NP-MRD: Showing NP-Card for Cosmosporaside B (NP0010129)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:45:16 UTC

Updated at

2021-07-15 17:05:14 UTC

NP-MRD ID

NP0010129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cosmosporaside B

Provided By

NPAtlas

Description

Cosmosporaside B is found in Cosmospora and Pseudocosmospora joca. It was first documented in 2011 (PMID: 21682264). Based on a literature review very few articles have been published on Cosmosporaside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106553D          

 72 71  0  0  0  0            999 V2000
    0.8765    3.7094    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.2470    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.7712    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.4281   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.0175   -0.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3493   -0.6417   -1.2351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7797   -0.3772   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.6944   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2221   -0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4331   -0.6117    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.2796   -0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6324   -1.0515   -0.9466 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0699   -0.9102   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.4862   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -2.2776    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.3439   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.2757   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6883   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.6798   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.3763   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8675    0.9621    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.8222    0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8606    2.1907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2662    2.0948    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.9388   -1.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7707    2.1891   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.0835    1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.7222    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.3609    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316   -1.8670    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -2.2043    2.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5404   -1.7991    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.0000   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    4.0164    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    4.2842    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.3678    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.3129   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.7439   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.2550   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0103    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.9182    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5482    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.8760   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.8148    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -1.6432    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.6522   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.3215   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -2.7634    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -3.1049    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.6823    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -1.4302   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -0.3337   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -2.1455   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9467   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8966    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.4186   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.7300   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.7267   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7406   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2211   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.8245    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    2.9951    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    3.9439   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.0420   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.5824   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    0.0995    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.3437    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5552    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.5103   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -3.2496    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -2.2202    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -2.4325    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  9 39  1  1  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  1  0  0  0
 28 67  1  0  0  0  0
 29 68  1  6  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END

     RDKit          3D

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.8765    3.7094    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.2470    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.7712    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.4281   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.0175   -0.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3493   -0.6417   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.3772   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.6944   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2221   -0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4331   -0.6117    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.2796   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -1.0515   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.9102   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.4862   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -2.2776    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.3439   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.2757   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6883   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.6798   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.3763   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.9621    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.8222    0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8606    2.1907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2662    2.0948    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.9388   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    2.1891   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.0835    1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.7222    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.3609    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316   -1.8670    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -2.2043    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -1.7991    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.0000   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    4.0164    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    4.2842    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.3678    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.3129   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.7439   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.2550   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0103    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.9182    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5482    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.8760   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.8148    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -1.6432    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.6522   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.3215   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -2.7634    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -3.1049    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.6823    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -1.4302   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -0.3337   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -2.1455   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9467   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8966    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.4186   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.7300   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.7267   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7406   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2211   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.8245    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    2.9951    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    3.9439   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.0420   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.5824   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    0.0995    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.3437    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5552    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.5103   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -3.2496    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -2.2202    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -2.4325    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  6
 23 61  1  1
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 29 68  1  6
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END


  Mrv1652306242106553D          

 72 71  0  0  0  0            999 V2000
    0.8765    3.7094    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.2470    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.7712    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.4281   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.0175   -0.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3493   -0.6417   -1.2351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7797   -0.3772   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.6944   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2221   -0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4331   -0.6117    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.2796   -0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6324   -1.0515   -0.9466 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0699   -0.9102   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.4862   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -2.2776    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.3439   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.2757   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6883   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.6798   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.3763   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8675    0.9621    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.8222    0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8606    2.1907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2662    2.0948    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.9388   -1.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7707    2.1891   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.0835    1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.7222    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.3609    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316   -1.8670    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -2.2043    2.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5404   -1.7991    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.0000   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    4.0164    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    4.2842    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.3678    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.3129   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.7439   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.2550   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0103    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.9182    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5482    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.8760   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.8148    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -1.6432    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.6522   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.3215   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -2.7634    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -3.1049    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.6823    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -1.4302   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -0.3337   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -2.1455   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9467   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8966    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.4186   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.7300   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.7267   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7406   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2211   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.8245    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    2.9951    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    3.9439   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.0420   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.5824   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    0.0995    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.3437    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5552    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.5103   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -3.2496    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -2.2202    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -2.4325    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  9 39  1  1  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  1  0  0  0
 28 67  1  0  0  0  0
 29 68  1  6  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15-,19+,20+,21+,22+,23+/m0/s1

> <INCHI_KEY>
SNXUZSSJIJDDDP-CQOVOOQLSA-N

> <FORMULA>
C23H40O9

> <MOLECULAR_WEIGHT>
460.564

> <EXACT_MASS>
460.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.6820172816957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4R,7S)-3,7,11-trimethyl-6-oxo-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl acetate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4423330359999986

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.461364282955767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.745692203767742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742178449927836

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
120.20849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4R,7S)-3,7,11-trimethyl-6-oxo-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.8765    3.7094    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.2470    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.7712    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.4281   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.0175   -0.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3493   -0.6417   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.3772   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.6944   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2221   -0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4331   -0.6117    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.2796   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -1.0515   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.9102   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.4862   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -2.2776    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.3439   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.2757   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6883   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.6798   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.3763   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.9621    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.8222    0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8606    2.1907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2662    2.0948    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.9388   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    2.1891   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.0835    1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.7222    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.3609    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316   -1.8670    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -2.2043    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -1.7991    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.0000   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    4.0164    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    4.2842    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.3678    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.3129   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.7439   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.2550   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0103    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.9182    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5482    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.8760   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.8148    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -1.6432    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.6522   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.3215   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -2.7634    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -3.1049    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.6823    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -1.4302   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -0.3337   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -2.1455   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9467   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8966    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.4186   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.7300   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.7267   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7406   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2211   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.8245    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    2.9951    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    3.9439   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.0420   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.5824   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    0.0995    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.3437    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5552    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.5103   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -3.2496    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -2.2202    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -2.4325    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  6
 23 61  1  1
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 29 68  1  6
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.877   3.709   0.755  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.832   2.247   0.935  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.912   1.771   2.089  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.704   1.428  -0.151  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.650   0.018  -0.125  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.349  -0.642  -1.235  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.780  -0.377  -1.338  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.323  -0.694  -2.428  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.571   0.222  -0.258  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.433  -0.612   1.009  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.027   0.280  -0.683  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.632  -1.052  -0.947  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.070  -0.910  -1.368  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.009  -1.486  -0.667  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.691  -2.278   0.536  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.425  -1.344  -1.087  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.844  -0.276  -0.357  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.278  -1.688  -0.385  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.727   0.680  -0.524  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.163   0.376  -0.747  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.868   0.962   0.272  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.229   0.822   0.241  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.861   2.191   0.153  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.266   2.095   0.115  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.358   2.939  -1.077  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.771   2.189  -2.192  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.654   0.084   1.499  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.277   0.722   2.653  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.273  -1.361   1.405  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.732  -1.867   0.168  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.928  -2.204   2.476  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.540  -1.799   3.751  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.302   4.000  -0.158  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.946   4.016   0.599  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.504   4.284   1.627  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.800  -0.368   0.893  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.828  -0.313  -2.197  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.119  -1.744  -1.200  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.289   1.255  -0.033  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.959   0.010   1.795  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.437  -0.918   1.413  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.879  -1.548   0.855  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.092   0.876  -1.629  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.649   0.815   0.057  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.660  -1.643   0.019  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.166  -1.652  -1.747  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.291  -0.322  -2.261  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.599  -2.763   0.969  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.013  -3.105   0.264  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.180  -1.682   1.341  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.117  -1.430  -0.224  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.585  -0.334  -1.554  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.680  -2.146  -1.798  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.715  -1.947  -1.387  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.086  -1.897   0.353  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.486  -2.419  -0.182  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.402   1.730  -0.500  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.290  -0.727  -0.789  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.488   0.741  -1.754  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.565   0.221  -0.659  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.621   2.825   1.027  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.644   2.995   0.282  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.819   3.944  -1.146  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.265   3.042  -1.008  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.609   2.582  -2.535  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.788   0.100   1.508  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.512   0.344   3.122  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.190  -1.555   1.440  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.628  -1.510  -0.027  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.587  -3.250   2.338  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.033  -2.220   2.372  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.881  -2.433   4.120  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   39                                             
CONECT   10    9   40   41   42                                             
CONECT   11    9   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   47                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   48   49   50                                             
CONECT   16   14   51   52   53                                             
CONECT   17    5   18   19                                                  
CONECT   18   17   54   55   56                                             
CONECT   19   17   20   57                                                  
CONECT   20   19   21   58   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   27   60                                             
CONECT   23   22   24   25   61                                             
CONECT   24   23   62                                                       
CONECT   25   23   26   63   64                                             
CONECT   26   25   65                                                       
CONECT   27   22   28   29   66                                             
CONECT   28   27   67                                                       
CONECT   29   27   30   31   68                                             
CONECT   30   29   69                                                       
CONECT   31   29   32   70   71                                             
CONECT   32   31   72                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

RDKit          3D

72 71  0  0  0  0  0  0  0  0999 V2000
    0.8765    3.7094    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.2470    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.7712    2.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.4281   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.0175   -0.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3493   -0.6417   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.3772   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.6944   -2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2221   -0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4331   -0.6117    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.2796   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -1.0515   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.9102   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.4862   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -2.2776    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.3439   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.2757   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6883   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.6798   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.3763   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.9621    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.8222    0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8606    2.1907    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2662    2.0948    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.9388   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    2.1891   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.0835    1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2773    0.7222    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.3609    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316   -1.8670    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -2.2043    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -1.7991    3.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.0000   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    4.0164    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    4.2842    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.3678    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.3129   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.7439   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.2550   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.0103    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.9182    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5482    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.8760   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.8148    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -1.6432    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.6522   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -0.3215   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -2.7634    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -3.1049    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -1.6823    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -1.4302   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -0.3337   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -2.1455   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9467   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8966    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.4186   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.7300   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.7267   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    0.7406   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2211   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.8245    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    2.9951    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    3.9439   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    3.0420   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.5824   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    0.0995    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    0.3437    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.5552    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.5103   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -3.2496    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -2.2202    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -2.4325    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  6
 23 61  1  1
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 29 68  1  6
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,7,11-Trimethyl-6-oxo-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl acetic acid	Generator

Chemical Formula

C₂₃H₄₀O₉

Average Mass

460.5640 Da

Monoisotopic Mass

460.26723 Da

IUPAC Name

(2E,4R,7S)-3,7,11-trimethyl-6-oxo-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl acetate

Traditional Name

(2E,4R,7S)-3,7,11-trimethyl-6-oxo-1-{[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}dodeca-2,10-dien-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15?,19-,20-,21?,22-,23-/m1/s1

InChI Key

SNXUZSSJIJDDDP-CQOVOOQLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cosmospora	NPAtlas	21682264
Pseudocosmospora joca	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.7	ALOGPS
logP	0.44	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	120.21 m³·mol⁻¹	ChemAxon
Polarizability	50.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003391

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26609600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53387186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee TH, Lu CK, Wang GJ, Chang YC, Yang WB, Ju YM: Sesquiterpene glycosides from Cosmospora joca. J Nat Prod. 2011 Jul 22;74(7):1561-7. doi: 10.1021/np200056e. Epub 2011 Jun 17. [PubMed:21682264 ]

Showing NP-Card for Cosmosporaside B (NP0010129)

MOL for NP0010129 (Cosmosporaside B)

3D MOL for NP0010129 (Cosmosporaside B)

3D SDF for NP0010129 (Cosmosporaside B)

3D-SDF for NP0010129 (Cosmosporaside B)

PDB for NP0010129 (Cosmosporaside B)

3D PDB for NP0010129 (Cosmosporaside B)

SMILES for NP0010129 (Cosmosporaside B)

INCHI for NP0010129 (Cosmosporaside B)

Structure for NP0010129 (Cosmosporaside B)

3D Structure for NP0010129 (Cosmosporaside B)