NP-MRD: Showing NP-Card for Longirostrerone B (NP0010424)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:56:56 UTC

Updated at

2021-07-15 17:06:04 UTC

NP-MRD ID

NP0010424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Longirostrerone B

Provided By

NPAtlas

Description

Longirostrerone B belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Longirostrerone B is found in Chaetomium and Chaetomium longicolleum. Based on a literature review very few articles have been published on Longirostrerone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 79 81  0  0  0  0            999 V2000
    7.0519   -2.4265    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8833    0.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2723   -1.7606   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6130   -1.0942   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6274   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8742   -1.0840   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -1.6846   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.3140   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9817   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.8531   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5316    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.8002    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.2162    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    4.4426    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    2.3087    1.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0961    1.9660   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1667    1.0376    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.2735    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.1140    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.6549    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.5667    1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5630   -0.8620    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4910    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -0.5750    0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4354   -1.1138   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4469   -2.0138   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -1.7673   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6334   -2.5794    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6540   -3.5570    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.6429    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5968    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    2.9059    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    3.7699    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    4.9557    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.1145   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7823    4.0717   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.5468   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.3668    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -3.2197    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127   -1.5042    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -3.5230   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.5343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1004   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -1.8145   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3633    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -0.4678   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1849   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.2929    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -2.0786   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5266   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.8522   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.0988   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.8970   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8721   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.9247   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7495    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.8764    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.5698    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3355    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.7521    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.4594   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.6600    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -2.1418    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.9954    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.5406    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2616   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -1.6153   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.4564   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.0473   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.0685    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.9278    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -4.4866    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -3.1221    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.9861    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    3.2489    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    5.0996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.6478   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    4.1790   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.6976   -2.2718 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 35 16  1  0  0  0  0
 31 17  1  0  0  0  0
 28 21  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  6  0  0  0
 18 62  1  0  0  0  0
 21 63  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
    7.0519   -2.4265    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8833    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -1.7606   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6130   -1.0942   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6274   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.0840   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -1.6846   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.3140   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9817   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.8531   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5316    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.8002    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.2162    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    4.4426    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    2.3087    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.9660   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1667    1.0376    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.2735    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.1140    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.6549    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.5667    1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5630   -0.8620    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4910    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -0.5750    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354   -1.1138   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4469   -2.0138   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -1.7673   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.5794    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6540   -3.5570    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.6429    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5968    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    2.9059    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    3.7699    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    4.9557    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.1145   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7823    4.0717   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.5468   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.3668    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -3.2197    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127   -1.5042    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -3.5230   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.5343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1004   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -1.8145   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3633    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -0.4678   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1849   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.2929    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -2.0786   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5266   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.8522   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.0988   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.8970   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8721   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.9247   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7495    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.8764    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.5698    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3355    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.7521    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.4594   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.6600    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -2.1418    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.9954    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.5406    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2616   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -1.6153   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.4564   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.0473   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.0685    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.9278    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -4.4866    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -3.1221    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.9861    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    3.2489    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    5.0996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.6478   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    4.1790   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.6976   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  6
 35 16  1  0
 31 17  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 18 62  1  0
 21 63  1  1
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
M  END


  Mrv1652307012121323D          

 79 81  0  0  0  0            999 V2000
    7.0519   -2.4265    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8833    0.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2723   -1.7606   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6130   -1.0942   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6274   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8742   -1.0840   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -1.6846   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.3140   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9817   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.8531   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5316    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.8002    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.2162    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    4.4426    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    2.3087    1.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0961    1.9660   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1667    1.0376    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.2735    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.1140    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.6549    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.5667    1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5630   -0.8620    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4910    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -0.5750    0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4354   -1.1138   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4469   -2.0138   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -1.7673   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6334   -2.5794    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6540   -3.5570    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.6429    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5968    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    2.9059    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    3.7699    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    4.9557    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.1145   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7823    4.0717   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.5468   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.3668    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -3.2197    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127   -1.5042    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -3.5230   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.5343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1004   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -1.8145   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3633    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -0.4678   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1849   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.2929    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -2.0786   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5266   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.8522   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.0988   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.8970   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8721   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.9247   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7495    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.8764    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.5698    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3355    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.7521    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.4594   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.6600    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -2.1418    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.9954    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.5406    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2616   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -1.6153   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.4564   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.0473   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.0685    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.9278    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -4.4866    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -3.1221    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.9861    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    3.2489    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    5.0996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.6478   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    4.1790   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.6976   -2.2718 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 35 16  1  0  0  0  0
 31 17  1  0  0  0  0
 28 21  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  6  0  0  0
 18 62  1  0  0  0  0
 21 63  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)[C@]([H])(C2=C([H])C3=C([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@]([H])(C3=C([H])O2)C([H])([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18-,20-,21-,24+,26-,30+,31+/m0/s1

> <INCHI_KEY>
PZWVXQVKPAZYRZ-GIIUFEGQSA-N

> <FORMULA>
C31H42O6

> <MOLECULAR_WEIGHT>
510.671

> <EXACT_MASS>
510.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27994429140856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E,7S,9S)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-7,8-dihydro-6H-isochromen-6-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.416782311666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.744754527771772

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.931097938959415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7666272071218225

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
149.42670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E,7S,9S)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-8H-isochromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
    7.0519   -2.4265    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8833    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -1.7606   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6130   -1.0942   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6274   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.0840   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -1.6846   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.3140   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9817   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.8531   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5316    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.8002    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.2162    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    4.4426    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    2.3087    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.9660   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1667    1.0376    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.2735    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.1140    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.6549    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.5667    1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5630   -0.8620    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4910    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -0.5750    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354   -1.1138   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4469   -2.0138   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -1.7673   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.5794    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6540   -3.5570    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.6429    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5968    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    2.9059    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    3.7699    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    4.9557    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.1145   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7823    4.0717   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.5468   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.3668    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -3.2197    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127   -1.5042    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -3.5230   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.5343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1004   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -1.8145   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3633    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -0.4678   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1849   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.2929    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -2.0786   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5266   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.8522   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.0988   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.8970   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8721   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.9247   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7495    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.8764    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.5698    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3355    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.7521    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.4594   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.6600    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -2.1418    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.9954    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.5406    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2616   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -1.6153   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.4564   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.0473   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.0685    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.9278    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -4.4866    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -3.1221    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.9861    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    3.2489    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    5.0996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.6478   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    4.1790   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.6976   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  6
 35 16  1  0
 31 17  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 18 62  1  0
 21 63  1  1
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  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       7.052  -2.426   1.536  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.087  -2.883   0.102  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.272  -1.761  -0.866  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.613  -1.094  -0.530  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.244  -0.627  -0.670  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.874  -1.084  -0.849  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.542  -1.685  -2.212  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.717  -0.314  -0.432  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.656   0.982  -0.260  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.816   1.853  -0.486  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.359   1.532   0.170  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.182   2.800   0.377  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.823   3.216   0.807  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.655   4.443   1.005  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.296   2.309   1.007  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.096   1.966  -0.223  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.167   1.038   0.230  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.971  -0.274   0.302  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.981  -1.114   0.729  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.236  -0.655   1.104  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.293  -1.567   1.555  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.563  -0.862   1.861  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.736  -0.491   3.010  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.630  -0.575   0.890  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.435  -1.114  -0.470  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.447  -2.014  -0.850  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.106  -1.767  -0.714  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.633  -2.579   0.468  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.654  -3.557   0.948  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.486   0.643   1.052  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.456   1.597   0.605  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.741   2.906   0.521  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.660   3.770   0.013  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.608   4.956   0.393  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.731   3.115  -0.919  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.782   4.072  -1.582  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.523   2.547  -1.954  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.993  -2.367   1.892  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.516  -3.220   2.157  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.613  -1.504   1.732  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.203  -3.523  -0.075  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.017  -3.534   0.001  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.327  -2.100  -1.894  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.387  -1.815  -0.265  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.502  -0.363   0.299  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.941  -0.468  -1.411  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.533   0.185  -1.346  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.478  -0.293   0.388  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.841  -2.079  -0.188  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.191  -2.527  -2.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.539  -0.852  -2.936  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.507  -2.099  -2.123  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.754  -0.897  -0.231  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.096   1.872  -1.582  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.470   2.925  -0.334  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.643   1.750   0.203  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.521   0.876   0.320  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.913   3.570   0.271  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.038   1.335   1.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.041   2.752   1.742  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.433   1.459  -0.979  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.007  -0.660   0.019  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.999  -2.142   2.450  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.582  -0.995   1.318  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.803   0.541   0.904  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.508  -0.262  -1.204  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.289  -1.615  -0.488  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.203  -2.456  -1.577  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.308  -1.047  -0.954  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.688  -3.068   0.186  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.277  -3.928   0.091  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.195  -4.487   1.375  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.320  -3.122   1.714  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.455   0.986   1.344  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.701   3.249   0.826  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.843   5.100  -1.168  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.225   3.648  -1.576  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.078   4.179  -2.649  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.098   1.698  -2.272  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4    5   43                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   47   48                                             
CONECT    6    5    7    8   49                                             
CONECT    7    6   50   51   52                                             
CONECT    8    6    9   53                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   57                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   59   60                                             
CONECT   16   15   17   35   61                                             
CONECT   17   16   18   31                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   28   63                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   64   65                                             
CONECT   25   24   26   27   66                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   68   69                                             
CONECT   28   27   29   21   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   20   31   74                                                  
CONECT   31   30   32   17                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   16                                             
CONECT   36   35   76   77   78                                             
CONECT   37   35   79                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
    7.0519   -2.4265    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -2.8833    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -1.7606   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6130   -1.0942   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -0.6274   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.0840   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -1.6846   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.3140   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9817   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.8531   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5316    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.8002    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.2162    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    4.4426    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    2.3087    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.9660   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1667    1.0376    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.2735    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.1140    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.6549    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.5667    1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5630   -0.8620    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4910    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -0.5750    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354   -1.1138   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4469   -2.0138   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059   -1.7673   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.5794    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6540   -3.5570    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.6429    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5968    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    2.9059    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    3.7699    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    4.9557    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.1145   -0.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7823    4.0717   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.5468   -1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.3668    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -3.2197    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127   -1.5042    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -3.5230   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -3.5343    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.1004   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -1.8145   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3633    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410   -0.4678   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.1849   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.2929    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -2.0786   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5266   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.8522   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.0988   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.8970   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8721   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.9247   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7495    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.8764    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.5698    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.3355    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.7521    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.4594   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.6600    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -2.1418    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822   -0.9954    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8026    0.5406    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -0.2616   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -1.6153   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.4564   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.0473   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.0685    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.9278    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951   -4.4866    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -3.1221    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.9861    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    3.2489    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    5.0996   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.6478   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    4.1790   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.6976   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  6
 35 16  1  0
 31 17  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 18 62  1  0
 21 63  1  1
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-Hydroxy-3-(4-hydroxy-6-methyl-2-oxocyclohexyl)-8-(5,7,9-trimethylundeca-3,5-dienoyl)-(7R)-7-methyl-8-hydro-7H-furo-[2,3-H]isochromene-6,18-dione	ChEBI

Chemical Formula

C₃₁H₄₂O₆

Average Mass

510.6710 Da

Monoisotopic Mass

510.29814 Da

IUPAC Name

(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E,7S,9S)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-7,8-dihydro-6H-isochromen-6-one

Traditional Name

(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E,7S,9S)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-8H-isochromen-6-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C(/C)\C=C\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O

InChI Identifier

InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18?,20?,21-,24+,26-,30+,31+/m0/s1

InChI Key

PZWVXQVKPAZYRZ-GIIUFEGQSA-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
Chaetomium	NPAtlas	22004007
Staphylotrichum longicolle	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Chaetomium longirostre	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Cyclohexenone
Acyloin
Pyran
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

enone (CHEBI:68981 )
organic heterobicyclic compound (CHEBI:68981 )
azaphilone (CHEBI:68981 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.19	ALOGPS
logP	4.42	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.43 m³·mol⁻¹	ChemAxon
Polarizability	58.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007980

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053440

Chemspider ID

28487826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56833383

PDB ID

Not Available

ChEBI ID

68981

Good Scents ID

Not Available

References

General References

Showing NP-Card for Longirostrerone B (NP0010424)

MOL for NP0010424 (Longirostrerone B)

3D MOL for NP0010424 (Longirostrerone B)

3D SDF for NP0010424 (Longirostrerone B)

3D-SDF for NP0010424 (Longirostrerone B)

PDB for NP0010424 (Longirostrerone B)

3D PDB for NP0010424 (Longirostrerone B)

SMILES for NP0010424 (Longirostrerone B)

INCHI for NP0010424 (Longirostrerone B)

Structure for NP0010424 (Longirostrerone B)

3D Structure for NP0010424 (Longirostrerone B)