NP-MRD: Showing NP-Card for Echinenone (NP0021647)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2021-01-06 06:55:41 UTC

Updated at

2021-07-15 17:36:54 UTC

NP-MRD ID

NP0021647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Echinenone

Provided By

NPAtlas

Description

Echinenone/ (myxoxanthin) is also known as 4-keto-beta-carotene or aphanin. Echinenone is found in Aphanizomenon flos-aquae, Artemia salina, Patiria pectinifera, Chlamydomonas reinhardtii, Equisetum arvense, Euglena gracilis, Gelliodes callista, Isochrysis galbana, Kocuria rosea, Ligia exotica, Micrococcus, Nannochloropsis oculata, Oscillatoria limosa, Paralithodes brevipes, Penaeus japonicus, Phaffia rhodozyma, Phoenicoparrus jamesi, Placiphorella stimpsoni, Planktothrix agardhii, Oscillatoria rubescens, Scenedesmus quadricauda, Skeletonema costatum, Thoracosphaera heimii and Tolypothrix tenuis. Echinenone was first documented in 1970 (PMID: 5473895). Based on a literature review a small amount of articles have been published on Echinenone/ (myxoxanthin) (PMID: 11697247) (PMID: 17765578) (PMID: 23160982) (PMID: 34063485) (PMID: 33446941).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042108013D          

 95 96  0  0  0  0            999 V2000
  -10.0708    2.1069   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962    1.7763   -3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    1.2788   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3269    1.1081   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    0.6969   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.6241   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.9886   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.2165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.1541    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2323    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.2421    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1812   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.6281    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6028    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9666    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.8691    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.1814    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6782    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.9639    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -1.2347    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.9457    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.1468    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.6855    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484   -0.8187    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.9675    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -0.6152    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101   -0.7990    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -1.3132    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849   -0.4892    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -0.1663    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -0.5685   -0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3416    0.1190   -1.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0911   -0.1464   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    1.1556   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639   -1.1452   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274    1.0067   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3365    2.3640   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4521    0.2011   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9823    0.2817   -1.9087 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2242    0.7007   -3.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5203    1.9967   -3.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2773    2.7794   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    2.6900   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    1.2405   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    1.3751   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    0.4204   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.7522   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.0272   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.3348   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0721    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.4746   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.5569    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6806   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0307   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.3865   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9521    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.2593    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.3204    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.5021    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.1804    4.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.4109    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.7808    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5699    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.6372    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.5420    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -1.1612    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.7703    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.6499    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4160    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -1.3799    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -2.3765    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.0301    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -0.7761    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826   -0.1616   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   -1.6682   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    1.2143   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   -0.1795   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.1293   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753    1.9630   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173    1.5030    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -1.4992   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6638   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.0161   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7381    3.1535   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    2.4703   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386    2.4426    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4948   -0.1543    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    0.8374    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9481   -0.7394   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    0.5260   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -0.8115   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7542   -0.0665   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    0.7671   -3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    2.0476   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9685    2.8687   -3.1792 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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41  2  1  0  0  0  0
 33 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
  -10.0708    2.1069   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962    1.7763   -3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    1.2788   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3269    1.1081   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    0.6969   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.6241   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.9886   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.2165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.1541    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2323    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.2421    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1812   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.6281    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6028    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9666    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.8691    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.1814    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6782    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.9639    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -1.2347    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.9457    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.1468    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.6855    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484   -0.8187    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.9675    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -0.6152    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101   -0.7990    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -1.3132    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849   -0.4892    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -0.1663    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -0.5685   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    0.1190   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911   -0.1464   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    1.1556   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639   -1.1452   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274    1.0067   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3365    2.3640   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4521    0.2011   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9823    0.2817   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2242    0.7007   -3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5203    1.9967   -3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2773    2.7794   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    2.6900   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    1.2405   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    1.3751   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    0.4204   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.7522   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.0272   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.3348   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0721    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.4746   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.5569    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6806   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0307   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.3865   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9521    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.2593    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.3204    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.5021    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.1804    4.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.4109    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.7808    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5699    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.6372    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.5420    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -1.1612    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.7703    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.6499    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4160    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -1.3799    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -2.3765    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.0301    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -0.7761    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826   -0.1616   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   -1.6682   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    1.2143   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   -0.1795   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.1293   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753    1.9630   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173    1.5030    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -1.4992   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6638   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.0161   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7381    3.1535   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    2.4703   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386    2.4426    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4948   -0.1543    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    0.8374    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9481   -0.7394   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    0.5260   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -0.8115   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7542   -0.0665   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    0.7671   -3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    2.0476   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9685    2.8687   -3.1792 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
  3 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41  2  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
M  END

