NP-MRD: Showing NP-Card for Nodulisporic acid B (NP0004342)

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Record Information

Version

2.0

Created at

2020-12-09 01:49:59 UTC

Updated at

2021-07-15 16:48:55 UTC

NP-MRD ID

NP0004342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporic acid B

Provided By

NPAtlas

Description

(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]Nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Nodulisporic acid B is found in Nodulisporium sp. and Nodulisporium sp.MF5954. Nodulisporic acid B was first documented in 2002 (PMID: 12270179). Based on a literature review very few articles have been published on (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]Nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

104111  0  0  0  0            999 V2000
   -0.4474    1.8408    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.6462    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4137    4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.4588    2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7311   -0.5357    2.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2674    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.1242    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.0120   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.0387   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -0.1808   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.2821   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4351   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.4223    0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.2821    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.6181   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.1085   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.0469   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6118   -0.4613   -2.6414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7252    0.3395   -1.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7523   -0.1027   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8988    0.5012    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1888    1.9521   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -0.2288   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.0545    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.5841   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163   -0.2983    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531    0.7209    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.9362   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0216   -0.6304    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -1.8768   -1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    0.2460    1.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5365    1.3873    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    0.0511    2.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6040   -0.6308    1.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4108    0.0408    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0654    1.4821    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.2967   -2.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8918    0.1269   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.0943   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9853    0.2844   -2.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5091   -0.4874   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678    1.7450   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426   -0.1985   -1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -0.5310   -0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7713   -0.4972    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -1.9553   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.3504   -0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0678    0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9373    0.7278    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.0868    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.6261    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.4981    4.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.6131    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.1829    5.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -1.4078    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.4905    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.2964    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.0420   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.6022    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.4952   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -2.4804   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.1484   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.2729   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.5290   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    0.0793   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.3939   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -1.1904   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    2.2825   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.6099    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.1426   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.9490   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.7841    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521   -1.3315   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    0.3366    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.6558    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7944    0.9392    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.5600   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.5903    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    1.1921    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9709    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.6425    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.7204    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.5798    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    2.1742   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.8436    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.6431    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.2731   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4663   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.0649   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -1.5732   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9435   -0.1778   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5622   -0.1709   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    2.1536   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6465    1.9222   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266    2.3534   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075   -1.3059    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716    0.4957    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8161   -0.7517    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -2.5160   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -1.9542   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -2.5037    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.4146    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -1.0986    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.6078    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  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
 21 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 17 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 13  4  1  0  0  0  0
 35 15  1  0  0  0  0
 47 38  1  0  0  0  0
 14  6  1  0  0  0  0
 35 20  1  0  0  0  0
 48  7  1  0  0  0  0
 14 10  2  0  0  0  0
 37 11  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  1  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  9 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  1  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  6  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 39 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 47102  1  1  0  0  0
 48103  1  1  0  0  0
 49104  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -0.4474    1.8408    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.6462    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4137    4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.4588    2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7311   -0.5357    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2674    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.1242    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.0120   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.0387   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -0.1808   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.2821   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4351   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.4223    0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.2821    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.6181   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.1085   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.0469   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6118   -0.4613   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3395   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.1027   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8988    0.5012    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1888    1.9521   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -0.2288   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.0545    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.5841   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163   -0.2983    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531    0.7209    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.9362   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0216   -0.6304    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

104111  0  0  0  0            999 V2000
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   -9.8161   -0.7517    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -2.5160   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -1.9542   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -2.5037    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.4146    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -1.0986    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])\C(\[H])=C(/[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N4C5=C3C([H])=C3C6=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]6([H])[C@]([H])(O[H])C3=C5C([H])([H])[C@]4([H])C(=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]21C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)/b16-11+,23-12+/t24-,30+,31-,32-,34+,36+,41-,42-,43+/m0/s1

> <INCHI_KEY>
WCAKZBQMVHYHED-XWOVQGDBSA-N

> <FORMULA>
C43H55NO5

> <MOLECULAR_WEIGHT>
665.915

> <EXACT_MASS>
665.408023875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.29327480139392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
7.229073883000002

