151  -2.489  -0.683  1.00  0.00           H  
HETATM   81  H3  UNL     1       1.667  -2.423   1.801  1.00  0.00           H  
HETATM   82  H4  UNL     1       1.338  -3.872   0.884  1.00  0.00           H  
HETATM   83  H5  UNL     1       3.996  -5.739  -0.275  1.00  0.00           H  
HETATM   84  H6  UNL     1       6.488  -7.521   1.648  1.00  0.00           H  
HETATM   85  H7  UNL     1       8.231  -4.991   2.904  1.00  0.00           H  
HETATM   86  H8  UNL     1       7.486  -1.833   2.287  1.00  0.00           H  
HETATM   87  H9  UNL     1       7.317   0.005  -1.991  1.00  0.00           H  
HETATM   88  H10 UNL     1       5.859   1.699  -2.111  1.00  0.00           H  
HETATM   89  H11 UNL     1       1.873   5.898  -1.297  1.00  0.00           H  
HETATM   90  H12 UNL     1      -0.580   6.165   0.891  1.00  0.00           H  
HETATM   91  H13 UNL     1      -0.348   3.063   2.690  1.00  0.00           H  
HETATM   92  H14 UNL     1       2.852  -0.711   2.747  1.00  0.00           H  
HETATM   93  H15 UNL     1       1.161  -0.403  -0.319  1.00  0.00           H  
HETATM   94  H16 UNL     1      -0.919  -0.689  -1.316  1.00  0.00           H  
HETATM   95  H17 UNL     1      -0.630   2.725  -4.445  1.00  0.00           H  
HETATM   96  H18 UNL     1      -0.647   4.357  -6.088  1.00  0.00           H  
HETATM   97  H19 UNL     1      -1.739   7.189  -4.659  1.00  0.00           H  
HETATM   98  H20 UNL     1      -2.543   7.223  -1.407  1.00  0.00           H  
HETATM   99  H21 UNL     1      -1.869   3.764  -0.501  1.00  0.00           H  
HETATM  100  H22 UNL     1      -3.021  -0.472  -0.335  1.00  0.00           H  
HETATM  101  H23 UNL     1      -5.645   2.472   2.195  1.00  0.00           H  
HETATM  102  H24 UNL     1      -6.617   4.573   5.013  1.00  0.00           H  
HETATM  103  H25 UNL     1      -4.018   4.090   7.127  1.00  0.00           H  
HETATM  104  H26 UNL     1      -1.424   1.940   6.130  1.00  0.00           H  
HETATM  105  H27 UNL     1      -2.049   1.168   3.948  1.00  0.00           H  
HETATM  106  H28 UNL     1      -5.866  -4.866  -1.155  1.00  0.00           H  
HETATM  107  H29 UNL     1      -7.291  -6.229  -2.556  1.00  0.00           H  
HETATM  108  H30 UNL     1      -5.692  -6.690  -5.585  1.00  0.00           H  
HETATM  109  H31 UNL     1      -2.678  -5.263  -5.962  1.00  0.00           H  
HETATM  110  H32 UNL     1      -2.163  -3.611  -2.783  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   70
CONECT    3    4
CONECT    4    5   57   79
CONECT    5    6
CONECT    6    7   43   80
CONECT    7    8   81   82
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   83
CONECT   13   14   15   15
CONECT   14   84
CONECT   15   16   17
CONECT   16   85
CONECT   17   18   19   19
CONECT   18   86
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   38
CONECT   22   23   24
CONECT   23   87
CONECT   24   25   25   88
CONECT   25   26   37
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   36   36
CONECT   30   31   32   32
CONECT   31   89
CONECT   32   33   34
CONECT   33   90
CONECT   34   35   35   91
CONECT   35   36   40
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   92
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   44   93
CONECT   44   45   57   94
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49   49   56
CONECT   49   50   95
CONECT   50   51   52   52
CONECT   51   96
CONECT   52   53   54
CONECT   53   97
CONECT   54   55   56   56
CONECT   55   98
CONECT   56   99
CONECT   57   58  100
CONECT   58   59
CONECT   59   60   60   61
CONECT   61   62   62   69
CONECT   62   63  101
CONECT   63   64   65   65
CONECT   64  102
CONECT   65   66   67
CONECT   66  103
CONECT   67   68   69   69
CONECT   68  104
CONECT   69  105
CONECT   70   71   71   78
CONECT   71   72  106
CONECT   72   73   74   74
CONECT   73  107
CONECT   74   75   76
CONECT   75  108
CONECT   76   77   78   78
CONECT   77  109
CONECT   78  110
END