  Mrv1652307042108013D          

 95 96  0  0  0  0            999 V2000
  -10.0708    2.1069   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962    1.7763   -3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    1.2788   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3269    1.1081   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    0.6969   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.6241   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.9886   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.2165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.1541    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2323    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.2421    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1812   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.6281    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6028    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9666    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.8691    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.1814    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6782    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.9639    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -1.2347    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.9457    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.1468    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.6855    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484   -0.8187    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.9675    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -0.6152    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101   -0.7990    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -1.3132    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849   -0.4892    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -0.1663    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -0.5685   -0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3416    0.1190   -1.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0911   -0.1464   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    1.1556   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639   -1.1452   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274    1.0067   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3365    2.3640   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4521    0.2011   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9823    0.2817   -1.9087 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2242    0.7007   -3.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5203    1.9967   -3.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2773    2.7794   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    2.6900   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    1.2405   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    1.3751   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    0.4204   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.7522   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.0272   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.3348   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0721    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.4746   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.5569    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6806   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0307   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.3865   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9521    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.2593    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.3204    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.5021    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.1804    4.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.4109    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.7808    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5699    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.6372    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.5420    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -1.1612    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.7703    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.6499    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4160    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -1.3799    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -2.3765    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.0301    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -0.7761    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826   -0.1616   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   -1.6682   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    1.2143   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   -0.1795   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.1293   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753    1.9630   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173    1.5030    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -1.4992   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6638   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.0161   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7381    3.1535   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    2.4703   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386    2.4426    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4948   -0.1543    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    0.8374    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9481   -0.7394   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    0.5260   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -0.8115   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7542   -0.0665   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    0.7671   -3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    2.0476   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9685    2.8687   -3.1792 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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41  2  1  0  0  0  0
 33 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])C1=C(C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
QXNWZXMBUKUYMD-QQGJMDNJSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.871

> <EXACT_MASS>
550.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92599472249839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
10.456797738666666

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.890319822432105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393805702507

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
192.3050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
echinenone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
  -10.0708    2.1069   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962    1.7763   -3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    1.2788   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3269    1.1081   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    0.6969   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.6241   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.9886   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.2165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.1541    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2323    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.2421    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1812   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.6281    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6028    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9666    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.8691    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.1814    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6782    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.9639    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -1.2347    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.9457    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.1468    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.6855    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484   -0.8187    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.9675    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -0.6152    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101   -0.7990    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -1.3132    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849   -0.4892    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -0.1663    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -0.5685   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    0.1190   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911   -0.1464   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    1.1556   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639   -1.1452   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274    1.0067   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3365    2.3640   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4521    0.2011   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9823    0.2817   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2242    0.7007   -3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5203    1.9967   -3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2773    2.7794   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    2.6900   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    1.2405   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    1.3751   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    0.4204   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.7522   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.0272   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.3348   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0721    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.4746   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.5569    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6806   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0307   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.3865   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9521    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.2593    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.3204    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.5021    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.1804    4.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.4109    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.7808    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5699    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.6372    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.5420    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -1.1612    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.7703    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.6499    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4160    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -1.3799    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -2.3765    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.0301    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -0.7761    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826   -0.1616   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   -1.6682   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    1.2143   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   -0.1795   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.1293   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753    1.9630   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173    1.5030    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -1.4992   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6638   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.0161   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7381    3.1535   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    2.4703   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386    2.4426    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4948   -0.1543    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    0.8374    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9481   -0.7394   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    0.5260   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -0.8115   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7542   -0.0665   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    0.7671   -3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    2.0476   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9685    2.8687   -3.1792 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
  3 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41  2  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.071   2.107  -4.370  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.096   1.776  -3.354  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.739   1.279  -2.127  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.327   1.108  -1.913  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.622   0.697  -0.902  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.145   0.624  -0.970  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.501   0.989  -2.236  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.454   0.217   0.071  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.003   0.154   0.003  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.171  -0.232   0.936  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.737  -0.242   0.747  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.130   0.181  -0.532  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.899  -0.628   1.694  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.459  -0.603   1.434  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.464  -0.967   2.307  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838  -0.869   1.877  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.894  -1.181   2.612  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.757  -1.678   3.978  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.182  -0.964   2.020  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.304  -1.235   2.656  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.551  -0.946   1.904  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.761  -1.147   2.385  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.910  -1.686   3.731  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.948  -0.819   1.580  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.190  -0.968   1.969  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.300  -0.615   1.095  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.510  -0.799   1.669  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.655  -1.313   3.068  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.685  -0.489   0.904  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.768  -0.166   1.470  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.562  -0.569  -0.591  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.342   0.119  -1.070  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.091  -0.146  -0.258  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.313   1.156  -0.249  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.264  -1.145  -1.087  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.827   1.007  -1.215  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.336   2.364  -0.700  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.452   0.201  -0.003  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.982   0.282  -1.909  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.224   0.701  -3.302  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.520   1.997  -3.649  0.00  0.00           C+0
HETATM   42  H   UNK     0      -9.277   2.779  -3.938  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.509   2.690  -5.212  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.570   1.240  -4.812  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.640   1.375  -2.789  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.096   0.420  -0.006  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.457   0.752  -2.368  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.738   2.027  -2.558  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.024   0.335  -3.028  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.968  -0.072   0.984  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.508   0.475  -0.923  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.593  -0.557   1.880  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.465  -0.681  -0.865  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.404   1.031  -0.357  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.786   0.387  -1.364  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.316  -0.952   2.631  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.122  -0.259   0.477  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.167  -1.320   3.301  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.019  -0.502   0.845  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.514  -1.180   4.639  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.780  -1.411   4.399  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.879  -2.781   4.067  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.258  -0.570   1.019  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.359  -1.637   3.639  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.510  -0.542   0.896  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.232  -1.161   4.471  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.605  -2.770   3.731  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.914  -1.650   4.173  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.704  -0.416   0.592  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.355  -1.380   2.969  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.485  -2.377   3.150  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.700  -1.030   3.429  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.000  -0.776   3.788  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.483  -0.162  -1.030  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.550  -1.668  -0.830  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.541   1.214  -1.144  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.172  -0.180  -2.147  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.448   1.129  -0.982  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.975   1.963  -0.709  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.017   1.503   0.748  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.937  -1.499  -1.920  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.420  -0.664  -1.603  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.005  -2.016  -0.456  0.00  0.00           H+0
HETATM   84  H   UNK     0     -11.738   3.154  -1.190  0.00  0.00           H+0
HETATM   85  H   UNK     0     -13.432   2.470  -0.873  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.139   2.443   0.380  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.495  -0.154   0.402  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.119   0.837   0.811  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.948  -0.739  -0.176  0.00  0.00           H+0
HETATM   90  H   UNK     0     -13.881   0.526  -1.263  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.771  -0.812  -1.872  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.754  -0.067  -3.994  0.00  0.00           H+0
HETATM   93  H   UNK     0     -14.310   0.767  -3.556  0.00  0.00           H+0
HETATM   94  H   UNK     0     -12.592   2.048  -4.779  0.00  0.00           H+0
HETATM   95  H   UNK     0     -12.969   2.869  -3.179  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   47   48   49                                             
CONECT    8    6    9   50                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   56                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   66   67   68                                             
CONECT   24   22   25   69                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   71   72   73                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   35   26                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81   82   83                                             
CONECT   36    3   37   38   39                                             
CONECT   37   36   84   85   86                                             
CONECT   38   36   87   88   89                                             
CONECT   39   36   40   90   91                                             
CONECT   40   39   41   92   93                                             
CONECT   41   40    2   94   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
  -10.0708    2.1069   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962    1.7763   -3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7392    1.2788   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3269    1.1081   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219    0.6969   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    0.6241   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    0.9886   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.2165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.1541    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2323    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.2421    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1812   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.6281    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6028    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9666    2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.8691    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.1814    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6782    3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.9639    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -1.2347    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.9457    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.1468    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.6855    3.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484   -0.8187    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.9675    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -0.6152    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101   -0.7990    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -1.3132    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849   -0.4892    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -0.1663    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -0.5685   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    0.1190   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911   -0.1464   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    1.1556   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639   -1.1452   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274    1.0067   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3365    2.3640   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4521    0.2011   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9823    0.2817   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2242    0.7007   -3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5203    1.9967   -3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2773    2.7794   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    2.6900   -5.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700    1.2405   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6401    1.3751   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    0.4204   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.7522   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    2.0272   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    0.3348   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0721    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.4746   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.5569    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -0.6806   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.0307   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.3865   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9521    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.2593    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.3204    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.5021    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.1804    4.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.4109    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.7808    4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5699    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.6372    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.5420    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -1.1612    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.7703    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.6499    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.4160    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -1.3799    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -2.3765    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.0301    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -0.7761    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4826   -0.1616   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   -1.6682   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5411    1.2143   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   -0.1795   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.1293   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753    1.9630   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173    1.5030    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -1.4992   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6638   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -2.0161   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7381    3.1535   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    2.4703   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1386    2.4426    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4948   -0.1543    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    0.8374    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9481   -0.7394   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    0.5260   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7712   -0.8115   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7542   -0.0665   -3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3096    0.7671   -3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    2.0476   -4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9685    2.8687   -3.1792 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
  3 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41  2  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-Keto-beta-carotene	ChEBI
4-oxo-beta-Carotene	ChEBI
Aphanin	ChEBI
Myoxanthin	ChEBI
beta,beta-Caroten-4-one	Kegg
4-Keto-b-carotene	Generator
4-Keto-β-carotene	Generator
4-oxo-b-Carotene	Generator
4-oxo-Β-carotene	Generator
b,b-Caroten-4-one	Generator
Β,β-caroten-4-one	Generator
9'-cis-Echinenone	MeSH

Chemical Formula

C₄₀H₅₄O

Average Mass

550.8710 Da

Monoisotopic Mass

550.41747 Da

IUPAC Name

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Traditional Name

echinenone

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

InChI Identifier

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

InChI Key

QXNWZXMBUKUYMD-QQGJMDNJSA-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
Anabaena flos-aquae	KNApSAcK Database	22123792
Aphanizomenon flos-aquae	LOTUS Database	35616633
Artemia salina	LOTUS Database	35616633
Asterina pectinifera	LOTUS Database	35616633
Chlamydomonas reinhardtii	LOTUS Database	35616633
Corbicula japonica	KNApSAcK Database	22123792
Corbicula sandai	KNApSAcK Database	22123792
Equisetum arvense	LOTUS Database	35616633
Euglena gracilis	LOTUS Database	35616633
Gelliodes callista	LOTUS Database	35616633
Isochrysis galbana	LOTUS Database	35616633
Kocuria rosea	LOTUS Database	35616633
Ligia exotica	LOTUS Database	35616633
Micrococcus	NPAtlas	5473895
Nannochloropsis oculata	LOTUS Database	35616633
Oscillatoria limosa	LOTUS Database	35616633
Paralithodes brevipes	LOTUS Database	35616633
Penaeus japonicus	LOTUS Database	35616633
Phaffia rhodozyma	LOTUS Database	35616633
Phoenicoparrus jamesi	LOTUS Database	35616633
Placiphorella japonica	LOTUS Database	35616633
Planktothrix agardhii	LOTUS Database	35616633
Planktothrix rubescens	-	KNApSAcK
Scenedesmus quadricauda	LOTUS Database	35616633
Skeletonema costatum	LOTUS Database	35616633
Solanum tuberosum	KNApSAcK Database	22123792
Thoracosphaera heimii	LOTUS Database	35616633
Tolypothrix tenuis	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Agrobacterium aurantiacum	KNApSAcK Database	22123792
Alcaligenes PC1	KNApSAcK Database	22123792
Astasia ocellata	KNApSAcK Database	22123792
Brevibacterium KY 4313 spp.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenone (CHEBI:4746 )
C40 isoprenoids (tetraterpenes) (C08592 )
C40 isoprenoids (tetraterpenes) (LMPR01070060 )

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	9.22	ALOGPS
logP	10.46	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.89	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.3 m³·mol⁻¹	ChemAxon
Polarizability	71.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014019

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281236

PDB ID

Not Available

ChEBI ID

4746

Good Scents ID

Not Available

References

General References

Schwartzel EH, Cooney JJ: Isolation and identification of echinenone from Micrococcus roseus. J Bacteriol. 1970 Oct;104(1):272-4. doi: 10.1128/JB.104.1.272-274.1970. [PubMed:5473895 ]
Poutanen EL, Nikkila K: Carotenoid pigments as tracers of cyanobacterial blooms in recent and postglacial sediments of the Baltic Sea. Ambio. 2001 Aug;30(4-5):179-83. [PubMed:11697247 ]
Symonds RC, Kelly MS, Caris-Veyrat C, Young AJ: Carotenoids in the sea urchin Paracentrotus lividus: occurrence of 9'-cis-echinenone as the dominant carotenoid in gonad colour determination. Comp Biochem Physiol B Biochem Mol Biol. 2007 Dec;148(4):432-44. doi: 10.1016/j.cbpb.2007.07.012. Epub 2007 Aug 6. [PubMed:17765578 ]
Campenni' L, Nobre BP, Santos CA, Oliveira AC, Aires-Barros MR, Palavra AM, Gouveia L: Carotenoid and lipid production by the autotrophic microalga Chlorella protothecoides under nutritional, salinity, and luminosity stress conditions. Appl Microbiol Biotechnol. 2013 Feb;97(3):1383-93. doi: 10.1007/s00253-012-4570-6. Epub 2012 Nov 18. [PubMed:23160982 ]
Pagels F, Vasconcelos V, Guedes AC: Carotenoids from Cyanobacteria: Biotechnological Potential and Optimization Strategies. Biomolecules. 2021 May 15;11(5). pii: biom11050735. doi: 10.3390/biom11050735. [PubMed:34063485 ]
Yeluri Jonnala BR, McSweeney PLH, Cotter PD, Zhong S, Sheehan JJ, Kopec RE: Comparison of the carotenoid profiles of commonly consumed smear-ripened cheeses. Lebensm Wiss Technol. 2021 Jan;135. doi: 10.1016/j.lwt.2020.110241. Epub 2020 Sep 17. [PubMed:33446941 ]

Showing NP-Card for Echinenone (NP0021647)

MOL for NP0021647 (Echinenone)

3D MOL for NP0021647 (Echinenone)

3D SDF for NP0021647 (Echinenone)

3D-SDF for NP0021647 (Echinenone)

PDB for NP0021647 (Echinenone)

3D PDB for NP0021647 (Echinenone)

SMILES for NP0021647 (Echinenone)

INCHI for NP0021647 (Echinenone)

Structure for NP0021647 (Echinenone)

3D Structure for NP0021647 (Echinenone)