NP-MRD: Showing NP-Card for Heliotropamide (NP0026771)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 18:34:48 UTC

Updated at

2021-06-29 23:52:30 UTC

NP-MRD ID

NP0026771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heliotropamide

Provided By

JEOL Database JEOL Logo

Description

Heliotropamide is found in Heliotropium ovalifolium. It was first documented in 2002 (PMID: 33651529). Based on a literature review a small amount of articles have been published on Heliotropamide (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120343D          

 82 86  0  0  0  0            999 V2000
   -0.8583   -4.5092    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.5173    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -3.4390    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.1768    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1431    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.2151    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.6061   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.2356   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.4508   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6192   -2.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.1493   -3.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0191    0.6244   -4.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2716    0.3158   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1844   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.9238   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2116   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -0.5000   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0890   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8359   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.0260   -2.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852    2.7204   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    2.0812   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.7519   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    4.0661   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    4.7013   -4.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.7392   -3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    6.0356   -4.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    6.7869   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    4.0608   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.0474   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    2.6518   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    3.7566    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.9311   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    2.3977    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1288    2.1386    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.6757    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.2330    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.5846    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0307    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.3642    3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1433    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.2080    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3799    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.6321    2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.6453    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.8649    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.3243   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -5.5012    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.9745    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.9866    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.4990   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.9454   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1823   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.7103   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0727   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.6137   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.1101   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.9780   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5578   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.5136   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0525   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.2553   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    5.6006   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.8021   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    6.3670   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    6.8560   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    4.5553   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.6538   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.0081   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.4732    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.8998   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.5380    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.6958    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0988    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.2858    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.5516    3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4843    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8933    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.5897    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.8158    3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -5.4327    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 43  5  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7  6  2  0  0  0  0
 42 36  1  0  0  0  0
  6 51  1  0  0  0  0
  6  5  1  0  0  0  0
 36 37  2  0  0  0  0
 31 32  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 30  1  0  0  0  0
 23 24  2  0  0  0  0
 30  7  1  0  0  0  0
 24 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 29  2  0  0  0  0
 29 21  1  0  0  0  0
  4  3  2  0  0  0  0
 13 14  2  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 39 41  1  0  0  0  0
 15 16  2  0  0  0  0
 31 33  1  0  0  0  0
 16 18  1  0  0  0  0
  3 45  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 33 34  1  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 27 28  1  0  0  0  0
 35 36  1  0  0  0  0
 45 46  1  0  0  0  0
 45 44  2  0  0  0  0
  3  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 41 42  2  0  0  0  0
 20 61  1  1  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 44 43  1  0  0  0  0
 30 69  1  6  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
  4 50  1  0  0  0  0
 44 81  1  0  0  0  0
 43 80  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 40 77  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 29 68  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 46 82  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 17 58  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.8583   -4.5092    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.5173    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -3.4390    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.1768    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1431    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.2151    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.6061   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.2356   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.4508   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6192   -2.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.1493   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.6244   -4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.3158   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1844   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.9238   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2116   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -0.5000   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0890   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8359   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.0260   -2.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852    2.7204   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    2.0812   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.7519   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    4.0661   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    4.7013   -4.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.7392   -3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    6.0356   -4.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    6.7869   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    4.0608   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.0474   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    2.6518   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    3.7566    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.9311   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    2.3977    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    2.1386    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.6757    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.2330    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.5846    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0307    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.3642    3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1433    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.2080    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3799    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.6321    2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.6453    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.8649    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.3243   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -5.5012    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.9745    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.9866    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.4990   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.9454   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1823   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.7103   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0727   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.6137   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.1101   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.9780   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5578   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.5136   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0525   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.2553   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    5.6006   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.8021   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    6.3670   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    6.8560   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    4.5553   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.6538   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.0081   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.4732    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.8998   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.5380    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.6958    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0988    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.2858    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.5516    3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4843    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8933    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.5897    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.8158    3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -5.4327    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 43  5  2  0
  8  9  2  0
  8 10  1  0
  7  6  2  0
 42 36  1  0
  6 51  1  0
  6  5  1  0
 36 37  2  0
 31 32  2  0
 38 39  2  0
 39 40  1  0
  5  4  1  0
 20 21  1  0
 21 22  2  0
 10 20  1  0
 22 23  1  0
 20 30  1  0
 23 24  2  0
 30  7  1  0
 24 26  1  0
  7  8  1  0
 26 29  2  0
 29 21  1  0
  4  3  2  0
 13 14  2  0
 30 31  1  0
 14 15  1  0
 39 41  1  0
 15 16  2  0
 31 33  1  0
 16 18  1  0
  3 45  1  0
 18 19  2  0
 19 13  1  0
 33 34  1  0
 26 27  1  0
 37 38  1  0
 24 25  1  0
 34 35  1  0
 27 28  1  0
 35 36  1  0
 45 46  1  0
 45 44  2  0
  3  2  1  0
 10 11  1  0
  2  1  1  0
 41 42  2  0
 20 61  1  1
 11 12  1  0
 16 17  1  0
 44 43  1  0
 30 69  1  6
 37 75  1  0
 38 76  1  0
 41 78  1  0
 42 79  1  0
  4 50  1  0
 44 81  1  0
 43 80  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 40 77  1  0
 22 62  1  0
 23 63  1  0
 29 68  1  0
 14 56  1  0
 15 57  1  0
 18 59  1  0
 19 60  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 46 82  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 17 58  1  0
M  END


  Mrv1652306192120343D          

 82 86  0  0  0  0            999 V2000
   -0.8583   -4.5092    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.5173    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -3.4390    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.1768    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1431    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.2151    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.6061   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.2356   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.4508   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6192   -2.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.1493   -3.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0191    0.6244   -4.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2716    0.3158   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1844   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.9238   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2116   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -0.5000   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0890   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8359   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.0260   -2.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852    2.7204   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    2.0812   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.7519   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    4.0661   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    4.7013   -4.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.7392   -3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    6.0356   -4.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    6.7869   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    4.0608   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.0474   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    2.6518   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    3.7566    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.9311   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    2.3977    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1288    2.1386    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693    0.6757    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.2330    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.5846    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0307    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.3642    3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1433    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.2080    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3799    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.6321    2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.6453    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.8649    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.3243   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -5.5012    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.9745    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.9866    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.4990   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.9454   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1823   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.7103   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0727   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.6137   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.1101   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.9780   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5578   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.5136   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0525   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.2553   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    5.6006   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.8021   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    6.3670   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    6.8560   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    4.5553   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.6538   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.0081   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.4732    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.8998   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.5380    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.6958    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0988    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.2858    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.5516    3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4843    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8933    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.5897    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.8158    3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -5.4327    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 43  5  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7  6  2  0  0  0  0
 42 36  1  0  0  0  0
  6 51  1  0  0  0  0
  6  5  1  0  0  0  0
 36 37  2  0  0  0  0
 31 32  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 30  1  0  0  0  0
 23 24  2  0  0  0  0
 30  7  1  0  0  0  0
 24 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 29  2  0  0  0  0
 29 21  1  0  0  0  0
  4  3  2  0  0  0  0
 13 14  2  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 39 41  1  0  0  0  0
 15 16  2  0  0  0  0
 31 33  1  0  0  0  0
 16 18  1  0  0  0  0
  3 45  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 33 34  1  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 27 28  1  0  0  0  0
 35 36  1  0  0  0  0
 45 46  1  0  0  0  0
 45 44  2  0  0  0  0
  3  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 41 42  2  0  0  0  0
 20 61  1  1  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 44 43  1  0  0  0  0
 30 69  1  6  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
  4 50  1  0  0  0  0
 44 81  1  0  0  0  0
 43 80  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 40 77  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 29 68  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 46 82  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 17 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])\C(=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C(=O)N(C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]1([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-45-31-20-24(7-13-29(31)41)19-28-33(35(43)37-17-15-22-3-9-26(39)10-4-22)34(25-8-14-30(42)32(21-25)46-2)38(36(28)44)18-16-23-5-11-27(40)12-6-23/h3-14,19-21,33-34,39-42H,15-18H2,1-2H3,(H,37,43)/b28-19-/t33-,34+/m0/s1

> <INCHI_KEY>
VNFIQMCRAYEPSY-FXJSISFJSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.24182965060845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.7748038233333325

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.504221939074494

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.05266296699553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3966984020011809

> <JCHEM_POLAR_SURFACE_AREA>
148.79

> <JCHEM_REFRACTIVITY>
173.97379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.8583   -4.5092    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.5173    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -3.4390    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.1768    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1431    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.2151    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.6061   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.2356   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.4508   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6192   -2.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.1493   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.6244   -4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.3158   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1844   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.9238   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2116   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -0.5000   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0890   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8359   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.0260   -2.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852    2.7204   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    2.0812   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.7519   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    4.0661   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    4.7013   -4.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.7392   -3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    6.0356   -4.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    6.7869   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    4.0608   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.0474   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    2.6518   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    3.7566    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.9311   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    2.3977    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    2.1386    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.6757    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.2330    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.5846    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0307    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.3642    3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1433    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.2080    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3799    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.6321    2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.6453    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.8649    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.3243   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -5.5012    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.9745    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.9866    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.4990   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.9454   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1823   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.7103   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0727   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.6137   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.1101   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.9780   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5578   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.5136   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0525   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.2553   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    5.6006   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.8021   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    6.3670   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    6.8560   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    4.5553   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.6538   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.0081   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.4732    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.8998   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.5380    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.6958    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0988    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.2858    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.5516    3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4843    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8933    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.5897    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.8158    3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -5.4327    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 43  5  2  0
  8  9  2  0
  8 10  1  0
  7  6  2  0
 42 36  1  0
  6 51  1  0
  6  5  1  0
 36 37  2  0
 31 32  2  0
 38 39  2  0
 39 40  1  0
  5  4  1  0
 20 21  1  0
 21 22  2  0
 10 20  1  0
 22 23  1  0
 20 30  1  0
 23 24  2  0
 30  7  1  0
 24 26  1  0
  7  8  1  0
 26 29  2  0
 29 21  1  0
  4  3  2  0
 13 14  2  0
 30 31  1  0
 14 15  1  0
 39 41  1  0
 15 16  2  0
 31 33  1  0
 16 18  1  0
  3 45  1  0
 18 19  2  0
 19 13  1  0
 33 34  1  0
 26 27  1  0
 37 38  1  0
 24 25  1  0
 34 35  1  0
 27 28  1  0
 35 36  1  0
 45 46  1  0
 45 44  2  0
  3  2  1  0
 10 11  1  0
  2  1  1  0
 41 42  2  0
 20 61  1  1
 11 12  1  0
 16 17  1  0
 44 43  1  0
 30 69  1  6
 37 75  1  0
 38 76  1  0
 41 78  1  0
 42 79  1  0
  4 50  1  0
 44 81  1  0
 43 80  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 40 77  1  0
 22 62  1  0
 23 63  1  0
 29 68  1  0
 14 56  1  0
 15 57  1  0
 18 59  1  0
 19 60  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 46 82  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 17 58  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.858  -4.509   0.447  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.085  -4.517   1.647  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.749  -3.439   1.806  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.552  -2.177   1.244  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.472  -1.143   1.471  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.264   0.215   0.952  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.956   0.606  -0.297  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.789  -0.236  -1.517  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.803  -1.451  -1.570  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.584   0.619  -2.581  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.319   0.149  -3.939  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.019   0.624  -4.524  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.272   0.316  -3.730  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.371   1.184  -3.837  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.563   0.924  -3.156  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.660  -0.212  -2.362  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.800  -0.500  -1.673  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.590  -1.089  -2.247  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.406  -0.836  -2.942  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.686   2.026  -2.229  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.885   2.720  -2.858  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.131   2.081  -2.990  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.216   2.752  -3.551  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.061   4.066  -3.969  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.144   4.701  -4.515  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.843   4.739  -3.835  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.846   6.036  -4.281  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.656   6.787  -4.073  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.757   4.061  -3.279  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.762   2.047  -0.700  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.517   2.652  -0.125  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.500   3.757   0.417  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.676   1.931  -0.286  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.952   2.398   0.228  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.129   2.139   1.728  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.069   0.676   2.105  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.019  -0.233   1.617  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.947  -1.585   1.957  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.929  -2.031   2.789  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.869  -3.364   3.066  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.992  -1.143   3.305  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.061   0.208   2.961  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.573  -1.380   2.309  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.763  -2.632   2.895  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.849  -3.645   2.640  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.052  -4.865   3.225  0.00  0.00           O+0
HETATM   47  H   UNK     0      -0.233  -4.324  -0.433  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.674  -3.783   0.508  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.306  -5.501   0.335  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.327  -1.974   0.640  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.388   0.987   1.713  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.137   0.499  -4.579  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.363  -0.945  -3.955  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.139   0.182  -5.521  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.957   1.710  -4.672  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.309   2.073  -4.463  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.394   1.614  -3.257  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.499   0.110  -1.960  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.680  -1.978  -1.628  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.596  -1.558  -2.856  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.227   2.514  -2.593  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.268   1.052  -2.662  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.176   2.255  -3.660  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.827   5.601  -4.728  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.833   7.802  -4.440  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.822   6.367  -4.644  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.413   6.856  -3.007  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.798   4.555  -3.156  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.601   2.654  -0.335  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.663   1.008  -0.709  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.032   3.473   0.033  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.735   1.900  -0.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.098   2.538   2.054  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.366   2.696   2.286  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.822   0.099   0.963  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.678  -2.286   1.565  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.002  -3.552   3.468  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.198  -1.484   3.963  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.317   0.893   3.360  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.291  -0.590   2.514  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.614  -2.816   3.542  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.337  -5.433   2.878  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    4   45    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5   43    6    4                                                  
CONECT    6    7   51    5                                                  
CONECT    7    6   30    8                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   20   11                                                  
CONECT   11   10   12   52   53                                             
CONECT   12   13   11   54   55                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   58                                                       
CONECT   18   16   19   59                                                  
CONECT   19   18   13   60                                                  
CONECT   20   21   10   30   61                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   64                                                       
CONECT   26   24   29   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   65   66   67                                             
CONECT   29   26   21   68                                                  
CONECT   30   20    7   31   69                                             
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   70                                                  
CONECT   34   33   35   71   72                                             
CONECT   35   34   36   73   74                                             
CONECT   36   42   37   35                                                  
CONECT   37   36   38   75                                                  
CONECT   38   39   37   76                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   77                                                       
CONECT   41   39   42   78                                                  
CONECT   42   36   41   79                                                  
CONECT   43    5   44   80                                                  
CONECT   44   45   43   81                                                  
CONECT   45    3   46   44                                                  
CONECT   46   45   82                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   -0.8583   -4.5092    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.5173    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -3.4390    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.1768    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.1431    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.2151    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.6061   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.2356   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.4508   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.6192   -2.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.1493   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.6244   -4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.3158   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.1844   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.9238   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.2116   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -0.5000   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.0890   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.8359   -2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.0260   -2.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8852    2.7204   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    2.0812   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.7519   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    4.0661   -3.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    4.7013   -4.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    4.7392   -3.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    6.0356   -4.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    6.7869   -4.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    4.0608   -3.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.0474   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    2.6518   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    3.7566    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.9311   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    2.3977    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    2.1386    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.6757    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -0.2330    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.5846    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0307    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.3642    3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1433    3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.2080    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3799    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -2.6321    2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.6453    2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.8649    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -4.3243   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.7825    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -5.5012    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.9745    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.9866    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.4990   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.9454   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1823   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.7103   -4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0727   -4.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.6137   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.1101   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.9780   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5578   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.5136   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0525   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.2553   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    5.6006   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.8021   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    6.3670   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    6.8560   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    4.5553   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.6538   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.0081   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.4732    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.8998   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.5380    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.6958    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0988    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -2.2858    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.5516    3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -1.4843    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8933    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.5897    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.8158    3.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -5.4327    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 43  5  2  0
  8  9  2  0
  8 10  1  0
  7  6  2  0
 42 36  1  0
  6 51  1  0
  6  5  1  0
 36 37  2  0
 31 32  2  0
 38 39  2  0
 39 40  1  0
  5  4  1  0
 20 21  1  0
 21 22  2  0
 10 20  1  0
 22 23  1  0
 20 30  1  0
 23 24  2  0
 30  7  1  0
 24 26  1  0
  7  8  1  0
 26 29  2  0
 29 21  1  0
  4  3  2  0
 13 14  2  0
 30 31  1  0
 14 15  1  0
 39 41  1  0
 15 16  2  0
 31 33  1  0
 16 18  1  0
  3 45  1  0
 18 19  2  0
 19 13  1  0
 33 34  1  0
 26 27  1  0
 37 38  1  0
 24 25  1  0
 34 35  1  0
 27 28  1  0
 35 36  1  0
 45 46  1  0
 45 44  2  0
  3  2  1  0
 10 11  1  0
  2  1  1  0
 41 42  2  0
 20 61  1  1
 11 12  1  0
 16 17  1  0
 44 43  1  0
 30 69  1  6
 37 75  1  0
 38 76  1  0
 41 78  1  0
 42 79  1  0
  4 50  1  0
 44 81  1  0
 43 80  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 40 77  1  0
 22 62  1  0
 23 63  1  0
 29 68  1  0
 14 56  1  0
 15 57  1  0
 18 59  1  0
 19 60  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 46 82  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 17 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3S,4Z)-2-(4-Hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboximidate	Generator

Chemical Formula

C₃₆H₃₆N₂O₈

Average Mass

624.6900 Da

Monoisotopic Mass

624.24717 Da

IUPAC Name

(2S,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

Traditional Name

(2S,3S,4Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])\C(=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C(=O)N(C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]1([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C36H36N2O8/c1-45-31-20-24(7-13-29(31)41)19-28-33(35(43)37-17-15-22-3-9-26(39)10-4-22)34(25-8-14-30(42)32(21-25)46-2)38(36(28)44)18-16-23-5-11-27(40)12-6-23/h3-14,19-21,33-34,39-42H,15-18H2,1-2H3,(H,37,43)/b28-19-/t33-,34+/m0/s1

InChI Key

VNFIQMCRAYEPSY-FXJSISFJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Heliotropium ovalifolium	JEOL database	Guntern, A., et al, J. Nat. Prod. 66, 1550 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

2-phenylpyrrolidine
Methoxyphenol
Anisole
Phenol ether
Phenoxy compound
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-3-carboxamide
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
N-alkylpyrrolidine
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Tertiary carboxylic acid amide
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.53	ALOGPS
logP	4.77	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.97 m³·mol⁻¹	ChemAxon
Polarizability	64.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

552948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Guntern, A., et al. (2003). Guntern, A., et al, J. Nat. Prod. 66, 1550 (2003). J. Nat. Prod..

Showing NP-Card for Heliotropamide (NP0026771)

MOL for NP0026771 (Heliotropamide)

3D MOL for NP0026771 (Heliotropamide)

3D SDF for NP0026771 (Heliotropamide)

3D-SDF for NP0026771 (Heliotropamide)

PDB for NP0026771 (Heliotropamide)

3D PDB for NP0026771 (Heliotropamide)

SMILES for NP0026771 (Heliotropamide)

INCHI for NP0026771 (Heliotropamide)

Structure for NP0026771 (Heliotropamide)

3D Structure for NP0026771 (Heliotropamide)