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.897823563154592

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7236953507093045

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7026315728530007

> <JCHEM_POLAR_SURFACE_AREA>
91.92

> <JCHEM_REFRACTIVITY>
197.4206000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -0.4474    1.8408    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.6462    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4137    4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.4588    2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7311   -0.5357    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2674    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.1242    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.0120   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.0387   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -0.1808   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.2821   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4351   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.4223    0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.2821    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.6181   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.1085   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.0469   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6118   -0.4613   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3395   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.1027   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8988    0.5012    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1888    1.9521   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -0.2288   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.0545    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.5841   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163   -0.2983    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531    0.7209    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.9362   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0216   -0.6304    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -1.8768   -1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    0.2460    1.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5365    1.3873    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    0.0511    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.6308    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.0408    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0654    1.4821    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.2967   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918    0.1269   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.0943   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9853    0.2844   -2.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5091   -0.4874   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678    1.7450   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426   -0.1985   -1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -0.5310   -0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7713   -0.4972    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -1.9553   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.3504   -0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0678    0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9373    0.7278    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.0868    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.6261    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.4981    4.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.6131    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.1829    5.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -1.4078    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.4905    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.2964    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.0420   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.6022    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.4952   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -2.4804   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.1484   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.2729   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.5290   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    0.0793   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.3939   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -1.1904   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    2.2825   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.6099    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.1426   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.9490   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.7841    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521   -1.3315   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    0.3366    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.6558    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7944    0.9392    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.5600   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.5903    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    1.1921    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9709    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.6425    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.7204    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.5798    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    2.1742   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.8436    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.6431    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.2731   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4663   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.0649   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -1.5732   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9435   -0.1778   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5622   -0.1709   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    2.1536   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6465    1.9222   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266    2.3534   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075   -1.3059    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716    0.4957    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8161   -0.7517    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -2.5160   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -1.9542   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -2.5037    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.4146    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -1.0986    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.6078    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 21 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 17 37  1  0
  8 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 13  4  1  0
 35 15  1  0
 47 38  1  0
 14  6  1  0
 35 20  1  0
 48  7  1  0
 14 10  2  0
 37 11  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  1
  5 56  1  0
  5 57  1  0
  9 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  6
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  1
 48103  1  1
 49104  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      -0.447   1.841   2.607  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.693   0.646   3.071  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.525   0.414   4.552  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.193  -0.459   2.274  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.731  -0.536   2.456  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.224  -0.267   1.095  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.460  -0.124   0.455  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.491  -0.012  -0.921  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -0.039  -1.678  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.099  -0.181  -1.026  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.784  -0.282  -1.341  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.059  -0.435  -0.179  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.962  -0.422   0.857  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.136  -0.282   0.323  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.351  -0.618  -0.586  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.568  -2.108  -0.779  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.378   0.047  -1.964  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.612  -0.461  -2.641  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.725   0.340  -1.937  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.752  -0.103  -0.503  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.899   0.501   0.225  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.189   1.952  -0.096  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.125  -0.229  -0.318  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.304   0.055   0.209  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.538  -0.584  -0.236  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.716  -0.298   0.295  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.753   0.721   1.389  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.937  -0.936  -0.153  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.022  -0.630   0.381  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.922  -1.877  -1.161  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.946   0.246   1.693  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.537   1.387   2.291  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.645   0.051   2.367  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.604  -0.631   1.524  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.411   0.041   0.193  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.065   1.482   0.423  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.091  -0.297  -2.548  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.892   0.127  -1.341  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.515   0.094  -2.496  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.985   0.284  -2.486  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.509  -0.487  -3.706  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.268   1.745  -2.771  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.643  -0.199  -1.402  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.929  -0.531  -0.296  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.771  -0.497   0.958  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.411  -1.955  -0.477  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.711   0.350  -0.126  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.828  -0.068   0.990  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.937   0.728   2.123  0.00  0.00           O+0
HETATM   50  H   UNK     0      -0.549   2.087   1.549  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.125   2.626   3.315  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.565   0.498   4.982  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.190  -0.613   4.762  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.074   1.183   5.034  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.817  -1.408   2.734  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.050  -1.490   2.868  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.004   0.296   3.128  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.297   0.042  -2.749  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.923  -2.602   0.013  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.162  -2.495  -1.728  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.560  -2.480  -0.624  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.463   1.148  -1.898  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.641  -0.273  -3.728  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.795  -1.529  -2.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.660   0.079  -2.421  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.412   1.394  -2.088  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.965  -1.190  -0.521  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.891   2.283  -1.086  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.831   2.610   0.731  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.312   2.143  -0.079  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.075  -0.949  -1.095  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.382   0.784   1.001  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.552  -1.331  -1.029  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.191   0.337   2.263  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.274   1.656   0.980  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.794   0.939   1.684  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.668  -2.560  -1.297  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.634  -0.590   1.982  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.848   1.192   3.195  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.254   0.971   2.846  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.796  -0.643   3.252  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.824  -1.720   1.414  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.657  -0.580   2.084  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.700   2.174  -0.185  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.111   1.844   1.436  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.050   1.643   0.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.023  -1.273  -3.064  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.218   0.466  -3.291  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.974  -0.065  -3.413  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.409  -1.573  -3.576  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.944  -0.178  -4.608  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.562  -0.171  -3.878  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.061   2.154  -2.091  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.646   1.922  -3.799  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.327   2.353  -2.692  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.408  -1.306   1.629  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.672   0.496   1.433  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.816  -0.752   0.688  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.041  -2.516  -1.216  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.382  -1.954  -0.893  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.409  -2.504   0.487  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.981   1.415   0.013  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.120  -1.099   1.313  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.509   1.608   2.021  0.00  0.00           H+0
CONECT    1    2   50   51                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   52   53   54                                             
CONECT    4    2    5   13   55                                             
CONECT    5    4    6   56   57                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   58                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14    4                                                  
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   35                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   37   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   35   67                                             
CONECT   21   20   22   23   31                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   73                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   74   75   76                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   77                                                       
CONECT   31   21   32   33   78                                             
CONECT   32   31   79                                                       
CONECT   33   31   34   80   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   15   20                                             
CONECT   36   35   84   85   86                                             
CONECT   37   17   11   87   88                                             
CONECT   38    8   39   47                                                  
CONECT   39   38   40   89                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40   90   91   92                                             
CONECT   42   40   93   94   95                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44   96   97   98                                             
CONECT   46   44   99  100  101                                             
CONECT   47   44   48   38  102                                             
CONECT   48   47   49    7  103                                             
CONECT   49   48  104                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    9                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  222    0
END

RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -0.4474    1.8408    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.6462    3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4137    4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.4588    2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7311   -0.5357    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2674    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.1242    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.0120   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.0387   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -0.1808   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.2821   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4351   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.4223    0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.2821    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.6181   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.1085   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.0469   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6118   -0.4613   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    0.3395   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.1027   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8988    0.5012    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1888    1.9521   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -0.2288   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.0545    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.5841   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163   -0.2983    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531    0.7209    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.9362   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0216   -0.6304    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -1.8768   -1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    0.2460    1.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5365    1.3873    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    0.0511    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.6308    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.0408    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0654    1.4821    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.2967   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918    0.1269   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.0943   -2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9853    0.2844   -2.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5091   -0.4874   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678    1.7450   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426   -0.1985   -1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -0.5310   -0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7713   -0.4972    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -1.9553   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.3504   -0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0678    0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9373    0.7278    2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.0868    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.6261    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.4981    4.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.6131    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.1829    5.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -1.4078    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.4905    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.2964    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.0420   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.6022    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.4952   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -2.4804   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.1484   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.2729   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.5290   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    0.0793   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.3939   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -1.1904   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    2.2825   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.6099    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.1426   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.9490   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.7841    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521   -1.3315   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    0.3366    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.6558    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7944    0.9392    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.5600   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.5903    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    1.1921    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9709    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.6425    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.7204    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.5798    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    2.1742   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.8436    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.6431    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.2731   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4663   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.0649   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -1.5732   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9435   -0.1778   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5622   -0.1709   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    2.1536   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6465    1.9222   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3266    2.3534   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075   -1.3059    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716    0.4957    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8161   -0.7517    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -2.5160   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -1.9542   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -2.5037    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.4146    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -1.0986    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.6078    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 15 16  1  6
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 24 25  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 17 37  1  0
  8 38  1  0
 38 39  2  0
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 48 49  1  0
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 46101  1  0
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 48103  1  1
 49104  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0,.0,.0,.0,.0,.0,]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoate	Generator
Nodulispate b	Generator
Nodulispic acid b	Generator

Chemical Formula

C₄₃H₅₅NO₅

Average Mass

665.9150 Da

Monoisotopic Mass

665.40802 Da

IUPAC Name

(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC2=C3N1C1=C(C[C@@H]4CC[C@@H]5[C@](C)(CC[C@H](O)[C@@]5(C)\C=C\C=C(/C)C(O)=O)[C@@]14C)C3=CC1=C2[C@@H](O)[C@H]2C1=CC(C)(C)OC2(C)C

InChI Identifier

InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)/b16-11+,23-12+/t24-,30+,31-,32-,34+,36+,41-,42-,43+/m0/s1

InChI Key

WCAKZBQMVHYHED-XWOVQGDBSA-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
Nodulisporium sp.	NPAtlas	12270179
Nodulisporium sp.MF5954	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
3-alkylindole
Indane
Indole
Indole or derivatives
Pyrrolizine
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Pyran
Fatty acyl
Unsaturated fatty acid
Fatty acid
Benzenoid
Pyrrole
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.06	ALOGPS
logP	7.23	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	197.42 m³·mol⁻¹	ChemAxon
Polarizability	80.29 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007931

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24686651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44331215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ondeyka JG, Dahl-Roshak AM, Tkacz JS, Zink DL, Zakson-Aiken M, Shoop WL, Goetz MA, Singh SB: Nodulisporic acid B, B1, and B2: a series of 1'-deoxy-nodulisporic acids from Nodulisporium sp. Bioorg Med Chem Lett. 2002 Oct 21;12(20):2941-4. doi: 10.1016/s0960-894x(02)00621-2. [PubMed:12270179 ]

Showing NP-Card for Nodulisporic acid B (NP0004342)

MOL for NP0004342 (Nodulisporic acid B)

3D MOL for NP0004342 (Nodulisporic acid B)

3D SDF for NP0004342 (Nodulisporic acid B)

3D-SDF for NP0004342 (Nodulisporic acid B)

PDB for NP0004342 (Nodulisporic acid B)

3D PDB for NP0004342 (Nodulisporic acid B)

SMILES for NP0004342 (Nodulisporic acid B)

INCHI for NP0004342 (Nodulisporic acid B)

Structure for NP0004342 (Nodulisporic acid B)

3D Structure for NP0004342 (Nodulisporic acid B)