NP-MRD: Showing NP-Card for Concentricol B (NP0028282)

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Record Information

Version

1.0

Created at

2021-06-19 20:13:02 UTC

Updated at

2021-06-29 23:54:57 UTC

NP-MRD ID

NP0028282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Concentricol B

Provided By

JEOL Database JEOL Logo

Description

Concentricol B is found in Daldinia concentrica. It was first documented in 2002 (Quang, D. N., et al.). Based on a literature review very few articles have been published on (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122133D          

 89 88  0  0  0  0            999 V2000
    1.0422   -3.6610    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9776    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.7003    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.7146    4.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780    0.1935    3.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0931    1.1088    3.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2904    1.9456    4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.3180    3.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.0708    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    3.0233    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.4281    0.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0667    0.4401    1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5796    0.0900   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.7454   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.5046   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.2792   -2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9232    1.5902   -2.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7517    2.4333   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    3.6855   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    4.5338   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    4.3327   -3.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0572    4.3198   -2.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506    4.6817   -2.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2963    5.7820   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.5379   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6324    2.9954   -4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.1355   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.4030   -2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012    1.3694   -2.8365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6494    0.2616   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.1173   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.0908   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0789   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.3520    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.8583   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.8275    2.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2757   -4.0043    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -4.0592    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -4.4928    4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.9961    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2981    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.2269    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.1150    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.8024    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.4506    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.6590    4.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.3169    5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.5050    4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.5963    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.6378    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    3.6977    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.2410    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.9555    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.8646    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.4899    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.1721   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.1457   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.5883   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    1.0878   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3278   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -0.2929   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    1.3420   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.1292   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.9252   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    5.5085   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0970   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    4.6981   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    3.8184   -4.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    5.3626   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    3.3611   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.0659   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    5.0569   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    6.5285   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.3431   -4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.8081   -5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4242   -5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    4.9727   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    1.8875   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.8447   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9064   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8500   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.5023   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.3240    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.6675   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    2.0443   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.6158    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -4.8068    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -3.3584    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.5037    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0  0  0  0
 13 15  2  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  2  0  0  0  0
  6  9  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 35  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  2  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
  9 11  1  0  0  0  0
  2 36  1  0  0  0  0
 18 19  2  0  0  0  0
 36 37  1  0  0  0  0
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M  END

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
    1.0422   -3.6610    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9776    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.7003    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.7146    4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.1935    3.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1088    3.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2904    1.9456    4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5352    2.0708    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    3.0233    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6434   -0.7454   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1632    4.3327   -3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2963    5.7820   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.5379   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8676   -0.2929   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    1.3420   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.1292   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.9252   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    5.5085   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0970   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    4.6981   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    3.8184   -4.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    5.3626   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    3.3611   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.0659   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    5.0569   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    6.5285   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.3431   -4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.8081   -5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4242   -5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    4.9727   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    1.8875   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.8447   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9064   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8500   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.5023   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.3240    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.6675   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    2.0443   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.6158    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -4.8068    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -3.3584    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.5037    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 13 15  2  0
 28 29  1  0
  3  4  1  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
  6  9  1  0
 31 33  1  0
 16 17  1  0
 33 35  1  0
  2  3  2  0
 33 34  2  0
 17 18  1  0
 31 32  1  0
  9 11  1  0
  2 36  1  0
 18 19  2  0
 36 37  1  0
  4  5  1  0
  2  1  1  0
 19 21  1  0
 13 14  1  0
 11 12  1  0
 19 20  1  0
 21 22  1  0
 25 26  1  0
  6  7  1  0
 22 23  1  0
  6  8  1  1
 12 13  1  0
  9 10  1  0
 23 25  1  0
 23 24  1  0
  5  6  1  0
 25 27  1  6
  3 41  1  0
  4 42  1  0
  4 43  1  0
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 22 70  1  0
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 23 72  1  1
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  1 38  1  0
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  7 48  1  0
  8 49  1  0
 10 51  1  0
 24 73  1  0
 27 77  1  0
M  END


  Mrv1652306192122133D          

 89 88  0  0  0  0            999 V2000
    1.0422   -3.6610    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9776    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.7003    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.7146    4.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780    0.1935    3.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0931    1.1088    3.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2904    1.9456    4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.3180    3.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.0708    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    3.0233    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.4281    0.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0667    0.4401    1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5796    0.0900   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.7454   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.5046   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.2792   -2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9232    1.5902   -2.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7517    2.4333   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    3.6855   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    4.5338   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    4.3327   -3.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0572    4.3198   -2.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506    4.6817   -2.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2963    5.7820   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.5379   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6324    2.9954   -4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.1355   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.4030   -2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012    1.3694   -2.8365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6494    0.2616   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.1173   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.0908   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0789   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.3520    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.8583   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.8275    2.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2757   -4.0043    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -4.0592    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -4.4928    4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.9961    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2981    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.2269    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.1150    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.8024    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.4506    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.6590    4.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.3169    5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.5050    4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.5963    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1423    3.6977    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4455    5.5085   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0970   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    4.6981   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9172    5.0569   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    6.5285   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.3431   -4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.8081   -5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4242   -5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    4.9727   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    1.8875   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.8447   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9064   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8500   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.5023   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.3240    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.6675   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    2.0443   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.6158    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -4.8068    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -3.3584    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.5037    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0  0  0  0
 13 15  2  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  2  0  0  0  0
  6  9  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 35  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  2  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
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 18 19  2  0  0  0  0
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  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  6  8  1  1  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 25 27  1  6  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  9 50  1  1  0  0  0
 11 52  1  0  0  0  0
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 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 15 59  1  0  0  0  0
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 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
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 21 68  1  0  0  0  0
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 22 70  1  0  0  0  0
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 28 78  1  0  0  0  0
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 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
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 35 86  1  0  0  0  0
 32 83  1  0  0  0  0
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 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 20 65  1  0  0  0  0
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 26 74  1  0  0  0  0
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  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
 10 51  1  0  0  0  0
 24 73  1  0  0  0  0
 27 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028282

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1

> <INCHI_KEY>
SJSJMAGSLBEBJS-QODJIQEDSA-N

> <FORMULA>
C30H52O7

> <MOLECULAR_WEIGHT>
524.739

> <EXACT_MASS>
524.371304014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.236878628010814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.207962833666668

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.425694776135263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7198806088196665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704276229413

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
152.65090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
    1.0422   -3.6610    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9776    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.7003    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.7146    4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.1935    3.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1088    3.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2904    1.9456    4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.3180    3.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.0708    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    3.0233    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.4281    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    0.4401    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.0900   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.7454   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.5046   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.2792   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    1.5902   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    2.4333   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    3.6855   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    4.5338   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    4.3327   -3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    4.3198   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    4.6817   -2.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2963    5.7820   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.5379   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6324    2.9954   -4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.1355   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.4030   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.3694   -2.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.2616   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.1173   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.0908   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0789   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.3520    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.8583   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.8275    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -4.0043    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -4.0592    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -4.4928    4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.9961    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2981    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.2269    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.1150    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.8024    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.4506    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.6590    4.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.3169    5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.5050    4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.5963    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.6378    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    3.6977    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.2410    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.9555    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.8646    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.4899    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.1721   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.1457   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.5883   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    1.0878   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3278   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -0.2929   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    1.3420   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.1292   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.9252   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    5.5085   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0970   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    4.6981   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    3.8184   -4.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    5.3626   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    3.3611   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.0659   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    5.0569   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    6.5285   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.3431   -4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.8081   -5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4242   -5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    4.9727   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    1.8875   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.8447   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9064   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8500   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.5023   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.3240    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.6675   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    2.0443   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.6158    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -4.8068    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -3.3584    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.5037    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 13 15  2  0
 28 29  1  0
  3  4  1  0
 29 30  1  0
 15 16  1  0
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  6  9  1  0
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  2  3  2  0
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  9 11  1  0
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 27 77  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.042  -3.661   3.293  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.381  -2.978   3.235  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.611  -1.700   3.602  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.618  -0.715   4.151  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.078   0.194   3.038  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.093   1.109   3.473  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290   1.946   4.705  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.221   0.318   3.878  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.535   2.071   2.323  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.508   3.023   2.067  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.901   1.428   0.973  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.067   0.440   1.020  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.580   0.090  -0.368  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.643  -0.745  -1.200  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.802   0.505  -0.759  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.487   0.279  -2.083  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.923   1.590  -2.759  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.752   2.433  -3.191  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.432   3.686  -2.805  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.237   4.534  -1.858  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.163   4.333  -3.334  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.057   4.320  -2.273  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.351   4.682  -2.765  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.296   5.782  -3.686  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.206   3.538  -3.397  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.632   2.995  -4.710  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.476   4.136  -3.730  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.465   2.403  -2.381  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.501   1.369  -2.837  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.649   0.262  -1.828  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.637   0.117  -0.921  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.758   1.091  -0.699  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.695  -1.079  -0.036  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.633  -1.352   0.696  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.602  -1.858  -0.115  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.500  -3.828   2.698  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.276  -4.004   1.301  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.774  -4.059   2.309  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.075  -4.493   4.004  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.230  -2.996   3.596  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.618  -1.298   3.481  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.804  -1.227   4.673  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.131  -0.115   4.912  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.902   0.802   2.644  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.737  -0.451   2.217  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.505   2.659   4.951  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.407   1.317   5.595  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.218   2.505   4.549  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.089  -0.596   3.575  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.410   2.638   2.669  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.142   3.698   1.469  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.152   2.241   0.279  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.013   0.956   0.534  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.876   0.865   1.627  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.763  -0.490   1.512  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.115  -1.172  -2.088  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.791  -0.146  -1.531  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.264  -1.588  -0.612  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.396   1.088  -0.055  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.381  -0.328  -1.897  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.868  -0.293  -2.780  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.504   1.342  -3.656  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.605   2.129  -2.096  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.086   1.925  -3.889  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.446   5.508  -2.312  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.201   4.097  -1.592  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.682   4.698  -0.929  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.840   3.818  -4.242  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.382   5.363  -3.642  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.037   3.361  -1.747  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.333   5.066  -1.515  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.917   5.057  -1.901  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.120   6.529  -3.219  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.229   2.343  -4.538  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.331   3.808  -5.380  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.385   2.424  -5.265  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.248   4.973  -4.184  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.525   1.888  -2.152  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.823   2.845  -1.440  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.189   0.906  -3.780  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.462   1.850  -3.043  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.875  -0.502  -1.895  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.856   1.324   0.367  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.705   0.668  -1.050  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.604   2.044  -1.211  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.780  -2.616   0.500  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.517  -4.807   3.187  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.480  -3.358   2.835  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.050  -4.504   0.979  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   36    1                                                  
CONECT    3    4    2   41                                                  
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    9    7    8    5                                             
CONECT    7    6   46   47   48                                             
CONECT    8    6   49                                                       
CONECT    9    6   11   10   50                                             
CONECT   10    9   51                                                       
CONECT   11    9   12   52   53                                             
CONECT   12   11   13   54   55                                             
CONECT   13   15   14   12                                                  
CONECT   14   13   56   57   58                                             
CONECT   15   13   16   59                                                  
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   64                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   65   66   67                                             
CONECT   21   19   22   68   69                                             
CONECT   22   21   23   70   71                                             
CONECT   23   22   25   24   72                                             
CONECT   24   23   73                                                       
CONECT   25   28   26   23   27                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   77                                                       
CONECT   28   25   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   31   82                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   83   84   85                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   86                                                       
CONECT   36    2   37   87   88                                             
CONECT   37   36   89                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  176    0
END

RDKit          3D

89 88  0  0  0  0  0  0  0  0999 V2000
    1.0422   -3.6610    3.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9776    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.7003    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.7146    4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.1935    3.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1088    3.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2904    1.9456    4.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.3180    3.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.0708    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    3.0233    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.4281    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    0.4401    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.0900   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.7454   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    0.5046   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.2792   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    1.5902   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    2.4333   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    3.6855   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    4.5338   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    4.3327   -3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    4.3198   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    4.6817   -2.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2963    5.7820   -3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.5379   -3.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6324    2.9954   -4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.1355   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.4030   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.3694   -2.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.2616   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.1173   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.0908   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0789   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.3520    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.8583   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.8275    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -4.0043    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -4.0592    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -4.4928    4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.9961    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2981    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.2269    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.1150    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.8024    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.4506    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.6590    4.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.3169    5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.5050    4.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.5963    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.6378    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    3.6977    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0127    0.9555    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.8646    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.4899    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.1721   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.1457   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.5883   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    1.0878   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3278   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -0.2929   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    1.3420   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.1292   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.9252   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    5.5085   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    4.0970   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    4.6981   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    3.8184   -4.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    5.3626   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    3.3611   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.0659   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    5.0569   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    6.5285   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.3431   -4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.8081   -5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4242   -5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    4.9727   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    1.8875   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.8447   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.9064   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8500   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.5023   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.3240    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.6675   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    2.0443   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -2.6158    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -4.8068    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -3.3584    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.5037    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
 13 15  2  0
 28 29  1  0
  3  4  1  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
  6  9  1  0
 31 33  1  0
 16 17  1  0
 33 35  1  0
  2  3  2  0
 33 34  2  0
 17 18  1  0
 31 32  1  0
  9 11  1  0
  2 36  1  0
 18 19  2  0
 36 37  1  0
  4  5  1  0
  2  1  1  0
 19 21  1  0
 13 14  1  0
 11 12  1  0
 19 20  1  0
 21 22  1  0
 25 26  1  0
  6  7  1  0
 22 23  1  0
  6  8  1  1
 12 13  1  0
  9 10  1  0
 23 25  1  0
 23 24  1  0
  5  6  1  0
 25 27  1  6
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 50  1  1
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 11 53  1  0
 12 54  1  0
 12 55  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  1
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 35 86  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 51  1  0
 24 73  1  0
 27 77  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoate	Generator

Chemical Formula

C₃₀H₅₂O₇

Average Mass

524.7390 Da

Monoisotopic Mass

524.37130 Da

IUPAC Name

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

Traditional Name

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1

InChI Key

SJSJMAGSLBEBJS-QODJIQEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daldinia concentrica	JEOL database	Quang, D. N., et al, Phytochemistry 61, 345 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.44	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	152.65 m³·mol⁻¹	ChemAxon
Polarizability	61.24 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101206529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quang, D. N., et al. (2002). Quang, D. N., et al, Phytochemistry 61, 345 (2002). Phytochem..

Showing NP-Card for Concentricol B (NP0028282)

MOL for NP0028282 (Concentricol B)

3D MOL for NP0028282 (Concentricol B)

3D SDF for NP0028282 (Concentricol B)

3D-SDF for NP0028282 (Concentricol B)

PDB for NP0028282 (Concentricol B)

3D PDB for NP0028282 (Concentricol B)

SMILES for NP0028282 (Concentricol B)

INCHI for NP0028282 (Concentricol B)

Structure for NP0028282 (Concentricol B)

3D Structure for NP0028282 (Concentricol B)