NP-MRD: Showing NP-Card for Rogersonin A (NP0019014)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:34:26 UTC

Updated at

2021-07-15 17:29:48 UTC

NP-MRD ID

NP0019014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rogersonin A

Provided By

NPAtlas

Description

Rogersonin A is found in Clonostachys rogersoniana.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 69 72  0  0  0  0            999 V2000
    3.1002   -3.6797    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3254    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6163    0.9973 N   0  3  0  0  0  4  0  0  0  0  0  0
    1.3744   -1.9187    2.2670 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.5123   -0.3265    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.7184    1.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6088    0.4987    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.1746    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.2177    1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.4258    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6857    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.3765   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.8087   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.5718   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.8711    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.2282    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4620    1.0588   -0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4550    1.7123    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3171    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.8420    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4647    2.9496   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.8570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.0644    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.8475    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    2.5140   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.2331   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.2327   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5651    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.7232   -1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7806   -2.0730   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6698   -2.0458    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746   -3.1847    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.3026   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.3989   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4840   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.4043   -0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.6491   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.0329   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.3320   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -3.5848    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.1625    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.7548    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.7459    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.5938    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -0.6426    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869    0.3416    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.5760   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.3610   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.9529   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3399    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.8375   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.7616   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.7731    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.5314   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.5661   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    3.1646   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.8926   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    0.6497    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -0.9042   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.8148   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.2759   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.4004   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -2.7689   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1329    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.9847    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.3413    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.1319    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.2825   -1.6989 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37  2  1  0  0  0  0
 15  7  1  0  0  0  0
 34 16  1  0  0  0  0
 15 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  1  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  1  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.1002   -3.6797    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3254    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6163    0.9973 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3744   -1.9187    2.2670 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5123   -0.3265    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.7184    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.4987    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.1746    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.2177    1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.4258    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6857    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.3765   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.8087   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.5718   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.8711    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.2282    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4620    1.0588   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.7123    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3171    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.8420    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4647    2.9496   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.8570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.0644    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.8475    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    2.5140   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.2331   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.2327   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5651    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.7232   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.0730   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -2.0458    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746   -3.1847    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.3026   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.3989   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4840   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.4043   -0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.6491   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.0329   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.3320   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -3.5848    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.1625    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.7548    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.7459    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.5938    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -0.6426    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869    0.3416    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.5760   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.3610   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.9529   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3399    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.8375   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.7616   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.7731    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.5314   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.5661   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    3.1646   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.8926   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    0.6497    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -0.9042   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.8148   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.2759   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.4004   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -2.7689   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1329    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.9847    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.3413    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.1319    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.2825   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
  5 36  1  0
 36 37  1  0
 37 38  2  0
 37  2  1  0
 15  7  1  0
 34 16  1  0
 15 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 20 53  1  1
 21 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 32 67  1  0
 32 68  1  0
 36 69  1  0
M  CHG  2   3   1   4  -1
M  END


  Mrv1652306242104403D          

 69 72  0  0  0  0            999 V2000
    3.1002   -3.6797    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3254    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6163    0.9973 N   0  3  0  0  0  4  0  0  0  0  0  0
    1.3744   -1.9187    2.2670 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.5123   -0.3265    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.7184    1.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6088    0.4987    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.1746    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.2177    1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.4258    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6857    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.3765   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.8087   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.5718   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.8711    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.2282    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4620    1.0588   -0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4550    1.7123    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3171    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.8420    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4647    2.9496   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.8570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.0644    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.8475    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    2.5140   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.2331   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.2327   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5651    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.7232   -1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7806   -2.0730   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6698   -2.0458    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746   -3.1847    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.3026   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.3989   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4840   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.4043   -0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.6491   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.0329   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.3320   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -3.5848    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.1625    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.7548    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.7459    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.5938    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -0.6426    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869    0.3416    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.5760   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.3610   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.9529   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3399    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.8375   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.7616   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.7731    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.5314   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.5661   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    3.1646   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.8926   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    0.6497    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -0.9042   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.8148   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.2759   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.4004   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -2.7689   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1329    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.9847    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.3413    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.1319    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.2825   -1.6989 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37  2  1  0  0  0  0
 15  7  1  0  0  0  0
 34 16  1  0  0  0  0
 15 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  1  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  1  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
NP0019014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]1(N([H])C(=O)C(=[N+]1[O-])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O8/c1-15-8-9-19(31)10-11-24(33)38-17(3)23(32)12-21(26(35)37-15)27(29-25(34)16(2)30(27)36)13-18-14-28-22-7-5-4-6-20(18)22/h4-7,10-11,14-15,17,19,21,28,31H,8-9,12-13H2,1-3H3,(H,29,34)/b11-10-/t15-,17-,19+,21+,27-/m1/s1

> <INCHI_KEY>
ULJPJPAWVJZGME-YLYCQSOTSA-N

> <FORMULA>
C27H31N3O8

> <MOLECULAR_WEIGHT>
525.558

> <EXACT_MASS>
525.21111497

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.990650971124275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3R,6R,9Z,11S,14R)-11-hydroxy-6,14-dimethyl-2,5,8-trioxo-1,7-dioxacyclotetradec-9-en-3-yl]-2-[(1H-indol-3-yl)methyl]-4-methyl-5-oxo-2,5-dihydro-1H-imidazol-3-ium-3-olate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-0.39974044780507895

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34168845213867

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.218969242280587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873618078231914

> <JCHEM_POLAR_SURFACE_AREA>
160.85999999999999

> <JCHEM_REFRACTIVITY>
137.57880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3R,6R,9Z,11S,14R)-11-hydroxy-6,14-dimethyl-2,5,8-trioxo-1,7-dioxacyclotetradec-9-en-3-yl]-2-(1H-indol-3-ylmethyl)-5-methyl-4-oxo-3H-imidazol-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.1002   -3.6797    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3254    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6163    0.9973 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3744   -1.9187    2.2670 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5123   -0.3265    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.7184    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.4987    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.1746    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.2177    1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.4258    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6857    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.3765   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.8087   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.5718   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.8711    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.2282    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4620    1.0588   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.7123    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3171    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.8420    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4647    2.9496   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.8570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.0644    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.8475    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    2.5140   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.2331   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.2327   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5651    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.7232   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.0730   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -2.0458    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746   -3.1847    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.3026   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.3989   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4840   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.4043   -0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.6491   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.0329   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.3320   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -3.5848    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.1625    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.7548    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.7459    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.5938    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -0.6426    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869    0.3416    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.5760   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.3610   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.9529   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3399    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.8375   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.7616   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.7731    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.5314   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.5661   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    3.1646   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.8926   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    0.6497    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -0.9042   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.8148   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.2759   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.4004   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -2.7689   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1329    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.9847    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.3413    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.1319    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.2825   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
  5 36  1  0
 36 37  1  0
 37 38  2  0
 37  2  1  0
 15  7  1  0
 34 16  1  0
 15 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 20 53  1  1
 21 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 32 67  1  0
 32 68  1  0
 36 69  1  0
M  CHG  2   3   1   4  -1
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       3.100  -3.680   0.580  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.563  -2.325   0.239  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.831  -1.616   0.997  0.00  0.00           N+1
HETATM    4  O   UNK     0       1.374  -1.919   2.267  0.00  0.00           O-1
HETATM    5  C   UNK     0       1.512  -0.327   0.353  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.144   0.718   1.202  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.609   0.499   1.268  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.303  -0.175   2.274  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.607  -0.218   1.996  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.789   0.426   0.807  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.916   0.686   0.058  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.864   1.377  -1.132  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.651   1.809  -1.565  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.499   1.572  -0.850  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.563   0.871   0.351  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.003  -0.228   0.337  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.462   1.059  -0.305  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.455   1.712   0.586  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.591   1.317   1.753  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.317   2.842   0.145  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.465   2.950  -1.336  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.517   2.857   0.851  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.792   3.064   0.453  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.466   3.848   1.190  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.486   2.514  -0.697  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.488   1.233  -1.043  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.752   0.233  -0.246  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.743  -0.565   0.376  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.985  -0.723  -1.141  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.781  -2.073  -0.497  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.670  -2.046   0.530  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.975  -3.185   1.513  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.415  -2.303  -0.024  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.493  -1.399  -0.469  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.035  -1.484  -1.631  0.00  0.00           O+0
HETATM   36  N   UNK     0       2.078  -0.404  -0.942  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.781  -1.649  -1.012  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.456  -2.033  -2.016  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.155  -4.332  -0.315  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.131  -3.585   1.026  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.422  -4.162   1.321  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.740   0.755   2.227  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.010   1.746   0.765  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.830  -0.594   3.147  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.380  -0.643   2.539  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.887   0.342   0.401  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.767   1.576  -1.718  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.592   2.361  -2.512  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.541   1.953  -1.231  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.345  -0.340   1.385  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.861   0.838  -1.315  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.390   1.762  -0.473  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.757   3.773   0.469  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.439   1.985  -1.882  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.396   3.531  -1.589  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.635   3.566  -1.794  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.075   3.165  -1.370  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.031   0.893  -1.921  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.163   0.650   0.565  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.391  -0.904  -0.296  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.512  -0.815  -2.091  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.983  -0.276  -1.304  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.728  -2.400  -0.030  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.475  -2.769  -1.315  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.655  -1.133   1.123  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.952  -2.985   2.034  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.153  -3.341   2.218  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.116  -4.132   0.942  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.000   0.283  -1.699  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   36                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14    7   10                                                  
CONECT   16    5   17   34   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   29   59                                             
CONECT   28   27   60                                                       
CONECT   29   27   30   61   62                                             
CONECT   30   29   31   63   64                                             
CONECT   31   30   32   33   65                                             
CONECT   32   31   66   67   68                                             
CONECT   33   31   34                                                       
CONECT   34   33   35   16                                                  
CONECT   35   34                                                            
CONECT   36    5   37   69                                                  
CONECT   37   36   38    2                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   36                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
    3.1002   -3.6797    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3254    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.6163    0.9973 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3744   -1.9187    2.2670 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5123   -0.3265    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.7184    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.4987    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.1746    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.2177    1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.4258    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6857    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.3765   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.8087   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.5718   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.8711    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.2282    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4620    1.0588   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.7123    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3171    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    2.8420    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4647    2.9496   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    2.8570    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.0644    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.8475    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    2.5140   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.2331   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.2327   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7433   -0.5651    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.7232   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.0730   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -2.0458    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9746   -3.1847    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.3026   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.3989   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4840   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.4043   -0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.6491   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.0329   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.3320   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -3.5848    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.1625    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.7548    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.7459    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.5938    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -0.6426    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869    0.3416    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.5760   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.3610   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.9529   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.3399    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    0.8375   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.7616   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.7731    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.5314   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.5661   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    3.1646   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.8926   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    0.6497    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -0.9042   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -0.8148   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.2759   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.4004   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -2.7689   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1329    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.9847    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.3413    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -4.1319    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.2825   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
  5 36  1  0
 36 37  1  0
 37 38  2  0
 37  2  1  0
 15  7  1  0
 34 16  1  0
 15 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 20 53  1  1
 21 54  1  0
 21 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 32 67  1  0
 32 68  1  0
 36 69  1  0
M  CHG  2   3   1   4  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₈

Average Mass

525.5580 Da

Monoisotopic Mass

525.21111 Da

IUPAC Name

(2R)-2-[(3R,6R,9Z,11S,14R)-11-hydroxy-6,14-dimethyl-2,5,8-trioxo-1,7-dioxacyclotetradec-9-en-3-yl]-2-[(1H-indol-3-yl)methyl]-4-methyl-5-oxo-2,5-dihydro-1H-imidazol-3-ium-3-olate

Traditional Name

(2R)-2-[(3R,6R,9Z,11S,14R)-11-hydroxy-6,14-dimethyl-2,5,8-trioxo-1,7-dioxacyclotetradec-9-en-3-yl]-2-(1H-indol-3-ylmethyl)-5-methyl-4-oxo-3H-imidazol-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H](O)\C=C/C(=O)O[C@H](C)C(=O)C[C@@H](C(=O)O1)[C@]1(CC2=CNC3=CC=CC=C23)NC(=O)C(C)=[N+]1[O-]

InChI Identifier

InChI=1S/C27H31N3O8/c1-15-8-9-19(31)10-11-24(33)38-17(3)23(32)12-21(26(35)37-15)27(29-25(34)16(2)30(27)36)13-18-14-28-22-7-5-4-6-20(18)22/h4-7,10-11,14-15,17,19,21,28,31H,8-9,12-13H2,1-3H3,(H,29,34)/b11-10-/t15-,17-,19+,21+,27-/m1/s1

InChI Key

ULJPJPAWVJZGME-YLYCQSOTSA-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
Clonostachys rogersoniana	NPAtlas	30576135

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	1.39	ALOGPS
logP	-0.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.58 m³·mol⁻¹	ChemAxon
Polarizability	52.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Rogersonin A (NP0019014)

MOL for NP0019014 (Rogersonin A)

3D MOL for NP0019014 (Rogersonin A)

3D SDF for NP0019014 (Rogersonin A)

3D-SDF for NP0019014 (Rogersonin A)

PDB for NP0019014 (Rogersonin A)

3D PDB for NP0019014 (Rogersonin A)

SMILES for NP0019014 (Rogersonin A)

INCHI for NP0019014 (Rogersonin A)

Structure for NP0019014 (Rogersonin A)

3D Structure for NP0019014 (Rogersonin A)