NP-MRD: Showing NP-Card for psiguadial B (NP0040070)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:19:25 UTC

Updated at

2021-06-30 00:13:46 UTC

NP-MRD ID

NP0040070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psiguadial B

Provided By

JEOL Database JEOL Logo

Description

(1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0¹,¹⁰.0³,⁸.0¹⁴,¹⁷]Icosa-3,5,7-triene-4,6-dicarbaldehyde belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. psiguadial B is found in Psidium guajava. psiguadial B was first documented in 2010 (Shao, M., et al.). Based on a literature review very few articles have been published on (1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0¹,¹⁰.0³,⁸.0¹⁴,¹⁷]Icosa-3,5,7-triene-4,6-dicarbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

 69 74  0  0  0  0            999 V2000
   -1.8927   -6.4513   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -4.9750   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0785   -4.8271    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1669   -2.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7299   -2.9875   -1.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8705   -4.0822   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -3.5480    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -2.8882   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1959   -1.6981   -1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -2.0550   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0069   -1.9310   -2.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4609   -2.0679   -4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.5244   -2.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8291   -0.1839   -0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6970   -0.3091   -0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3847    0.1275    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581    1.6265    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5947    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.9541    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.3652    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.4182    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.0581    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.2622    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.0695    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.6436    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -0.2106    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.1702    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.7355    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.8613    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.1101    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.2653   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.9949   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.2497   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.9993   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.5204   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -6.5826   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -6.9916   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -6.9266   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -5.3355    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.7826    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -5.2708    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.9544   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -4.6013   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.4466   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -4.5557   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -4.3857    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.8611    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -3.6776   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.6089    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.3750   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.0452   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.0270   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2779   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.0024   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2364   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4328   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8097    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.8442   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.3907   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.4296    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.2976   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.6930   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.4237    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7380    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3350    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8836    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.0671    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -1.5900   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -2.2982   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 16 23  1  0  0  0  0
 34 35  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 34 23  2  0  0  0  0
 11 10  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 24 26  2  0  0  0  0
  6  2  1  0  0  0  0
 26 29  1  0  0  0  0
  2  4  1  0  0  0  0
 29 31  2  0  0  0  0
 31 34  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
  2  1  1  6  0  0  0
 18 19  1  0  0  0  0
 11  5  1  0  0  0  0
 19 20  2  0  0  0  0
  5 44  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
  6 45  1  6  0  0  0
 26 27  1  0  0  0  0
 15  9  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  6  0  0  0
 32 33  2  0  0  0  0
  8  7  1  0  0  0  0
 32 69  1  0  0  0  0
 15 59  1  6  0  0  0
 27 28  2  0  0  0  0
  6  7  1  0  0  0  0
 27 67  1  0  0  0  0
  9 35  1  6  0  0  0
 15 16  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 16 60  1  1  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 30 68  1  0  0  0  0
 25 66  1  0  0  0  0
M  END

     RDKit          3D

 69 74  0  0  0  0  0  0  0  0999 V2000
   -1.8927   -6.4513   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -4.9750   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0785   -4.8271    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1669   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -2.9875   -1.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8705   -4.0822   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -3.5480    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.8882   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.6981   -1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -2.0550   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.9310   -2.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4609   -2.0679   -4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.5244   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.1839   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.3091   -0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3847    0.1275    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581    1.6265    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5947    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.9541    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.3652    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.4182    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.0581    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.2622    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.0695    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.6436    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -0.2106    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.1702    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.7355    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.8613    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.1101    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.2653   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.9949   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.2497   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.9993   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.5204   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -6.5826   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -6.9916   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -6.9266   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -5.3355    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.7826    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -5.2708    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.9544   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -4.6013   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.4466   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -4.5557   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -4.3857    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.8611    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -3.6776   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.6089    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.3750   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.0452   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.0270   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2779   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.0024   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2364   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4328   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8097    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.8442   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.3907   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.4296    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.2976   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.6930   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.4237    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7380    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3350    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8836    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.0671    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -1.5900   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -2.2982   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 16 23  1  0
 34 35  1  0
 15 14  1  0
  9 10  1  0
 34 23  2  0
 11 10  1  0
 23 24  1  0
 11 13  1  0
 24 26  2  0
  6  2  1  0
 26 29  1  0
  2  4  1  0
 29 31  2  0
 31 34  1  0
  4  5  1  0
 13 14  1  0
 17 18  2  0
  2  1  1  6
 18 19  1  0
 11  5  1  0
 19 20  2  0
  5 44  1  1
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  3  1  0
 31 32  1  0
  9  8  1  0
 29 30  1  0
  6 45  1  6
 26 27  1  0
 15  9  1  0
 24 25  1  0
 11 12  1  6
 32 33  2  0
  8  7  1  0
 32 69  1  0
 15 59  1  6
 27 28  2  0
  6  7  1  0
 27 67  1  0
  9 35  1  6
 15 16  1  0
 10 50  1  0
 10 51  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
  8 48  1  0
  8 49  1  0
  7 46  1  0
  7 47  1  0
  4 42  1  0
  4 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 16 60  1  1
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 30 68  1  0
 25 66  1  0
M  END


  Mrv1652306212100193D          

 69 74  0  0  0  0            999 V2000
   -1.8927   -6.4513   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -4.9750   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0785   -4.8271    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1669   -2.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7299   -2.9875   -1.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8705   -4.0822   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -3.5480    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -2.8882   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1959   -1.6981   -1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -2.0550   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0069   -1.9310   -2.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4609   -2.0679   -4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.5244   -2.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8291   -0.1839   -0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6970   -0.3091   -0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3847    0.1275    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581    1.6265    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5947    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.9541    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.3652    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.4182    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.0581    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.2622    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.0695    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.6436    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -0.2106    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.1702    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.7355    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.8613    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.1101    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.2653   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.9949   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.2497   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.9993   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.5204   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -6.5826   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -6.9916   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -6.9266   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -5.3355    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.7826    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -5.2708    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.9544   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -4.6013   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.4466   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -4.5557   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -4.3857    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.8611    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -3.6776   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.6089    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.3750   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.0452   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.0270   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2779   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.0024   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2364   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4328   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8097    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.8442   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.3907   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.4296    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.2976   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.6930   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.4237    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7380    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3350    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8836    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.0671    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -1.5900   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -2.2982   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 16 23  1  0  0  0  0
 34 35  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 34 23  2  0  0  0  0
 11 10  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 24 26  2  0  0  0  0
  6  2  1  0  0  0  0
 26 29  1  0  0  0  0
  2  4  1  0  0  0  0
 29 31  2  0  0  0  0
 31 34  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
  2  1  1  6  0  0  0
 18 19  1  0  0  0  0
 11  5  1  0  0  0  0
 19 20  2  0  0  0  0
  5 44  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
  6 45  1  6  0  0  0
 26 27  1  0  0  0  0
 15  9  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  6  0  0  0
 32 33  2  0  0  0  0
  8  7  1  0  0  0  0
 32 69  1  0  0  0  0
 15 59  1  6  0  0  0
 27 28  2  0  0  0  0
  6  7  1  0  0  0  0
 27 67  1  0  0  0  0
  9 35  1  6  0  0  0
 15 16  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 16 60  1  1  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 30 68  1  0  0  0  0
 25 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C2=C(C(O[H])=C1C([H])=O)[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]1(O2)C([H])([H])C([H])([H])[C@]1([H])[C@]3([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-28(2)13-22-20(28)10-12-30-16-29(22,3)11-9-21(30)23(17-7-5-4-6-8-17)24-26(34)18(14-31)25(33)19(15-32)27(24)35-30/h4-8,14-15,20-23,33-34H,9-13,16H2,1-3H3/t20-,21+,22+,23+,29+,30-/m1/s1

> <INCHI_KEY>
VQEQFWRBNNDZOR-VJNGVMQUSA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.597

> <EXACT_MASS>
474.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.2923832438568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0^{1,10}.0^{3,8}.0^{14,17}]icosa-3(8),4,6-triene-4,6-dicarbaldehyde

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
7.842028393333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.246325963127365

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.72294150755924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9526398429698375

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
135.72179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0^{1,10}.0^{3,8}.0^{14,17}]icosa-3(8),4,6-triene-4,6-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 74  0  0  0  0  0  0  0  0999 V2000
   -1.8927   -6.4513   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -4.9750   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0785   -4.8271    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1669   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -2.9875   -1.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8705   -4.0822   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -3.5480    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.8882   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.6981   -1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -2.0550   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.9310   -2.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4609   -2.0679   -4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.5244   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.1839   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.3091   -0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3847    0.1275    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581    1.6265    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5947    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.9541    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.3652    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.4182    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.0581    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.2622    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.0695    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.6436    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -0.2106    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.1702    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.7355    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.8613    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.1101    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.2653   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.9949   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.2497   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.9993   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.5204   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -6.5826   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -6.9916   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -6.9266   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -5.3355    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.7826    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -5.2708    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.9544   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -4.6013   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.4466   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -4.5557   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -4.3857    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.8611    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -3.6776   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.6089    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.3750   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.0452   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.0270   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2779   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.0024   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2364   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4328   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8097    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.8442   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.3907   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.4296    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.2976   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.6930   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.4237    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7380    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3350    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8836    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.0671    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -1.5900   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -2.2982   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 16 23  1  0
 34 35  1  0
 15 14  1  0
  9 10  1  0
 34 23  2  0
 11 10  1  0
 23 24  1  0
 11 13  1  0
 24 26  2  0
  6  2  1  0
 26 29  1  0
  2  4  1  0
 29 31  2  0
 31 34  1  0
  4  5  1  0
 13 14  1  0
 17 18  2  0
  2  1  1  6
 18 19  1  0
 11  5  1  0
 19 20  2  0
  5 44  1  1
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  3  1  0
 31 32  1  0
  9  8  1  0
 29 30  1  0
  6 45  1  6
 26 27  1  0
 15  9  1  0
 24 25  1  0
 11 12  1  6
 32 33  2  0
  8  7  1  0
 32 69  1  0
 15 59  1  6
 27 28  2  0
  6  7  1  0
 27 67  1  0
  9 35  1  6
 15 16  1  0
 10 50  1  0
 10 51  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
  8 48  1  0
  8 49  1  0
  7 46  1  0
  7 47  1  0
  4 42  1  0
  4 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 16 60  1  1
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 30 68  1  0
 25 66  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.893  -6.451  -1.237  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.164  -4.975  -0.947  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.079  -4.827   0.271  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.604  -4.167  -2.216  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.730  -2.987  -1.680  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.871  -4.082  -0.985  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.194  -3.548   0.259  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.136  -2.888  -0.103  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.196  -1.698  -1.119  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.536  -2.055  -2.481  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.007  -1.931  -2.543  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.461  -2.068  -4.007  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.415  -0.524  -2.035  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.829  -0.184  -0.660  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.697  -0.309  -0.674  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.385   0.128   0.644  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.158   1.627   0.868  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.738   2.595   0.030  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.503   3.954   0.244  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.689   4.365   1.296  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.110   3.418   2.138  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.342   2.058   1.926  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.864  -0.262   0.630  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.721   0.070   1.698  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.157   0.644   2.809  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.098  -0.211   1.642  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.993   0.170   2.755  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.546   0.736   3.751  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.629  -0.861   0.526  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.979  -1.110   0.493  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.776  -1.265  -0.513  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.317  -1.995  -1.679  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.517  -2.250  -1.750  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.398  -0.999  -0.442  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.612  -1.520  -1.442  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.258  -6.583  -2.120  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.828  -6.992  -1.420  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.385  -6.927  -0.391  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.034  -5.335   0.100  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.304  -3.783   0.505  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.616  -5.271   1.159  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.674  -3.954  -2.304  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.259  -4.601  -3.162  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.349  -2.447  -0.946  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.129  -4.556  -1.646  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.019  -4.386   0.935  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.833  -2.861   0.821  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.793  -3.678  -0.500  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.613  -2.609   0.843  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.960  -1.375  -3.237  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.873  -3.045  -2.813  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.147  -3.027  -4.433  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.031  -1.278  -4.633  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.551  -2.002  -4.094  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.074   0.236  -2.751  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.508  -0.433  -1.992  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.264  -0.810   0.124  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.125   0.844  -0.422  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.040   0.391  -1.455  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.923  -0.430   1.471  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.381   2.298  -0.795  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.960   4.693  -0.409  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.511   5.424   1.465  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.518   3.738   2.965  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.109   1.335   2.601  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.871   0.884   3.443  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.065  -0.067   2.666  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.194  -1.590  -0.343  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.621  -2.298  -2.478  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    6    4    1    3                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   42   43                                             
CONECT    5    6    4   11   44                                             
CONECT    6    5    2   45    7                                             
CONECT    7    8    6   46   47                                             
CONECT    8    9    7   48   49                                             
CONECT    9   10    8   15   35                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   13    5   12                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   14   55   56                                             
CONECT   14   15   13   57   58                                             
CONECT   15   14    9   59   16                                             
CONECT   16   23   17   15   60                                             
CONECT   17   18   22   16                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   62                                                  
CONECT   20   19   21   63                                                  
CONECT   21   20   22   64                                                  
CONECT   22   21   17   65                                                  
CONECT   23   16   34   24                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   66                                                       
CONECT   26   24   29   27                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27                                                            
CONECT   29   26   31   30                                                  
CONECT   30   29   68                                                       
CONECT   31   29   34   32                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32                                                            
CONECT   34   35   23   31                                                  
CONECT   35   34    9                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