HMDB0034097
     RDKit          3D
Bicornin
110118  0  0  0  0  0  0  0  0999 V2000
   -4.4728   -3.5202    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -3.4664   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.7731   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -2.0755    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.4632    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.1603    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.7420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.3768   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -3.1794   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -3.5532   -1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -3.6846    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -5.0957    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -5.7278    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -7.1029    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -4.9436    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -5.5971    2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -3.5777    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -2.8498    2.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.9093    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.5370    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.3886    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.1381   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.4273   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.2843   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.8984   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    3.1116   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    3.4675   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    3.8894   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    3.5288   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    4.4880    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    5.6906   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    4.3203    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    5.2998    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    3.1826    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.2296    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.3261    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.4170    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2565    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.4220    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.9253    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.9832    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.2476    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.6325    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6775   -5.2627   -5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -3.6111   -2.7834 H   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
4,5,6,22,23,29,30-Heptahydroxy-9,19,26-trioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₈H₃₂O₃₀

Average Molecular Weight

1088.7497

Monoisotopic Molecular Weight

1088.097839684

IUPAC Name

4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

124854-12-2

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3

InChI Identifier

InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2

InChI Key

DOTJYWQAPHIAIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Pentacarboxylic acid or derivatives
Macrolide
Galloyl ester
7,8-dihydroxycoumarin
Gallic acid or derivatives
Isocoumarin
Dihydroxybenzoic acid
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Diaryl ether
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Lactone
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034097)

Cellular substructure

Membrane (HMDB: HMDB0034097)

Source

Exogenous

Food

Food (HMDB: HMDB0034097)

Endogenous

Plant

Plant (HMDB: HMDB0034097)

Not Available

Nutrient (HMDB: HMDB0034097)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	3.8	ALOGPS
logP	5.42	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	499.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	247.79 m³·mol⁻¹	ChemAxon
Polarizability	94.7 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	293.473	30932474
DeepCCS	[M-H]-	291.82	30932474
DeepCCS	[M-2H]-	325.855	30932474
DeepCCS	[M+Na]+	299.63	30932474
AllCCS	[M+H]+	288.2	32859911
AllCCS	[M+H-H2O]+	289.0	32859911
AllCCS	[M+NH4]+	287.4	32859911
AllCCS	[M+Na]+	287.1	32859911
AllCCS	[M-H]-	294.6	32859911
AllCCS	[M+Na-2H]-	298.7	32859911
AllCCS	[M+HCOO]-	303.2	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 - Bicornin 10V, Positive-QTOF	splash10-0udi-2900104707-954ee7d894d1482b0075	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 20V, Positive-QTOF	splash10-0uk9-3901230205-1bda72b4b24db6e722e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 40V, Positive-QTOF	splash10-0uk9-0910001100-25f6f907b931141a0b08	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 10V, Negative-QTOF	splash10-00kr-9300001216-f8577b728db851fdc7a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 20V, Negative-QTOF	splash10-014i-2903020203-2b2627941dc6c8c7dc19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 40V, Negative-QTOF	splash10-014i-1900000000-f4ca1f7831c224a14725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 10V, Positive-QTOF	splash10-01bi-9100000207-9cbb0b446acb13161137	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 20V, Positive-QTOF	splash10-0uei-6900000102-814cfe33624fe6918c67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 40V, Positive-QTOF	splash10-0lfr-9600010302-d26bb6e30e4c941844d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 10V, Negative-QTOF	splash10-014r-7500000009-4ef5fd3c05a06e2ab276	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 20V, Negative-QTOF	splash10-0gdi-5900000004-0b510b8fbafdb6c1b9b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicornin 40V, Negative-QTOF	splash10-004s-9300000003-8f63f8e6d732233f13b0	2021-09-25	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

FDB012360

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bicornin

METLIN ID

Not Available

PubChem Compound

16170916

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 Bicornin (HMDB0034097)

MOL for HMDB0034097 (Bicornin)

3D MOL for HMDB0034097 (Bicornin)

3D SDF for HMDB0034097 (Bicornin)

3D-SDF for HMDB0034097 (Bicornin)

PDB for HMDB0034097 (Bicornin)

3D PDB for HMDB0034097 (Bicornin)

SMILES for HMDB0034097 (Bicornin)

INCHI for HMDB0034097 (Bicornin)

Structure for HMDB0034097 (Bicornin)

3D Structure for HMDB0034097 (Bicornin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra