Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:14 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033274

Secondary Accession Numbers

HMDB33274

Metabolite Identification

Common Name

Guavin B

Description

Guavin B 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. Guavin B has been detected, but not quantified in, fruits and guavas (Psidium guajava). This could make guavin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Guavin B.

Structure

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


  Mrv0541 05061307012D          

 50 55  0  0  0  0            999 V2000
    1.9948    3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 20  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 29  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 31  2  0  0  0  0
 46 32  2  0  0  0  0
 47 10  1  0  0  0  0
 47 31  1  0  0  0  0
 48 12  1  0  0  0  0
 48 33  1  0  0  0  0
 49 19  1  0  0  0  0
 49 33  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END

HMDB0033274
     RDKit          3D
Guavin B
 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.7796    1.3439    2.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.6866    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.4417    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -1.2311    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.5421   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3841   -0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.6133   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.5128   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.4943   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.5045   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -2.5584   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -3.5864   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5864   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -1.7597    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -2.9728    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407   -0.7593    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.5146    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    1.4133    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709    1.1119    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.1647    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -1.0688    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.5927    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    0.3971    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.5559   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.1426   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.9436   -3.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0941   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    2.0661   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.3021   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.1580   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    1.1630   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    2.0542   -2.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2725   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.5969   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976   -1.5067   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -2.3370   -2.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.6060   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298   -2.5297   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -0.7627    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -0.9022    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    0.1843    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    1.0661    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    1.2951    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    2.1639    3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7971    3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.6494    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    2.5515    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    3.2071    3.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    1.7098    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6863    1.5787    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.8939   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -2.0101    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2038    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.1576   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -3.2601   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -4.3140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    0.7979   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    2.4388    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190    1.8204    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1791   -0.4275    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914   -2.0840    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    0.6134    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.2530    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.4935   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7477   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6037   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    2.8647   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.4832   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5578   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070   -3.0086   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2495   -3.1492   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.5769    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    2.3749    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    4.0889    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    3.0461    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118    1.1227    0.2761 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 43  2  1  0
 29  5  1  0
 41 33  1  0
 49 42  1  0
 24  9  1  0
 21 16  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 10 55  1  0
 12 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 34 69  1  0
 36 70  1  0
 38 71  1  0
 40 72  1  0
 44 73  1  0
 46 74  1  0
 48 75  1  0
 50 76  1  0
M  END


  Mrv0541 05061307012D          

 50 55  0  0  0  0            999 V2000
    1.9948    3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 20  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 29  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 31  2  0  0  0  0
 46 32  2  0  0  0  0
 47 10  1  0  0  0  0
 47 31  1  0  0  0  0
 48 12  1  0  0  0  0
 48 33  1  0  0  0  0
 49 19  1  0  0  0  0
 49 33  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033274

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2

> <INCHI_KEY>
RPZNIDVYYGUDPA-UHFFFAOYSA-N

> <FORMULA>
C33H26O17

> <MOLECULAR_WEIGHT>
694.5493

> <EXACT_MASS>
694.116999406

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.00276209058036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.9970221083333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8377313571954685

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.350677386556218

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67596783921502

> <JCHEM_POLAR_SURFACE_AREA>
290.43

> <JCHEM_REFRACTIVITY>
165.32820000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033274
     RDKit          3D
Guavin B
 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.7796    1.3439    2.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.6866    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.4417    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -1.2311    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.5421   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3841   -0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.6133   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.5128   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.4943   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.5045   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -2.5584   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -3.5864   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5864   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -1.7597    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -2.9728    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407   -0.7593    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.5146    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    1.4133    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709    1.1119    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.1647    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -1.0688    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.5927    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    0.3971    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.5559   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.1426   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.9436   -3.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0941   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    2.0661   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.3021   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.1580   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    1.1630   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    2.0542   -2.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2725   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.5969   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976   -1.5067   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -2.3370   -2.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.6060   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298   -2.5297   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -0.7627    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -0.9022    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    0.1843    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    1.0661    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    1.2951    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    2.1639    3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7971    3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.6494    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    2.5515    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    3.2071    3.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    1.7098    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6863    1.5787    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.8939   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -2.0101    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2038    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.1576   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -3.2601   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -4.3140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    0.7979   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    2.4388    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190    1.8204    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1791   -0.4275    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914   -2.0840    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    0.6134    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.2530    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.4935   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7477   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6037   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    2.8647   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.4832   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5578   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070   -3.0086   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2495   -3.1492   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.5769    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    2.3749    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    4.0889    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    3.0461    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118    1.1227    0.2761 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 43  2  1  0
 29  5  1  0
 41 33  1  0
 49 42  1  0
 24  9  1  0
 21 16  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 10 55  1  0
 12 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 34 69  1  0
 36 70  1  0
 38 71  1  0
 40 72  1  0
 44 73  1  0
 46 74  1  0
 48 75  1  0
 50 76  1  0
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  C   UNK     0       3.724   6.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.513   7.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.504   5.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   7.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.075   4.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.231  -1.877   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.425   4.028   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.776   6.125   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.691  -7.491   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.895  -0.659   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   15                                                       
CONECT    7   12   16                                                       
CONECT    8   13   17                                                       
CONECT    9   14   18                                                       
CONECT   10   19   47                                                       
CONECT   11    4    5   23                                                  
CONECT   12    6    7   48                                                  
CONECT   13    8   20   31                                                  
CONECT   14    9   21   32                                                  
CONECT   15    6   22   34                                                  
CONECT   16    7   22   35                                                  
CONECT   17    8   24   36                                                  
CONECT   18    9   25   37                                                  
CONECT   19   10   30   49                                                  
CONECT   20   13   21   26                                                  
CONECT   21   14   20   27                                                  
CONECT   22   15   16   23                                                  
CONECT   23   11   22   38                                                  
CONECT   24   17   26   39                                                  
CONECT   25   18   27   40                                                  
CONECT   26   20   24   41                                                  
CONECT   27   21   25   42                                                  
CONECT   28   29   30   43                                                  
CONECT   29   28   33   44                                                  
CONECT   30   19   28   50                                                  
CONECT   31   13   45   47                                                  
CONECT   32   14   46   50                                                  
CONECT   33   29   48   49                                                  
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   10   31                                                       
CONECT   48   12   33                                                       
CONECT   49   19   33                                                       
CONECT   50   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0033274
HETATM    1  O1  UNL     1      -1.780   1.344   2.340  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.786   0.687   1.797  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.712  -0.442   1.088  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.885  -1.231   0.347  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.815  -0.542  -0.419  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.107  -1.384  -0.956  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.202  -0.613  -1.390  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.230  -1.513  -1.655  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.514  -1.494  -1.171  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.385  -2.505  -1.563  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.674  -2.558  -1.131  1.00  0.00           C  
HETATM   12  O5  UNL     1       6.530  -3.586  -1.541  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.219  -1.586  -0.252  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.580  -1.760   0.177  1.00  0.00           C  
HETATM   15  O6  UNL     1       8.046  -2.973   0.218  1.00  0.00           O  
HETATM   16  C10 UNL     1       8.541  -0.759   0.572  1.00  0.00           C  
HETATM   17  C11 UNL     1       8.576   0.515   0.054  1.00  0.00           C  
HETATM   18  C12 UNL     1       9.515   1.413   0.477  1.00  0.00           C  
HETATM   19  C13 UNL     1      10.471   1.112   1.432  1.00  0.00           C  
HETATM   20  C14 UNL     1      10.441  -0.165   1.956  1.00  0.00           C  
HETATM   21  C15 UNL     1       9.508  -1.069   1.541  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.363  -0.593   0.140  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.721   0.397   0.994  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.018  -0.556  -0.326  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.756   0.143  -2.625  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.817   0.944  -3.042  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.358   1.094  -2.202  1.00  0.00           C  
HETATM   28  O9  UNL     1       0.101   2.066  -1.322  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.464   0.302  -1.524  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.452   1.158  -1.098  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.802   1.163  -1.548  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.141   2.054  -2.456  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.858   0.273  -1.104  1.00  0.00           C  
HETATM   34  C23 UNL     1      -5.294  -0.597  -2.134  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.298  -1.507  -1.885  1.00  0.00           C  
HETATM   36  O12 UNL     1      -6.691  -2.337  -2.920  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.905  -1.606  -0.657  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.930  -2.530  -0.384  1.00  0.00           O  
HETATM   39  C26 UNL     1      -6.494  -0.763   0.358  1.00  0.00           C  
HETATM   40  O14 UNL     1      -7.134  -0.902   1.577  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.467   0.184   0.136  1.00  0.00           C  
HETATM   42  C28 UNL     1      -5.269   1.066   1.308  1.00  0.00           C  
HETATM   43  C29 UNL     1      -4.122   1.295   2.023  1.00  0.00           C  
HETATM   44  C30 UNL     1      -4.179   2.164   3.118  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.342   2.797   3.508  1.00  0.00           C  
HETATM   46  O15 UNL     1      -5.325   3.649   4.610  1.00  0.00           O  
HETATM   47  C32 UNL     1      -6.479   2.552   2.776  1.00  0.00           C  
HETATM   48  O16 UNL     1      -7.667   3.207   3.186  1.00  0.00           O  
HETATM   49  C33 UNL     1      -6.484   1.710   1.690  1.00  0.00           C  
HETATM   50  O17 UNL     1      -7.686   1.579   1.065  1.00  0.00           O  
HETATM   51  H1  UNL     1      -2.441  -1.894  -0.391  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.418  -2.010   1.026  1.00  0.00           H  
HETATM   53  H3  UNL     1      -0.335   0.204   0.257  1.00  0.00           H  
HETATM   54  H4  UNL     1       1.474   0.158  -0.634  1.00  0.00           H  
HETATM   55  H5  UNL     1       3.984  -3.260  -2.238  1.00  0.00           H  
HETATM   56  H6  UNL     1       6.239  -4.314  -2.156  1.00  0.00           H  
HETATM   57  H7  UNL     1       7.839   0.798  -0.705  1.00  0.00           H  
HETATM   58  H8  UNL     1       9.565   2.439   0.078  1.00  0.00           H  
HETATM   59  H9  UNL     1      11.219   1.820   1.772  1.00  0.00           H  
HETATM   60  H10 UNL     1      11.179  -0.428   2.707  1.00  0.00           H  
HETATM   61  H11 UNL     1       9.491  -2.084   1.965  1.00  0.00           H  
HETATM   62  H12 UNL     1       6.481   0.613   1.510  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.382   0.253   0.009  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.358  -0.494  -3.414  1.00  0.00           H  
HETATM   65  H15 UNL     1       1.841   1.748  -2.475  1.00  0.00           H  
HETATM   66  H16 UNL     1      -0.734   1.604  -3.101  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.455   2.865  -1.332  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.734  -0.483  -2.271  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.899  -0.558  -3.137  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.407  -3.009  -2.796  1.00  0.00           H  
HETATM   71  H21 UNL     1      -8.250  -3.149  -1.087  1.00  0.00           H  
HETATM   72  H22 UNL     1      -7.853  -1.577   1.711  1.00  0.00           H  
HETATM   73  H23 UNL     1      -3.283   2.375   3.718  1.00  0.00           H  
HETATM   74  H24 UNL     1      -6.208   4.089   4.853  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.517   3.046   2.668  1.00  0.00           H  
HETATM   76  H26 UNL     1      -8.012   1.123   0.276  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4
CONECT    4    5   51   52
CONECT    5    6   29   53
CONECT    6    7
CONECT    7    8   25   54
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   55
CONECT   11   12   13   13
CONECT   12   56
CONECT   13   14   22
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   57
CONECT   18   19   19   58
CONECT   19   20   59
CONECT   20   21   21   60
CONECT   21   61
CONECT   22   23   24   24
CONECT   23   62
CONECT   24   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   68
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   41
CONECT   34   35   69
CONECT   35   36   37   37
CONECT   36   70
CONECT   37   38   39
CONECT   38   71
CONECT   39   40   41   41
CONECT   40   72
CONECT   41   42
CONECT   42   43   43   49
CONECT   43   44
CONECT   44   45   45   73
CONECT   45   46   47
CONECT   46   74
CONECT   47   48   49   49
CONECT   48   75
CONECT   49   50
CONECT   50   76
END

HMDB0033274
     RDKit          3D
Guavin B
 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.7796    1.3439    2.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.6866    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.4417    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -1.2311    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.5421   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3841   -0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.6133   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.5128   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.4943   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.5045   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -2.5584   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -3.5864   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.5864   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -1.7597    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -2.9728    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407   -0.7593    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.5146    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    1.4133    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709    1.1119    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.1647    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -1.0688    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.5927    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    0.3971    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.5559   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.1426   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.9436   -3.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0941   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    2.0661   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.3021   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.1580   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    1.1630   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    2.0542   -2.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    0.2725   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938   -0.5969   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976   -1.5067   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -2.3370   -2.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053   -1.6060   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298   -2.5297   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -0.7627    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -0.9022    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    0.1843    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    1.0661    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    1.2951    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    2.1639    3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7971    3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    3.6494    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    2.5515    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    3.2071    3.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    1.7098    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6863    1.5787    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.8939   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -2.0101    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2038    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.1576   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -3.2601   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -4.3140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    0.7979   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    2.4388    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190    1.8204    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1791   -0.4275    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914   -2.0840    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    0.6134    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.2530    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.4935   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7477   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6037   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    2.8647   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.4832   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.5578   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070   -3.0086   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2495   -3.1492   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.5769    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    2.3749    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    4.0889    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    3.0461    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118    1.1227    0.2761 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
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 43  2  1  0
 29  5  1  0
 41 33  1  0
 49 42  1  0
 24  9  1  0
 21 16  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 10 55  1  0
 12 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 34 69  1  0
 36 70  1  0
 38 71  1  0
 40 72  1  0
 44 73  1  0
 46 74  1  0
 48 75  1  0
 50 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Chloro-4-[5-(3-thienyl)-2-thienyl]-3-butyn-2-ol, 8ci	HMDB
Guavin b	MeSH

Chemical Formula

C₃₃H₂₆O₁₇

Average Molecular Weight

694.5493

Monoisotopic Molecular Weight

694.116999406

IUPAC Name

13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

Traditional Name

13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

CAS Registry Number

94530-90-2

SMILES

OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2

InChI Key

RPZNIDVYYGUDPA-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
Phenolic glycoside
Benzophenone
Aryl-phenylketone
Diphenylmethane
Gallic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
Secondary alcohol
1,2-diol
Lactone
Ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.86 g/L	ALOGPS
logP	2.84	ALOGPS
logP	4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.33 m³·mol⁻¹	ChemAxon
Polarizability	64 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.771	31661259
DarkChem	[M-H]-	243.971	31661259
DeepCCS	[M+H]+	243.603	30932474
DeepCCS	[M-H]-	241.778	30932474
DeepCCS	[M-2H]-	275.207	30932474
DeepCCS	[M+Na]+	249.277	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	245.5	32859911
AllCCS	[M+Na]+	245.7	32859911
AllCCS	[M-H]-	238.0	32859911
AllCCS	[M+Na-2H]-	240.1	32859911
AllCCS	[M+HCOO]-	242.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.99 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6493 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	79.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2579.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	831.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	650.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	735.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	853.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	520.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1882.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	528.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	402.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	469.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guavin B	OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1	7460.4	Standard polar	33892256
Guavin B	OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1	5326.3	Standard non polar	33892256
Guavin B	OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1	6331.0	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 - Guavin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-5126904000-4dae1ff2abca0e94a2d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guavin B GC-MS (TMS_2_15) - 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 - Guavin B 10V, Positive-QTOF	splash10-001i-0196006000-3c4753185bdfec232687	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 20V, Positive-QTOF	splash10-001i-0390001000-2a8ef3a23f55b5d1ec48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 40V, Positive-QTOF	splash10-001i-0191000000-675ea5838bab005efb6d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 10V, Negative-QTOF	splash10-002f-0052119000-3bd229067678ebc6b5fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 20V, Negative-QTOF	splash10-004i-0490121000-dee72d511b4d96e00358	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 40V, Negative-QTOF	splash10-004i-3972000000-f3f7ef88795563c38508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 10V, Negative-QTOF	splash10-0006-0020009000-9f02af63913f01c319cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 20V, Negative-QTOF	splash10-004i-0392103000-0121804b11845fc2c78e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 40V, Negative-QTOF	splash10-004i-4920000000-f2baf53d00110e1a3ebc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 10V, Positive-QTOF	splash10-0002-0110009000-db0450dfdfadf573ea72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 20V, Positive-QTOF	splash10-0udj-0940206000-427f3658d22569b38606	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guavin B 40V, Positive-QTOF	splash10-004i-9534502000-084c12979548237142cb	2021-09-22	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

FDB011297

KNApSAcK ID

Not Available

Chemspider ID

74886396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78172774

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834401

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Guavin B → [13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxidanesulfonic acid	details
Guavin B → [13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Guavin B → 6-[2-benzoyl-3-hydroxy-5-({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-22-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-23-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-4,5,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,5,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Guavin B → 6-{[13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Guavin B (HMDB0033274)

MOL for HMDB0033274 (Guavin B)

3D MOL for HMDB0033274 (Guavin B)

3D SDF for HMDB0033274 (Guavin B)

3D-SDF for HMDB0033274 (Guavin B)

PDB for HMDB0033274 (Guavin B)

3D PDB for HMDB0033274 (Guavin B)

SMILES for HMDB0033274 (Guavin B)

INCHI for HMDB0033274 (Guavin B)

Structure for HMDB0033274 (Guavin B)

3D Structure for HMDB0033274 (Guavin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions