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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:24 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039263

Secondary Accession Numbers

HMDB39263

Metabolite Identification

Common Name

Tercatain

Description

Tercatain 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. Tercatain is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, tercatain has been detected, but not quantified in, fruits and pomegranates. This could make tercatain a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121200392D          

 56 61  0  0  0  0            999 V2000
   -2.9901    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    3.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -0.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -0.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -0.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6404    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 46  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 51  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  2  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0039263
     RDKit          3D
Tercatain
 82 87  0  0  0  0  0  0  0  0999 V2000
    5.3217   -1.3632    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -2.3568    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.1266    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.8157    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.8918   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.3043   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    0.2632   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -0.6525   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.8221   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.8672   -1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.1491   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -3.5054   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -4.0444    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -5.4184    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -3.1796    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169   -3.7996    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.8430    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -1.0605    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.3136   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.1549   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    1.1641    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.4755   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    2.8149   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    4.1607   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.7829   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565    2.1520   -2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    0.4709   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.4368   -1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.1036    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    2.0173    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.3516    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.1650    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.4479    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.4321    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.1486   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    2.3187   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.5866   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    3.5625    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    4.8374   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    6.0246   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    7.2451   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    8.4149   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    7.3450   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2557    6.1723   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.2065   -2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    4.9365   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6462    1.4297   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4397   -1.3429    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.1378    3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.4338    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    5.9505    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0974   -3.0105    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -6.1917    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680   -8.2680    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -8.0195    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -4.6585    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 35  6  1  0
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  4 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 12 61  1  0
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 46 76  1  0
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 49 78  1  0
 51 79  1  0
 53 80  1  0
 55 81  1  0
 56 82  1  0
M  END


  Mrv0541 09121200392D          

 56 61  0  0  0  0            999 V2000
   -2.9901    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8838    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039263

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2

> <INCHI_KEY>
NALYUPYCMXELRP-UHFFFAOYSA-N

> <FORMULA>
C34H26O22

> <MOLECULAR_WEIGHT>
786.557

> <EXACT_MASS>
786.091572516

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
68.08837331408938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.679855862666666

