NP-MRD: Showing NP-Card for Roimatacene (NP0010071)

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Record Information

Version

2.0

Created at

2021-01-05 19:42:38 UTC

Updated at

2021-07-15 17:05:04 UTC

NP-MRD ID

NP0010071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roimatacene

Provided By

NPAtlas

Description

(2E,6E,8E,10E,12E,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Roimatacene is found in Cystobacter ferrugineus. Roimatacene was first documented in 2011 (PMID: 21618624). Based on a literature review very few articles have been published on (2E,6E,8E,10E,12E,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121303D          

 81 80  0  0  0  0            999 V2000
  -12.5638   -2.8897    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0938   -1.5718    1.5317 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5912   -1.6762    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -0.7060    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   -0.7017    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.3456    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.3028    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.3192   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.3818   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.1840   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0376   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.1925   -0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8830    2.9697    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6649    3.8077    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.2569    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046    2.2366    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.8839    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.5968    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.7338   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.3977    0.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7328    1.1688    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3568   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3854   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.4854   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -0.7716   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.2349   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.8667   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.7512   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -3.8611   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -3.6122   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.9669    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8088   -2.7291    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289   -1.7097    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595   -0.5095    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -0.5203    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373    0.5514    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.8905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2270   -3.7299    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0533   -2.9874   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4225   -1.5371    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3659   -0.7214    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0195   -2.4628    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4820    0.1362    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852   -1.4810    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    1.1298   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -0.4648    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2927    2.0227   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    3.2433   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.7571   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.8289   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.7474   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    2.9736   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.7753   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    3.8293   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    4.1870    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.7219    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2021    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8355    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.2616    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.4846    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6640   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.2114    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.4963    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.0137    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.3004   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.5056   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.3187   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3666   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2170   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.6411   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    1.0648   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -1.8913   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -2.9257   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -4.7947   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -3.1184   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -4.8856    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -4.0351    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351   -2.6858    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -1.7012   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    0.7636   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 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  3  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  1  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  6  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 37 81  1  0  0  0  0
M  END

     RDKit          3D

 81 80  0  0  0  0  0  0  0  0999 V2000
  -12.5638   -2.8897    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0938   -1.5718    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5912   -1.6762    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -0.7060    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   -0.7017    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.3456    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.3028    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.3192   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.3818   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.1840   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0376   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.1925   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    2.9697    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6649    3.8077    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.2569    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046    2.2366    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.8839    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.5968    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.7338   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.3977    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.1688    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3568   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3854   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.4854   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -0.7716   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.2349   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.8667   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.7512   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -3.8611   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -3.6122   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.9669    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088   -2.7291    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289   -1.7097    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595   -0.5095    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -0.5203    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373    0.5514    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.8905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2270   -3.7299    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0533   -2.9874   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4820    0.1362    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1331    3.2433   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4252    4.1870    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.7219    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2021    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8355    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.2616    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.4846    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6640   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.2114    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.4963    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.0137    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.3004   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.5056   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.3187   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3666   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2170   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.6411   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    1.0648   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -1.8913   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -2.9257   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -4.7947   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -3.1184   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -4.8856    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -4.0351    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351   -2.6858    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -1.7012   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    0.7636   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  1
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  6
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 37 81  1  0
M  END


  Mrv1652307012121303D          

 81 80  0  0  0  0            999 V2000
  -12.5638   -2.8897    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0938   -1.5718    1.5317 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5912   -1.6762    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -0.7060    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   -0.7017    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.3456    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.3028    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.3192   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.3818   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.1840   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0376   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.1925   -0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8830    2.9697    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6649    3.8077    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.2569    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046    2.2366    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.8839    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.5968    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.7338   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.3977    0.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7328    1.1688    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3568   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3854   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.4854   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -0.7716   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.2349   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.8667   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.7512   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -3.8611   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -3.6122   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.9669    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8088   -2.7291    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289   -1.7097    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595   -0.5095    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -0.5203    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373    0.5514    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.8905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2270   -3.7299    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0533   -2.9874   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4225   -1.5371    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3659   -0.7214    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0195   -2.4628    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4820    0.1362    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852   -1.4810    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    1.1298   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -0.4648    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2927    2.0227   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    3.2433   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.7571   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.8289   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.7474   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    2.9736   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.7753   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    3.8293   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    4.1870    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.7219    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2021    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8355    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.2616    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.4846    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6640   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.2114    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.4963    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.0137    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.3004   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.5056   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.3187   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3666   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2170   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.6411   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    1.0648   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -1.8913   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -2.9257   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -4.7947   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -3.1184   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -4.8856    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -4.0351    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351   -2.6858    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -1.7012   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    0.7636   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 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  3  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  1  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  6  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 37 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010071

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/c1-5-6-7-8-12-16-24(3)26(32)22-28(34)30(4,37)27(33)18-13-10-9-11-15-23(2)20-21-25(31)17-14-19-29(35)36/h6-16,19-21,25-28,31-34,37H,5,17-18,22H2,1-4H3,(H,35,36)/b7-6+,11-9+,12-8+,13-10+,19-14+,21-20?,23-15+,24-16+/t25-,26+,27+,28+,30-/m0/s1

> <INCHI_KEY>
QDCPCPBYFNXINO-RQFZCCHVSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.675

> <EXACT_MASS>
516.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.05359652969864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,8E,10E,12E,15R,16S,19R,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.3075673163333317

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.968471869210795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.798382368106572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5951693233696216

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
157.18620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,8E,10E,12E,15R,16S,19R,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 80  0  0  0  0  0  0  0  0999 V2000
  -12.5638   -2.8897    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0938   -1.5718    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5912   -1.6762    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -0.7060    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   -0.7017    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.3456    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.3028    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.3192   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.3818   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.1840   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0376   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.1925   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    2.9697    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6649    3.8077    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.2569    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046    2.2366    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.8839    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.5968    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.7338   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.3977    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.1688    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3568   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3854   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.4854   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -0.7716   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.2349   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.8667   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.7512   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -3.8611   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -3.6122   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.9669    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088   -2.7291    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289   -1.7097    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595   -0.5095    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -0.5203    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373    0.5514    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.8905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2270   -3.7299    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0533   -2.9874   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4225   -1.5371    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3659   -0.7214    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0195   -2.4628    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4820    0.1362    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852   -1.4810    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    1.1298   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -0.4648    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2927    2.0227   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    3.2433   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.7571   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.8289   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.7474   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    2.9736   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.7753   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    3.8293   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    4.1870    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.7219    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2021    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8355    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.2616    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.4846    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6640   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.2114    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.4963    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.0137    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.3004   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.5056   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.3187   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3666   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2170   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.6411   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    1.0648   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -1.8913   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -2.9257   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -4.7947   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -3.1184   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -4.8856    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -4.0351    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351   -2.6858    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -1.7012   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    0.7636   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  1
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  6
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 37 81  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     -12.564  -2.890   0.878  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.094  -1.572   1.532  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.591  -1.676   1.522  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.921  -0.706   0.929  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.495  -0.702   0.851  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.932   0.346   0.228  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.440   0.303   0.154  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.803   1.319  -0.497  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.689   2.382  -1.042  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.391   1.184  -0.771  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.004  -0.038  -0.152  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.379   2.192  -0.706  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.883   2.970   0.402  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.665   3.808   1.131  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.772   2.257   1.158  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.705   2.237   2.575  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.863   0.884   0.607  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.377   2.597   0.470  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.554   2.734  -0.899  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.472   1.398   0.697  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.733   1.169   0.124  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.777   1.357  -0.570  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.878   0.385  -0.632  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.958   0.485  -1.379  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.901  -0.597  -1.226  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.049  -0.772  -1.953  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.291   0.235  -2.977  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.886  -1.867  -1.583  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.582  -2.751  -1.302  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.416  -3.861  -0.914  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.703  -3.612  -1.318  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.334  -3.967   0.629  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.809  -2.729   1.272  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.329  -1.710   0.661  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.759  -0.509   1.409  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.572  -0.520   2.690  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.337   0.551   0.784  0.00  0.00           O+0
HETATM   38  H   UNK     0     -13.671  -2.890   0.843  0.00  0.00           H+0
HETATM   39  H   UNK     0     -12.227  -3.730   1.547  0.00  0.00           H+0
HETATM   40  H   UNK     0     -12.053  -2.987  -0.083  0.00  0.00           H+0
HETATM   41  H   UNK     0     -12.422  -1.537   2.572  0.00  0.00           H+0
HETATM   42  H   UNK     0     -12.366  -0.721   0.923  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.020  -2.463   1.963  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.482   0.136   0.485  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.885  -1.481   1.252  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.483   1.130  -0.137  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.915  -0.465   0.624  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.293   2.023  -1.933  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.133   3.243  -1.431  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.342   2.757  -0.183  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.376   0.829  -1.904  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.426  -0.747  -0.653  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.668   2.974  -1.537  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.426   1.775  -1.252  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.226   3.829  -0.176  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.425   4.187   0.667  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.755   2.722   3.027  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.702   1.202   3.060  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.505   2.836   3.120  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.815   0.262   1.389  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.035   3.485   0.923  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.458   3.664  -1.143  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.528   1.211   1.851  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.193   0.496   0.366  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.037  -0.014   0.613  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.812   2.300  -1.111  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.844  -0.506  -0.005  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.040   1.319  -2.013  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.848  -1.367  -0.442  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.831  -0.217  -3.877  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.319   0.641  -3.384  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.856   1.065  -2.512  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.506  -1.891  -2.866  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.752  -2.926  -0.132  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.030  -4.795  -1.402  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.789  -3.118  -2.154  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.813  -4.886   0.989  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.235  -4.035   0.875  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.735  -2.686   2.347  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.489  -1.701  -0.395  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.174   0.764  -0.203  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   43                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   48   49   50                                             
CONECT   10    8   11   12   51                                             
CONECT   11   10   52                                                       
CONECT   12   10   13   53   54                                             
CONECT   13   12   14   15   55                                             
CONECT   14   13   56                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   60                                                       
CONECT   18   15   19   20   61                                             
CONECT   19   18   62                                                       
CONECT   20   18   21   63   64                                             
CONECT   21   20   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   70   71   72                                             
CONECT   28   26   29   73                                                  
CONECT   29   28   30   74                                                  
CONECT   30   29   31   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   30   33   77   78                                             
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   81                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   37                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  160    0
END

RDKit          3D

81 80  0  0  0  0  0  0  0  0999 V2000
  -12.5638   -2.8897    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0938   -1.5718    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5912   -1.6762    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -0.7060    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4945   -0.7017    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.3456    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.3028    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.3192   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.3818   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.1840   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0042   -0.0376   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.1925   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    2.9697    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6649    3.8077    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    2.2569    1.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046    2.2366    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.8839    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.5968    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.7338   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.3977    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.1688    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3568   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3854   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.4854   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -0.7716   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    0.2349   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.8667   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.7512   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156   -3.8611   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -3.6122   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.9669    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088   -2.7291    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289   -1.7097    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595   -0.5095    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   -0.5203    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373    0.5514    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6713   -2.8905    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4829    1.1298   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147   -0.4648    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2927    2.0227   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    3.2433   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.7571   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.8289   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.7474   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    2.9736   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.7753   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    3.8293   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    4.1870    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.7219    3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2021    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.8355    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.2616    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.4846    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6640   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    1.2114    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.4963    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.0137    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    2.3004   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.5056   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    1.3187   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3666   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2170   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    0.6411   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555    1.0648   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -1.8913   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -2.9257   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   -4.7947   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -3.1184   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -4.8856    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -4.0351    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351   -2.6858    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -1.7012   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    0.7636   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6E,8E,10E,12E,20E,22E,24E)-5,15,16,17,19-Pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoate	Generator

Chemical Formula

C₃₀H₄₄O₇

Average Mass

516.6750 Da

Monoisotopic Mass

516.30870 Da

IUPAC Name

(2E,5S,8E,10E,12E,15R,16S,19R,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

Traditional Name

(2E,5S,8E,10E,12E,15R,16S,19R,20E,22E,24E)-5,15,16,17,19-pentahydroxy-8,16,20-trimethylheptacosa-2,6,8,10,12,20,22,24-octaenoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C\C=C\C=C(/C)C(O)CC(O)C(C)(O)C(O)C\C=C\C=C\C=C(/C)\C=C\C(O)C\C=C\C(O)=O

InChI Identifier

InChI=1S/C30H44O7/c1-5-6-7-8-12-16-24(3)26(32)22-28(34)30(4,37)27(33)18-13-10-9-11-15-23(2)20-21-25(31)17-14-19-29(35)36/h6-16,19-21,25-28,31-34,37H,5,17-18,22H2,1-4H3,(H,35,36)/b7-6+,11-9+,12-8+,13-10+,19-14+,21-20+,23-15+,24-16+

InChI Key

QDCPCPBYFNXINO-RQFZCCHVSA-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
Cystobacter ferrugineus	NPAtlas	21618624

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.79	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-1.6	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	17	ChemAxon
Refractivity	157.19 m³·mol⁻¹	ChemAxon
Polarizability	62.05 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

NPAtlas ID

NPA014832

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zander W, Gerth K, Mohr KI, Kessler W, Jansen R, Muller R: Roimatacene: an antibiotic against Gram-negative bacteria isolated from Cystobacter ferrugineus Cb G35 (Myxobacteria). Chemistry. 2011 Jul 4;17(28):7875-81. doi: 10.1002/chem.201003677. Epub 2011 May 26. [PubMed:21618624 ]

Showing NP-Card for Roimatacene (NP0010071)

MOL for NP0010071 (Roimatacene)

3D MOL for NP0010071 (Roimatacene)

3D SDF for NP0010071 (Roimatacene)

3D-SDF for NP0010071 (Roimatacene)

PDB for NP0010071 (Roimatacene)

3D PDB for NP0010071 (Roimatacene)

SMILES for NP0010071 (Roimatacene)

INCHI for NP0010071 (Roimatacene)

Structure for NP0010071 (Roimatacene)

3D Structure for NP0010071 (Roimatacene)