NP-MRD: Showing NP-Card for Secalonic acid B (NP0004879)

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Record Information

Version

2.0

Created at

2020-12-09 02:17:08 UTC

Updated at

2021-07-15 16:50:25 UTC

NP-MRD ID

NP0004879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secalonic acid B

Provided By

NPAtlas

Description

Secalonic acid B is found in Aspergillus aculeatus, Blennoria sp., Claviceps purpurea and Diploicia canescens. Secalonic acid B was first documented in 1965 (PMID: 14342840). Based on a literature review very few articles have been published on 10a,10'a-dimethyl (5S,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

 76 81  0  0  0  0            999 V2000
    7.1587    3.9840    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.8907    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    1.6435    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    1.5069   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5064    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5930    0.9348    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8743    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.3518    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.2652    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.7260   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6333   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0135   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.8845   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3798   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.0048    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1145    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.2549    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.4979    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.9059    2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.5740    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.0105    2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.6393    1.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7948   -1.4858   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3366   -2.8286   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1993   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7682   -2.3587   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -0.0903   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5408    1.1315   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    1.1574    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.3008   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    3.5227   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.2482   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.2415   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2823   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.3144   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.1707   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.7358   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.0872   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.6289   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.5855   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.2167   -1.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6306   -1.0803    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9618   -2.4612    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.6066    1.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4989   -1.6719    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.7337   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    3.6536   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    4.3348    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7812    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6382    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4082   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.1828   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.5221    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.1704    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -2.7309    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005   -1.1667    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274   -0.7682   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -3.6755   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -2.9287   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.9111   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -0.9960   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.1294   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    3.9456   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    3.3941   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    4.2308   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.6716   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.7001   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.8573   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.3100   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.4123    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.3417    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -3.0151    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.9850    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -0.2393    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.9458    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39  5  1  0  0  0  0
 45  5  1  0  0  0  0
 36  7  1  0  0  0  0
 16 11  1  0  0  0  0
 28 20  1  0  0  0  0
 33 14  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
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  1  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 67  1  0  0  0  0
 38 68  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  6  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  1  0  0  0
 46 76  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    7.1587    3.9840    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.8907    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    1.6435    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    1.5069   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5064    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5930    0.9348    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8743    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.3518    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.2652    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.7260   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6333   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0135   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.8845   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3798   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.0048    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1145    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.2549    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.4979    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.9059    2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.5740    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.0105    2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.6393    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -1.4858   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3366   -2.8286   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1993   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7682   -2.3587   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -0.0903   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5408    1.1315   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    1.1574    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.3008   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    3.5227   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.2482   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.2415   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2823   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.3144   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.1707   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.7358   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.0872   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.6289   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.5855   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.2167   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0803    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9618   -2.4612    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.6066    1.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4989   -1.6719    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.7337   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    3.6536   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    4.3348    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7812    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6382    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4082   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.1828   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.5221    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.1704    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -2.7309    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005   -1.1667    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274   -0.7682   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -3.6755   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -2.9287   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.9111   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -0.9960   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.1294   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    3.9456   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    3.3941   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    4.2308   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.6716   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.7001   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.8573   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.3100   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.4123    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.3417    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -3.0151    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.9850    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -0.2393    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.9458    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  6
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  1
 46 76  1  0
M  END


  Mrv1652307012117593D          

 76 81  0  0  0  0            999 V2000
    7.1587    3.9840    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.8907    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    1.6435    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    1.5069   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5064    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5930    0.9348    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8743    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.3518    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.2652    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.7260   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6333   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0135   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.8845   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3798   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.0048    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1145    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.2549    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.4979    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.9059    2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.5740    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.0105    2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.6393    1.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7948   -1.4858   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3366   -2.8286   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1993   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7682   -2.3587   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -0.0903   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5408    1.1315   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    1.1574    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.3008   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    3.5227   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.2482   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.2415   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2823   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.3144   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.1707   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.7358   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.0872   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.6289   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.5855   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.2167   -1.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6306   -1.0803    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9618   -2.4612    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.6066    1.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4989   -1.6719    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.7337   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    3.6536   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    4.3348    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7812    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6382    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4082   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.1828   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.5221    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.1704    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -2.7309    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005   -1.1667    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274   -0.7682   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -3.6755   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -2.9287   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.9111   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -0.9960   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.1294   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    3.9456   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    3.3941   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    4.2308   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.6716   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.7001   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.8573   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.3100   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.4123    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.3417    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -3.0151    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.9850    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -0.2393    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.9458    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39  5  1  0  0  0  0
 45  5  1  0  0  0  0
 36  7  1  0  0  0  0
 16 11  1  0  0  0  0
 28 20  1  0  0  0  0
 33 14  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
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  1  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 35 67  1  0  0  0  0
 38 68  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  6  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  1  0  0  0
 46 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3(OC2=C([H])C([H])=C1C1=C([H])C([H])=C2O[C@]3(C(=O)OC([H])([H])[H])C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31+,32+/m0/s1

> <INCHI_KEY>
NFZJAYYORNVZNI-HFEWAROQSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.29184234949697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5S,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.1894138046666674

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.503499329592936

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8343261183334505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4941477970010704

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993

> <JCHEM_REFRACTIVITY>
156.50020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secalonic acid B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    7.1587    3.9840    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.8907    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    1.6435    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    1.5069   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5064    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5930    0.9348    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8743    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.3518    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.2652    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.7260   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6333   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0135   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.8845   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3798   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.0048    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1145    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.2549    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.4979    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.9059    2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.5740    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.0105    2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.6393    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -1.4858   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3366   -2.8286   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1993   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7682   -2.3587   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -0.0903   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5408    1.1315   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    1.1574    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.3008   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    3.5227   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.2482   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.2415   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2823   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.3144   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.1707   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.7358   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.0872   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.6289   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.5855   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.2167   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0803    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9618   -2.4612    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.6066    1.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4989   -1.6719    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.7337   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    3.6536   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    4.3348    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7812    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6382    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4082   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.1828   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.5221    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.1704    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -2.7309    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005   -1.1667    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274   -0.7682   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -3.6755   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -2.9287   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.9111   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -0.9960   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.1294   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    3.9456   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    3.3941   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    4.2308   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.6716   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.7001   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.8573   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.3100   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.4123    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.3417    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -3.0151    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.9850    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -0.2393    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.9458    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  6
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  1
 46 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.159   3.984   0.479  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.276   2.891   0.686  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.608   1.644   0.174  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.672   1.507  -0.455  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.690   0.506   0.387  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.593   0.935   1.109  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.273   0.874   0.716  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.259   1.352   1.534  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.959   1.265   1.100  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.630   0.726  -0.108  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.763   0.633  -0.519  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.169   1.014  -1.758  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.515   0.885  -2.084  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.375   0.380  -1.143  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.980  -0.005   0.107  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.640   0.115   0.456  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.258  -0.255   1.656  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.973  -0.498   1.045  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.596  -0.906   2.324  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.233  -0.574   0.727  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.282  -1.075   1.627  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.086  -1.010   2.852  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.532  -1.639   1.105  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.795  -1.486  -0.344  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.337  -2.829  -0.871  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.576  -1.199  -1.154  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.768  -2.359  -1.142  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.734  -0.090  -0.592  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.541   1.131  -0.320  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.514   1.157   0.448  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.187   2.301  -0.960  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.879   3.523  -0.782  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.718   0.248  -1.486  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.660   0.242  -0.941  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.280  -0.282  -2.130  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.974   0.314  -0.533  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.059  -0.171  -1.344  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.788  -0.736  -2.592  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.308  -0.087  -0.924  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.379  -0.629  -1.734  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.265  -0.586  -2.988  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.570  -1.217  -1.065  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.631  -1.080   0.399  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.962  -2.461   1.001  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.414  -0.607   1.117  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.499  -1.672   1.220  0.00  0.00           O+0
HETATM   47  H   UNK     0       6.577   4.734  -0.102  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.983   3.654  -0.181  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.497   4.335   1.458  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.530   1.781   2.499  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.143   1.638   1.734  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.492   1.408  -2.492  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.846   1.183  -3.060  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.063  -0.522   2.484  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.378  -0.170   2.985  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.589  -2.731   1.402  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.400  -1.167   1.663  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.627  -0.768  -0.548  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.854  -3.676  -0.348  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.421  -2.929  -0.689  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.170  -2.911  -1.957  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.814  -0.996  -2.214  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.821  -2.129  -1.282  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.105   3.946  -1.776  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.769   3.394  -0.157  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.181   4.231  -0.283  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.727  -0.672  -2.868  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.998  -1.700  -2.801  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.518  -0.857  -1.551  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.536  -2.310  -1.345  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.502  -0.412   0.648  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.331  -2.342   2.035  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.636  -3.015   0.333  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.980  -2.985   1.036  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.699  -0.239   2.121  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.420  -1.946   2.159  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   54                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18   55                                                       
CONECT   20   18   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   56   57                                             
CONECT   24   23   25   26   58                                             
CONECT   25   24   59   60   61                                             
CONECT   26   24   27   28   62                                             
CONECT   27   26   63                                                       
CONECT   28   26   29   33   20                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   64   65   66                                             
CONECT   33   28   14                                                       
CONECT   34   10   35   36                                                  
CONECT   35   34   67                                                       
CONECT   36   34   37    7                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   68                                                       
CONECT   39   37   40    5                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   69   70                                             
CONECT   43   42   44   45   71                                             
CONECT   44   43   72   73   74                                             
CONECT   45   43   46    5   75                                             
CONECT   46   45   76                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   35                                                            
CONECT   68   38                                                            
CONECT   69   42                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   44                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    7.1587    3.9840    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.8907    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    1.6435    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    1.5069   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5064    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5930    0.9348    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8743    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.3518    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.2652    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.7260   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6333   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0135   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.8845   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3798   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.0048    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1145    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.2549    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.4979    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.9059    2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.5740    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0747    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.0105    2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.6393    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -1.4858   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3366   -2.8286   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1993   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7682   -2.3587   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343   -0.0903   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5408    1.1315   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    1.1574    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    2.3008   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    3.5227   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    0.2482   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.2415   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2823   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.3144   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.1707   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.7358   -2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.0872   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.6289   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.5855   -2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.2167   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -1.0803    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9618   -2.4612    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.6066    1.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4989   -1.6719    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.7337   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    3.6536   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    4.3348    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7812    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6382    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4082   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.1828   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.5221    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.1704    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -2.7309    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005   -1.1667    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274   -0.7682   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539   -3.6755   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208   -2.9287   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -2.9111   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -0.9960   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.1294   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    3.9456   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    3.3941   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    4.2308   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.6716   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.7001   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.8573   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.3100   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -0.4123    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.3417    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -3.0151    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -2.9850    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -0.2393    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.9458    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 10 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 36  7  1  0
 16 11  1  0
 28 20  1  0
 33 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  8 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
 38 68  1  0
 42 69  1  0
 42 70  1  0
 43 71  1  6
 44 72  1  0
 44 73  1  0
 44 74  1  0
 45 75  1  1
 46 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10a,10'a-Dimethyl (5S,5's,6S,6's,10ar,10'ar)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,2'-bixanthene]-10a,10'a-dicarboxylic acid	Generator
Secalonate b	Generator

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

10a,10'a-dimethyl (5S,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

secalonic acid B

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(O[C@]5([C@@H](O)[C@@H](C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)C[C@H](C)[C@@H]2O

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31+,32+/m0/s1

InChI Key

NFZJAYYORNVZNI-HFEWAROQSA-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
Aspergillus aculeatus	Fungi	KNApSAcK
Blennoria sp.	NPAtlas	14342840
Claviceps purpurea	Fungi	KNApSAcK
Diploicia canescens	Fungi	KNApSAcK

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	1.62	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.5 m³·mol⁻¹	ChemAxon
Polarizability	63.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019213

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

158489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182227

PDB ID

Not Available

ChEBI ID

144223

Good Scents ID

Not Available

References

General References

APSIMON JW, CORRAN JA, CREASEY NG, MARLOW W, WHALLEY WB, SIM KY: THE CHEMISTRY OF FUNGI. XLVII. THE CONSTITUTION OF ERGOCHRYSIN A, SECALONIC ACID A, AND SECALONIC ACID B. J Chem Soc. 1965 Jul;25:4144-56. doi: 10.1039/jr9650004144. [PubMed:14342840 ]

Showing NP-Card for Secalonic acid B (NP0004879)

MOL for NP0004879 (Secalonic acid B)

3D MOL for NP0004879 (Secalonic acid B)

3D SDF for NP0004879 (Secalonic acid B)

3D-SDF for NP0004879 (Secalonic acid B)

PDB for NP0004879 (Secalonic acid B)

3D PDB for NP0004879 (Secalonic acid B)

SMILES for NP0004879 (Secalonic acid B)

INCHI for NP0004879 (Secalonic acid B)

Structure for NP0004879 (Secalonic acid B)

3D Structure for NP0004879 (Secalonic acid B)