RDKit          3D

69 74  0  0  0  0  0  0  0  0999 V2000
   -1.8927   -6.4513   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -4.9750   -0.9470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0785   -4.8271    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1669   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -2.9875   -1.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8705   -4.0822   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -3.5480    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.8882   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.6981   -1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -2.0550   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -1.9310   -2.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4609   -2.0679   -4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.5244   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.1839   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.3091   -0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3847    0.1275    0.6437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1581    1.6265    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5947    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    3.9541    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.3652    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    3.4182    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.0581    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.2622    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.0695    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.6436    2.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -0.2106    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.1702    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.7355    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.8613    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.1101    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.2653   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.9949   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.2497   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.9993   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.5204   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -6.5826   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -6.9916   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -6.9266   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -5.3355    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -3.7826    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -5.2708    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -3.9544   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -4.6013   -3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.4466   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -4.5557   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -4.3857    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.8611    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -3.6776   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.6089    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.3750   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -3.0452   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.0270   -4.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2779   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -2.0024   -4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2364   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4328   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8097    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.8442   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.3907   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.4296    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.2976   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    4.6930   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.4237    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.7380    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3350    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8836    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.0671    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -1.5900   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -2.2982   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 16 23  1  0
 34 35  1  0
 15 14  1  0
  9 10  1  0
 34 23  2  0
 11 10  1  0
 23 24  1  0
 11 13  1  0
 24 26  2  0
  6  2  1  0
 26 29  1  0
  2  4  1  0
 29 31  2  0
 31 34  1  0
  4  5  1  0
 13 14  1  0
 17 18  2  0
  2  1  1  6
 18 19  1  0
 11  5  1  0
 19 20  2  0
  5 44  1  1
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  2  3  1  0
 31 32  1  0
  9  8  1  0
 29 30  1  0
  6 45  1  6
 26 27  1  0
 15  9  1  0
 24 25  1  0
 11 12  1  6
 32 33  2  0
  8  7  1  0
 32 69  1  0
 15 59  1  6
 27 28  2  0
  6  7  1  0
 27 67  1  0
  9 35  1  6
 15 16  1  0
 10 50  1  0
 10 51  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
  8 48  1  0
  8 49  1  0
  7 46  1  0
  7 47  1  0
  4 42  1  0
  4 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 16 60  1  1
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 30 68  1  0
 25 66  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Mass

474.5970 Da

Monoisotopic Mass

474.24062 Da

IUPAC Name

(1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0^{1,10}.0^{3,8}.0^{14,17}]icosa-3(8),4,6-triene-4,6-dicarbaldehyde

Traditional Name

(1R,9R,10S,13S,14S,17R)-5,7-dihydroxy-13,16,16-trimethyl-9-phenyl-2-oxapentacyclo[11.6.1.0^{1,10}.0^{3,8}.0^{14,17}]icosa-3(8),4,6-triene-4,6-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=O)C2=C(C(O[H])=C1C([H])=O)[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]1(O2)C([H])([H])C([H])([H])[C@]1([H])[C@]3([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H34O5/c1-28(2)13-22-20(28)10-12-30-16-29(22,3)11-9-21(30)23(17-7-5-4-6-8-17)24-26(34)18(14-31)25(33)19(15-32)27(24)35-30/h4-8,14-15,20-23,33-34H,9-13,16H2,1-3H3/t20-,21+,22+,23+,29+,30-/m1/s1

InChI Key

VQEQFWRBNNDZOR-VJNGVMQUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Psidium guajava	JEOL database	Shao, M., et al, Org. Lett. 12, 5040 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Neoflavan
Dibenzopyran
Xanthene
Chromane
Benzopyran
1-benzopyran
Aryl-aldehyde
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.05	ALOGPS
logP	7.84	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.72 m³·mol⁻¹	ChemAxon
Polarizability	53.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75573886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao, M., et al. (2010). Shao, M., et al, Org. Lett. 12, 5040 (2010). Org. Lett..

Showing NP-Card for psiguadial B (NP0040070)

MOL for NP0040070 (psiguadial B)

3D MOL for NP0040070 (psiguadial B)

3D SDF for NP0040070 (psiguadial B)

3D-SDF for NP0040070 (psiguadial B)

PDB for NP0040070 (psiguadial B)

3D PDB for NP0040070 (psiguadial B)

SMILES for NP0040070 (psiguadial B)

INCHI for NP0040070 (psiguadial B)

Structure for NP0040070 (psiguadial B)

3D Structure for NP0040070 (psiguadial B)