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.79963074729885

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.340438427857429

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053671649626154

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
178.06040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039263
     RDKit          3D
Tercatain
 82 87  0  0  0  0  0  0  0  0999 V2000
    5.3217   -1.3632    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -2.3568    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.1266    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.8157    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.8918   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.3043   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    0.2632   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -0.6525   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.8221   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.8672   -1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.1491   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -3.5054   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0565    2.1520   -2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0794   -3.6979    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -3.8693    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -5.1015    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1894   -4.6585    0.8951 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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  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  2  0
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 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
  2 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 33  4  1  0
 47 39  1  0
 56 48  1  0
 35  6  1  0
 19 11  1  0
 27 20  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 12 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 22 65  1  0
 24 66  1  0
 26 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 40 73  1  0
 42 74  1  0
 44 75  1  0
 46 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 53 80  1  0
 55 81  1  0
 56 82  1  0
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  O   UNK     0      -5.582   2.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.555   4.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.839   4.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.250   4.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.533   4.876   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.817   4.235   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.171   2.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.171   1.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.631   2.824   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.631   1.539   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.966   6.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.250   7.186   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.636   8.726   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.533   6.416   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.945   7.186   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.193  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.603  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.219  -4.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.192  -4.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.962  -6.032   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.503  -6.032   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.450   4.362   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.450   2.824   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.090   1.283   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.450  -0.257   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.631  -0.257   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.758  -1.925   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.683  -1.668   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.683  -3.208   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.480  -2.437   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.790  -6.032   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.250  -6.032   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.480  -4.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.940  -4.748   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.171  -6.032   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.989  -6.032   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.219  -7.443   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.989  -8.726   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.503   1.283   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.684   0.769   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.711  -0.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.250  -8.726   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.480  -7.443   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.940  -7.443   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.171  -8.726   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.192  -7.443   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.962  -8.726   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.817   1.026   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.662   1.539   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.251   0.769   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.968   1.539   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.968   3.079   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.251   3.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.763   5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.662   3.079   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.945   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   17                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    5   12   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   10   16   18                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    9   22   24                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26    8   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34   36   44                                                  
CONECT   36   18   35   37                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37                                                            
CONECT   39   24   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   32   42   44                                                  
CONECT   44   35   43   45                                                  
CONECT   45   44                                                            
CONECT   46   20   37   47                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   40   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   49   53   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0039263
HETATM    1  O1  UNL     1       5.322  -1.363   0.720  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.568  -2.357   0.773  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.200  -2.127   0.586  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.664  -0.816   0.342  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.943  -0.892  -0.845  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.494   0.304  -1.366  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.148   0.263  -2.039  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.759  -0.653  -1.782  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.262  -1.822  -1.440  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.658  -2.867  -1.982  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.389  -2.149  -0.555  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.511  -3.505  -0.232  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.568  -4.044   0.461  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.610  -5.418   0.743  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.563  -3.180   0.856  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.617  -3.800   1.558  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.516  -1.843   0.582  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.567  -1.060   1.013  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.405  -1.314  -0.133  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.529   0.155  -0.262  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.747   1.164   0.277  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.137   2.476  -0.038  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.213   2.815  -0.819  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.524   4.161  -1.080  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.955   1.783  -1.322  1.00  0.00           C  
HETATM   26  O10 UNL     1      -6.056   2.152  -2.119  1.00  0.00           O  
HETATM   27  C17 UNL     1      -4.651   0.471  -1.070  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.499  -0.437  -1.650  1.00  0.00           O  
HETATM   29  C18 UNL     1      -1.677   1.104   1.245  1.00  0.00           C  
HETATM   30  O12 UNL     1      -1.742   2.017   2.228  1.00  0.00           O  
HETATM   31  O13 UNL     1      -0.579   0.352   1.450  1.00  0.00           O  
HETATM   32  C19 UNL     1       0.583   0.165   0.826  1.00  0.00           C  
HETATM   33  C20 UNL     1       1.765  -0.448   1.566  1.00  0.00           C  
HETATM   34  O14 UNL     1       2.399   0.432   2.401  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.203   1.149  -0.079  1.00  0.00           C  
HETATM   36  O15 UNL     1       0.556   2.319  -0.411  1.00  0.00           O  
HETATM   37  C22 UNL     1       1.147   3.587  -0.276  1.00  0.00           C  
HETATM   38  O16 UNL     1       2.334   3.562   0.203  1.00  0.00           O  
HETATM   39  C23 UNL     1       0.513   4.837  -0.634  1.00  0.00           C  
HETATM   40  C24 UNL     1       1.188   6.025  -0.363  1.00  0.00           C  
HETATM   41  C25 UNL     1       0.646   7.245  -0.706  1.00  0.00           C  
HETATM   42  O17 UNL     1       1.319   8.415  -0.435  1.00  0.00           O  
HETATM   43  C26 UNL     1      -0.591   7.345  -1.333  1.00  0.00           C  
HETATM   44  O18 UNL     1      -1.149   8.553  -1.684  1.00  0.00           O  
HETATM   45  C27 UNL     1      -1.256   6.172  -1.601  1.00  0.00           C  
HETATM   46  O19 UNL     1      -2.509   6.206  -2.234  1.00  0.00           O  
HETATM   47  C28 UNL     1      -0.707   4.937  -1.254  1.00  0.00           C  
HETATM   48  C29 UNL     1       5.079  -3.698   1.017  1.00  0.00           C  
HETATM   49  C30 UNL     1       6.421  -3.869   1.216  1.00  0.00           C  
HETATM   50  C31 UNL     1       6.998  -5.102   1.454  1.00  0.00           C  
HETATM   51  O20 UNL     1       8.360  -5.271   1.655  1.00  0.00           O  
HETATM   52  C32 UNL     1       6.122  -6.193   1.483  1.00  0.00           C  
HETATM   53  O21 UNL     1       6.679  -7.428   1.718  1.00  0.00           O  
HETATM   54  C33 UNL     1       4.769  -6.032   1.284  1.00  0.00           C  
HETATM   55  O22 UNL     1       3.882  -7.117   1.310  1.00  0.00           O  
HETATM   56  C34 UNL     1       4.246  -4.766   1.049  1.00  0.00           C  
HETATM   57  H1  UNL     1       3.508  -0.130   0.321  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.295   0.764  -1.956  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.380   0.317  -3.150  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.343   1.294  -1.901  1.00  0.00           H  
HETATM   61  H5  UNL     1      -1.737  -4.240  -0.523  1.00  0.00           H  
HETATM   62  H6  UNL     1      -4.384  -5.821   1.252  1.00  0.00           H  
HETATM   63  H7  UNL     1      -6.415  -3.366   1.923  1.00  0.00           H  
HETATM   64  H8  UNL     1      -6.339  -1.438   1.495  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.585   3.357   0.346  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.321   4.366  -1.659  1.00  0.00           H  
HETATM   67  H11 UNL     1      -6.646   1.430  -2.522  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.424  -1.427  -1.612  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.352  -0.793   0.221  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.440  -1.343   2.101  1.00  0.00           H  
HETATM   71  H15 UNL     1       2.473   0.138   3.339  1.00  0.00           H  
HETATM   72  H16 UNL     1       2.236   1.434   0.263  1.00  0.00           H  
HETATM   73  H17 UNL     1       2.160   5.951   0.131  1.00  0.00           H  
HETATM   74  H18 UNL     1       2.203   8.501   0.005  1.00  0.00           H  
HETATM   75  H19 UNL     1      -0.724   9.447  -1.523  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.928   7.077  -2.497  1.00  0.00           H  
HETATM   77  H21 UNL     1      -1.230   4.034  -1.480  1.00  0.00           H  
HETATM   78  H22 UNL     1       7.097  -3.011   1.191  1.00  0.00           H  
HETATM   79  H23 UNL     1       8.736  -6.192   1.828  1.00  0.00           H  
HETATM   80  H24 UNL     1       6.168  -8.268   1.769  1.00  0.00           H  
HETATM   81  H25 UNL     1       4.234  -8.020   1.474  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.189  -4.659   0.895  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   48
CONECT    3    4
CONECT    4    5   33   57
CONECT    5    6
CONECT    6    7   35   58
CONECT    7    8   59   60
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16   17
CONECT   16   63
CONECT   17   18   19   19
CONECT   18   64
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   29
CONECT   22   23   23   65
CONECT   23   24   25
CONECT   24   66
CONECT   25   26   27   27
CONECT   26   67
CONECT   27   28
CONECT   28   68
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   35   69
CONECT   33   34   70
CONECT   34   71
CONECT   35   36   72
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   73
CONECT   41   42   43   43
CONECT   42   74
CONECT   43   44   45
CONECT   44   75
CONECT   45   46   47   47
CONECT   46   76
CONECT   47   77
CONECT   48   49   49   56
CONECT   49   50   78
CONECT   50   51   52   52
CONECT   51   79
CONECT   52   53   54
CONECT   53   80
CONECT   54   55   56   56
CONECT   55   81
CONECT   56   82
END

HMDB0039263
     RDKit          3D
Tercatain
 82 87  0  0  0  0  0  0  0  0999 V2000
    5.3217   -1.3632    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -2.3568    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.1266    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.8157    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.8918   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.3043   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    0.2632   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -0.6525   -1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.8221   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.8672   -1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.1491   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -3.5054   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -4.0444    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -5.4184    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -3.1796    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169   -3.7996    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.8430    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -1.0605    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.3136   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.1549   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    1.1641    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.4755   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    2.8149   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    4.1607   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.7829   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565    2.1520   -2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    0.4709   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.4368   -1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.1036    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    2.0173    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.3516    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.1650    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.4479    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.4321    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.1486   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    2.3187   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.5866   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    3.5625    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    4.8374   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    6.0246   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    7.2451   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    8.4149   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    7.3450   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    8.5532   -1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    6.1723   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.2065   -2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    4.9365   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -3.6979    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -3.8693    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -5.1015    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -5.2705    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -6.1932    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -7.4277    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -6.0315    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -7.1170    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -4.7657    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.1303    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.7644   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.3169   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    1.2944   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.2401   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -5.8210    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -3.3661    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -1.4379    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    3.3573    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    4.3659   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    1.4297   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.4267   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.7928    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -1.3429    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.1378    3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.4338    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    5.9505    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    8.5013    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    9.4471   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    7.0766   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    4.0341   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -3.0105    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -6.1917    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680   -8.2680    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -8.0195    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -4.6585    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Di-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose	HMDB
6,7,8,11,12,13,22-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₆O₂₂

Average Molecular Weight

786.557

Monoisotopic Molecular Weight

786.091572516

IUPAC Name

6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate

Traditional Name

6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

103744-87-2

SMILES

OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2

InChI Key

NALYUPYCMXELRP-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

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: HMDB0039263)

Pomegranate (FooDB: FOOD00151)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.68	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.06 m³·mol⁻¹	ChemAxon
Polarizability	68.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	259.349	30932474
DeepCCS	[M-H]-	257.57	30932474
DeepCCS	[M-2H]-	291.603	30932474
DeepCCS	[M+Na]+	265.518	30932474
AllCCS	[M+H]+	253.6	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	253.9	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	259.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tercatain	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2OC(=O)C1=CC(O)=C(O)C(O)=C1	8876.5	Standard polar	33892256
Tercatain	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2OC(=O)C1=CC(O)=C(O)C(O)=C1	5978.7	Standard non polar	33892256
Tercatain	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2OC(=O)C1=CC(O)=C(O)C(O)=C1	7288.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0900242000-9a0fcf11b398ef8f0341	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tercatain GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 10V, Positive-QTOF	splash10-0g4i-0900001300-b46c6db5eb97690288b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 20V, Positive-QTOF	splash10-0udi-0900000100-6ede662c26059f67998a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 40V, Positive-QTOF	splash10-0ufr-0900100100-889a2503c4fcb7eee190	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 10V, Negative-QTOF	splash10-014r-0900001400-76c1a1dffe0ae542c94b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 20V, Negative-QTOF	splash10-014i-1900101200-2c1830623cf1fbf5e26a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 40V, Negative-QTOF	splash10-014i-0900100000-1c658c97ae9a6cc48f56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 10V, Positive-QTOF	splash10-014r-0900007200-8522bd23fa58e6800f80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 20V, Positive-QTOF	splash10-0uy0-0900104400-566fb345b1d5d19319bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 40V, Positive-QTOF	splash10-0udi-2910100300-6caf9adb6ee78de91cbf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 10V, Negative-QTOF	splash10-00kr-0600003900-c268184ce2a28857b430	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 20V, Negative-QTOF	splash10-014i-0900014700-d0ee9092f3d004ed4945	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tercatain 40V, Negative-QTOF	splash10-00or-2900000200-8423d00d9db3cf3bb88a	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

FDB018803

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14411424

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 Tercatain (HMDB0039263)

MOL for HMDB0039263 (Tercatain)

3D MOL for HMDB0039263 (Tercatain)

3D SDF for HMDB0039263 (Tercatain)

3D-SDF for HMDB0039263 (Tercatain)

PDB for HMDB0039263 (Tercatain)

3D PDB for HMDB0039263 (Tercatain)

SMILES for HMDB0039263 (Tercatain)

INCHI for HMDB0039263 (Tercatain)

Structure for HMDB0039263 (Tercatain)

3D Structure for HMDB0039263 (Tercatain)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra