NP-MRD: Showing NP-Card for pseudoferic acid C (NP0041292)

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Record Information

Version

2.0

Created at

2021-06-20 23:14:27 UTC

Updated at

2021-06-30 00:15:43 UTC

NP-MRD ID

NP0041292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudoferic acid C

Provided By

JEOL Database JEOL Logo

Description

Pseudoferic acid C, also known as pseudoferate C, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. pseudoferic acid C is found in Pseudolarix kaempferi. pseudoferic acid C was first documented in 2012 (Wu, X.-D., et al.). Based on a literature review very few articles have been published on Pseudoferic acid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

 75 79  0  0  0  0            999 V2000
   -1.2859    1.2108    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4920    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.9152    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.5041    2.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760    2.1748    1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3483    1.2367    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1062    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8023    1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4048   -2.2517    1.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5138   -3.1363    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5347   -2.3570   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071   -2.1811    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.0325   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4183   -1.8327   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5437   -2.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.0055   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -1.1340   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.8885   -3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.0475   -3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.1281   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.5917   -4.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.7274   -5.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.6027   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.7254   -3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.8912   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -4.0504   -1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3105   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5188   -5.1829   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1149    2.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -0.5703    3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.3023    1.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2507    1.2771    2.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5550    1.2717    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5885    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1529    1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2460    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9359    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.9490    5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.9180    4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.2252    5.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.1849    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7257    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.9300    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.7150   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9344    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2401    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.7693    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.8981    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7034   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -3.1505    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.5683    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.7138   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.3700   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.8828   -3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0827   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.2091   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1436   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5827   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7236   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4835   -5.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -1.3319   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -4.9378   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -3.8482   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -4.9138   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -6.1067   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -5.4716   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.6582   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.1100    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4424    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9187    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.6215    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.6726    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.0029    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2997    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.0554    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1  0  0  0
  4 29  1  0  0  0  0
  7  8  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9  8  1  0  0  0  0
  8 45  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
  7 16  1  0  0  0  0
 27 28  1  0  0  0  0
  4  2  1  0  0  0  0
 16 17  1  6  0  0  0
 29 31  1  0  0  0  0
  4 41  1  1  0  0  0
 31 32  1  0  0  0  0
 13 53  1  6  0  0  0
  3  2  1  0  0  0  0
 32 33  1  0  0  0  0
  7  6  2  0  0  0  0
 33 35  1  0  0  0  0
  8 29  1  0  0  0  0
 33 34  2  0  0  0  0
 25 18  2  0  0  0  0
  2  1  2  3  0  0  0
 11 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  2  0  0  0  0
 13 11  1  0  0  0  0
 20 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 54  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 35 75  1  0  0  0  0
 23 61  1  0  0  0  0
 22 60  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -1.2859    1.2108    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4920    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.9152    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.5041    2.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760    2.1748    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.2367    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1062    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8023    1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4048   -2.2517    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -3.1363    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.3570   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071   -2.1811    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.0325   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4183   -1.8327   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5437   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.0055   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -1.1340   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.8885   -3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.0475   -3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.1281   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.5917   -4.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.7274   -5.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.6027   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.7254   -3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.8912   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -4.0504   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3105   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5188   -5.1829   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1149    2.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -0.5703    3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.3023    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.2771    2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.2717    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5885    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1529    1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2460    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9359    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.9490    5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.9180    4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.2252    5.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.1849    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7257    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.9300    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.7150   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4123   -2.2401    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7622   -0.1436   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5827   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7236   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4835   -5.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -1.3319   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6618   -3.8482   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -4.9138   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -6.1067   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -5.4716   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.6582   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.1100    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4424    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9187    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.6215    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.6726    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.0029    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2997    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.0554    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1
  4 29  1  0
  7  8  1  0
 13 27  1  0
 14 18  1  0
 25 26  1  0
 26 27  1  0
  9  8  1  0
  8 45  1  1
  9 10  1  0
 11 12  1  1
  7 16  1  0
 27 28  1  0
  4  2  1  0
 16 17  1  6
 29 31  1  0
  4 41  1  1
 31 32  1  0
 13 53  1  6
  3  2  1  0
 32 33  1  0
  7  6  2  0
 33 35  1  0
  8 29  1  0
 33 34  2  0
 25 18  2  0
  2  1  2  3
 11 16  1  0
  4  5  1  0
  5  6  1  0
 11 10  1  0
 18 19  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 16 15  1  0
 19 20  1  0
 15 14  1  0
 20 21  2  0
 13 11  1  0
 20 22  1  0
 13 14  1  0
 14 54  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  1 36  1  0
  1 37  1  0
 15 55  1  0
 15 56  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  1
 12 50  1  0
 12 51  1  0
 12 52  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 35 75  1  0
 23 61  1  0
 22 60  1  0
M  END


  Mrv1652306212101143D          

 75 79  0  0  0  0            999 V2000
   -1.2859    1.2108    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4920    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.9152    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.5041    2.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760    2.1748    1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3483    1.2367    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1062    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8023    1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4048   -2.2517    1.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5138   -3.1363    0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5347   -2.3570   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071   -2.1811    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.0325   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4183   -1.8327   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5437   -2.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.0055   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -1.1340   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.8885   -3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.0475   -3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.1281   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.5917   -4.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.7274   -5.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.6027   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.7254   -3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.8912   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -4.0504   -1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3105   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5188   -5.1829   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1149    2.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -0.5703    3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.3023    1.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2507    1.2771    2.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5550    1.2717    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5885    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1529    1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2460    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9359    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.9490    5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.9180    4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.2252    5.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.1849    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7257    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.9300    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.7150   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9344    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2401    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.7693    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.8981    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7034   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -3.1505    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.5683    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.7138   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.3700   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.8828   -3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0827   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.2091   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1436   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5827   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7236   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4835   -5.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -1.3319   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -4.9378   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -3.8482   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -4.9138   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -6.1067   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -5.4716   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.6582   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.1100    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4424    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9187    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.6215    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.6726    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.0029    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2997    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.0554    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1  0  0  0
  4 29  1  0  0  0  0
  7  8  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9  8  1  0  0  0  0
  8 45  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
  7 16  1  0  0  0  0
 27 28  1  0  0  0  0
  4  2  1  0  0  0  0
 16 17  1  6  0  0  0
 29 31  1  0  0  0  0
  4 41  1  1  0  0  0
 31 32  1  0  0  0  0
 13 53  1  6  0  0  0
  3  2  1  0  0  0  0
 32 33  1  0  0  0  0
  7  6  2  0  0  0  0
 33 35  1  0  0  0  0
  8 29  1  0  0  0  0
 33 34  2  0  0  0  0
 25 18  2  0  0  0  0
  2  1  2  3  0  0  0
 11 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  2  0  0  0  0
 13 11  1  0  0  0  0
 20 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 54  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 35 75  1  0  0  0  0
 23 61  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])OC2=C1[C@@]1([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O5/c1-16(2)20-7-8-22-21(28(20,4)11-10-24(31)32)9-12-29(5)26-17(3)13-23-25(18(26)14-30(22,29)6)19(15-35-23)27(33)34/h8,15,17-18,20-21,26H,1,7,9-14H2,2-6H3,(H,31,32)(H,33,34)/t17-,18-,20+,21-,26+,28+,29-,30+/m1/s1

> <INCHI_KEY>
XEVDYOAZVPAGTF-CURCVOTGSA-N

> <FORMULA>
C30H40O5

> <MOLECULAR_WEIGHT>
480.645

> <EXACT_MASS>
480.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.736236782479615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,10S,12R,16S,17S,18S)-17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-(prop-1-en-2-yl)-6-oxapentacyclo[10.8.0.0^{2,10}.0^{5,9}.0^{13,18}]icosa-5(9),7,13-triene-8-carboxylic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.849658991999998

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.912254403447421

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1651922142161855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9309558252422945

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
135.9469

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,10S,12R,16S,17S,18S)-17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-(prop-1-en-2-yl)-6-oxapentacyclo[10.8.0.0^{2,10}.0^{5,9}.0^{13,18}]icosa-5(9),7,13-triene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -1.2859    1.2108    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4920    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.9152    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.5041    2.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760    2.1748    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.2367    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1062    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8023    1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4048   -2.2517    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -3.1363    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.3570   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071   -2.1811    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.0325   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4183   -1.8327   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5437   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.0055   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -1.1340   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.8885   -3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.0475   -3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.1281   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.5917   -4.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.7274   -5.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.6027   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.7254   -3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.8912   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -4.0504   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3105   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5188   -5.1829   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1149    2.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -0.5703    3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.3023    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.2771    2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.2717    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5885    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1529    1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2460    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9359    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.9490    5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.9180    4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.2252    5.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.1849    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7257    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.9300    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.7150   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9344    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2401    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.7693    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.8981    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7034   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -3.1505    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.5683    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.7138   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.3700   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.8828   -3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0827   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.2091   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1436   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5827   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7236   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4835   -5.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -1.3319   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -4.9378   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -3.8482   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -4.9138   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -6.1067   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -5.4716   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.6582   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.1100    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4424    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9187    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.6215    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.6726    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.0029    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2997    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.0554    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1
  4 29  1  0
  7  8  1  0
 13 27  1  0
 14 18  1  0
 25 26  1  0
 26 27  1  0
  9  8  1  0
  8 45  1  1
  9 10  1  0
 11 12  1  1
  7 16  1  0
 27 28  1  0
  4  2  1  0
 16 17  1  6
 29 31  1  0
  4 41  1  1
 31 32  1  0
 13 53  1  6
  3  2  1  0
 32 33  1  0
  7  6  2  0
 33 35  1  0
  8 29  1  0
 33 34  2  0
 25 18  2  0
  2  1  2  3
 11 16  1  0
  4  5  1  0
  5  6  1  0
 11 10  1  0
 18 19  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 16 15  1  0
 19 20  1  0
 15 14  1  0
 20 21  2  0
 13 11  1  0
 20 22  1  0
 13 14  1  0
 14 54  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
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 31 72  1  0
 32 73  1  0
 32 74  1  0
  3 38  1  0
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 15 55  1  0
 15 56  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  1
 12 50  1  0
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 28 65  1  0
 28 66  1  0
 28 67  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 35 75  1  0
 23 61  1  0
 22 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.286   1.211   3.218  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.011   1.492   3.543  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.317   1.915   4.954  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.164   1.504   2.542  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.776   2.175   1.198  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.348   1.237   0.105  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.413  -0.106   0.183  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.905  -0.802   1.462  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.405  -2.252   1.218  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.514  -3.136   0.312  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.535  -2.357  -0.509  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.807  -2.181   0.371  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.921  -3.033  -1.867  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.418  -1.833  -2.766  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.998  -0.544  -2.007  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.081  -1.006  -1.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412  -1.134  -1.812  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.878  -1.889  -3.070  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.711  -1.048  -3.871  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.363   0.128  -4.634  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.239   0.592  -4.760  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.407   0.727  -5.250  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.976  -1.603  -3.784  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.972  -2.725  -3.019  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.696  -2.891  -2.606  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.349  -4.050  -1.762  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.824  -4.311  -1.828  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.519  -5.183  -3.062  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.888   0.115   2.296  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.218  -0.570   3.643  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.240   0.302   1.514  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.251   1.277   2.131  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.555   1.272   1.376  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.858   0.589   0.414  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.435   2.153   1.893  0.00  0.00           O+0
HETATM   36  H   UNK     0      -2.083   1.246   3.955  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.581   0.936   2.211  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.573   1.949   5.592  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.757   2.918   4.956  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.024   1.225   5.420  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.894   2.185   3.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.648   2.726   0.820  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.005   2.930   1.350  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.026   1.715  -0.817  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.026  -0.934   2.101  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.412  -2.240   0.792  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.510  -2.769   2.180  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.021  -3.898   0.930  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.176  -3.703  -0.355  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.157  -3.151   0.742  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.652  -1.568   1.258  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.635  -1.714  -0.166  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.027  -3.370  -2.308  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.879  -1.883  -3.722  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.850  -0.083  -1.491  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.615   0.209  -2.706  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.762  -0.144  -2.132  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.227  -1.583  -1.241  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.307  -1.724  -2.728  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.987   1.484  -5.708  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.934  -1.332  -4.205  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.909  -4.938  -2.081  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.662  -3.848  -0.734  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.545  -4.914  -0.954  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.107  -6.107  -3.041  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.462  -5.472  -3.081  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.743  -4.658  -3.996  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.743   0.110   4.321  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.866  -1.442   3.503  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.313  -0.919   4.153  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.051   0.622   0.482  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.736  -0.673   1.424  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.470   1.003   3.167  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.863   2.300   2.099  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.227   2.055   1.324  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   38   39   40                                             
CONECT    4   29    2   41    5                                             
CONECT    5    4    6   42   43                                             
CONECT    6    7    5   44                                                  
CONECT    7    8   16    6                                                  
CONECT    8    7    9   45   29                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   12   16   10   13                                             
CONECT   12   11   50   51   52                                             
CONECT   13   27   53   11   14                                             
CONECT   14   18   15   13   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16    7   17   11   15                                             
CONECT   17   16   57   58   59                                             
CONECT   18   14   25   19                                                  
CONECT   19   18   23   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   60                                                       
CONECT   23   19   24   61                                                  
CONECT   24   23   25                                                       
CONECT   25   26   18   24                                                  
CONECT   26   25   27   62   63                                             
CONECT   27   13   26   28   64                                             
CONECT   28   27   65   66   67                                             
CONECT   29   30    4   31    8                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   32   71   72                                             
CONECT   32   31   33   73   74                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
   -1.2859    1.2108    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4920    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.9152    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.5041    2.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760    2.1748    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.2367    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1062    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.8023    1.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4048   -2.2517    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -3.1363    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.3570   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071   -2.1811    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.0325   -1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4183   -1.8327   -2.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5437   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.0055   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -1.1340   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.8885   -3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.0475   -3.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.1281   -4.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.5917   -4.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.7274   -5.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.6027   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.7254   -3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -2.8912   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -4.0504   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3105   -1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5188   -5.1829   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1149    2.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2179   -0.5703    3.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.3023    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.2771    2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.2717    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5885    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1529    1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2460    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9359    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.9490    5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.9180    4.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.2252    5.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    2.1849    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7257    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.9300    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.7150   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9344    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2401    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.7693    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.8981    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7034   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -3.1505    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.5683    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.7138   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.3700   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.8828   -3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0827   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.2091   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1436   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5827   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.7236   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4835   -5.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -1.3319   -4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -4.9378   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -3.8482   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -4.9138   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -6.1067   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -5.4716   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.6582   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.1100    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4424    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9187    4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.6215    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.6726    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    1.0029    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2997    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.0554    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  1
  4 29  1  0
  7  8  1  0
 13 27  1  0
 14 18  1  0
 25 26  1  0
 26 27  1  0
  9  8  1  0
  8 45  1  1
  9 10  1  0
 11 12  1  1
  7 16  1  0
 27 28  1  0
  4  2  1  0
 16 17  1  6
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  4 41  1  1
 31 32  1  0
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  3  2  1  0
 32 33  1  0
  7  6  2  0
 33 35  1  0
  8 29  1  0
 33 34  2  0
 25 18  2  0
  2  1  2  3
 11 16  1  0
  4  5  1  0
  5  6  1  0
 11 10  1  0
 18 19  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 16 15  1  0
 19 20  1  0
 15 14  1  0
 20 21  2  0
 13 11  1  0
 20 22  1  0
 13 14  1  0
 14 54  1  6
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  1 36  1  0
  1 37  1  0
 15 55  1  0
 15 56  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  1
 12 50  1  0
 12 51  1  0
 12 52  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 35 75  1  0
 23 61  1  0
 22 60  1  0
M  END

View in JSmol

Synonyms

Value	Source
Pseudoferate C	Generator

Chemical Formula

C₃₀H₄₀O₅

Average Mass

480.6450 Da

Monoisotopic Mass

480.28757 Da

IUPAC Name

(1R,2S,3R,10S,12R,16S,17S,18S)-17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-(prop-1-en-2-yl)-6-oxapentacyclo[10.8.0.0^{2,10}.0^{5,9}.0^{13,18}]icosa-5(9),7,13-triene-8-carboxylic acid

Traditional Name

(1R,2S,3R,10S,12R,16S,17S,18S)-17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-(prop-1-en-2-yl)-6-oxapentacyclo[10.8.0.0^{2,10}.0^{5,9}.0^{13,18}]icosa-5(9),7,13-triene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])OC2=C1[C@@]1([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O5/c1-16(2)20-7-8-22-21(28(20,4)11-10-24(31)32)9-12-29(5)26-17(3)13-23-25(18(26)14-30(22,29)6)19(15-35-23)27(33)34/h8,15,17-18,20-21,26H,1,7,9-14H2,2-6H3,(H,31,32)(H,33,34)/t17-,18-,20+,21-,26+,28+,29-,30+/m1/s1

InChI Key

XEVDYOAZVPAGTF-CURCVOTGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Pseudolarix amabilis	JEOL database	Wu, X.-D., et al, Tetrahedron Lett. 53, 800 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzofuran
Furoic acid or derivatives
Furan-3-carboxylic acid
Furan-3-carboxylic acid or derivatives
Furoic acid
Furan
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.48	ALOGPS
logP	5.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.95 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57326915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, X.-D., et al. (2012). Wu, X.-D., et al, Tetrahedron Lett. 53, 800 (2012). Tetrahedron Lett.

Showing NP-Card for pseudoferic acid C (NP0041292)

MOL for NP0041292 (pseudoferic acid C)

3D MOL for NP0041292 (pseudoferic acid C)

3D SDF for NP0041292 (pseudoferic acid C)

3D-SDF for NP0041292 (pseudoferic acid C)

PDB for NP0041292 (pseudoferic acid C)

3D PDB for NP0041292 (pseudoferic acid C)

SMILES for NP0041292 (pseudoferic acid C)

INCHI for NP0041292 (pseudoferic acid C)

Structure for NP0041292 (pseudoferic acid C)

3D Structure for NP0041292 (pseudoferic acid C)