NP-MRD: Showing NP-Card for Formipinic acid C (NP0020493)

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Record Information

Version

2.0

Created at

2021-01-06 05:54:47 UTC

Updated at

2021-07-15 17:33:49 UTC

NP-MRD ID

NP0020493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formipinic acid C

Provided By

NPAtlas

Description

Formipinic acid C is also known as formipinate C. Formipinic acid C is found in Fomitopsis, Fomitopsis pinicola and Poria cocos WOLF . Based on a literature review very few articles have been published on Formipinic acid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

 87 90  0  0  0  0            999 V2000
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   -7.6176   -0.0886    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -1.3131    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    0.4934    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -0.1899    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1907   -0.0639    2.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8027    0.3127    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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    0.5075   -1.2043   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.4394   -3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.7757   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.4526   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.6904   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -0.6152   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.0458    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.1992    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.4201    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    0.8705    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    1.1849   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    3.2870   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    1.5826   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.2464    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    2.5745    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    2.4221    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.9446    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -3.4111    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.9383   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -2.6142    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5474   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.3812    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.3338    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.8895    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.8707    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 11 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 24 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 15  5  1  0
 34 18  1  0
 14  8  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  6
 24 68  1  6
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv1652307042107523D          

 87 90  0  0  0  0            999 V2000
   -8.8064    0.7477    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176   -0.0886    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -1.3131    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    0.4934    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -0.1899    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1907   -0.0639    2.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8027    0.3127    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4270   -0.3926    0.6043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5811   -1.8820    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.0914    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.1706   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3693   -2.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9164   -0.2193   -1.8364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3005    0.2449   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7581    0.1904   -0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3571   -0.8078   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    1.5315   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.2907   -1.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3202    1.6772   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.3565   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6115   -0.7431   -2.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4433    0.0549   -3.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.4100   -0.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1621   -1.0746   -0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5548   -0.7103    0.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8275    0.7655    1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9329    1.2527    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    1.7794    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    2.2699   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598    1.9136    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.5228   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -3.0184   -1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -3.4050    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.6712   -0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0190   -2.0314   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -0.3787    1.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0526   -0.1054    1.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4779    0.2898    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    1.7738    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4265    0.8410    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -1.2598    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.6834    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -1.0107    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.0892    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.4041    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -2.2707    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.4053   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -2.2152    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.0012   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.4809   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -1.3138   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.2876   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    1.3361   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -1.0266   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.3269   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.7533   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    1.6322   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    1.5294   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.3751   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    1.9202   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    2.0538   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    2.3711   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.2043   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.4394   -3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.7757   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.4526   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.6904   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -0.6152   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.0458    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.1992    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.4201    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    0.8705    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    1.1849   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    3.2870   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    1.5826   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.2464    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    2.5745    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    2.4221    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.9446    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -3.4111    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.9383   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -2.6142    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5474   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.3812    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.3338    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.8895    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.8707    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 11 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15  5  1  0  0  0  0
 34 18  1  0  0  0  0
 14  8  1  0  0  0  0
 37 10  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
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  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
 19 60  1  0  0  0  0
 19 61  1  0  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  1  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26-,27+,30-,31-,32+/m1/s1

> <INCHI_KEY>
SRDNLMOBFKJOSD-ADOTZKCHSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.69921341034834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
5.774758551333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901633612732827

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748506051776116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541809954202044

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
146.98

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.806   0.748   1.934  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.618  -0.089   1.656  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.724  -1.313   1.593  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.408   0.493   1.470  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.188  -0.190   1.196  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.191  -0.064   2.294  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.803   0.313   1.901  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.427  -0.393   0.604  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.581  -1.882   0.719  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.013  -0.091   0.291  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.629   0.171  -0.934  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.544   0.369  -2.066  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.916  -0.219  -1.836  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.301   0.245  -0.424  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.758   0.190  -0.164  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.357  -0.808  -1.174  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.369   1.532  -0.616  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.812   0.291  -1.214  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.320   1.677  -1.234  0.00  0.00           C+0
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HETATM   21  C   UNK     0       2.611  -0.743  -2.392  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.443   0.055  -3.211  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.946  -0.410  -0.906  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.162  -1.075  -0.478  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.555  -0.710   0.933  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.827   0.766   1.119  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.933   1.253   0.279  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.002   1.779   0.841  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.119   2.270  -0.048  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.160   1.914   2.317  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.295  -2.523  -0.708  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.075  -3.018  -1.554  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.535  -3.405   0.029  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.614  -0.671  -0.321  0.00  0.00           C+0
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HETATM   45  H   UNK     0      -2.801   1.404   1.661  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.596  -2.271   1.118  0.00  0.00           H+0
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HETATM   48  H   UNK     0      -3.325  -2.215   1.452  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.090   0.001  -3.013  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.732   1.481  -2.202  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.930  -1.314  -1.928  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.609   0.288  -2.536  0.00  0.00           H+0
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HETATM   76  H   UNK     0       9.043   2.246   0.540  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.024   2.575   2.526  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.281   2.422   2.780  0.00  0.00           H+0
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HETATM   85  H   UNK     0       1.625  -1.334   1.670  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.128   0.890   1.939  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.431  -0.871   2.159  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10   14                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   37                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   13   15    8   53                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   57   58   59                                             
CONECT   18   11   19   20   34                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   63   64                                             
CONECT   21   20   22   23   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   24   34   67                                             
CONECT   24   23   25   31   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   73                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   80                                                       
CONECT   34   23   35   36   18                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   84   85                                             
CONECT   37   36   10   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
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   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -8.8064    0.7477    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176   -0.0886    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -1.3131    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080    0.4934    1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -0.1899    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1907   -0.0639    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    0.3127    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.3926    0.6043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5811   -1.8820    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.0914    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    0.1706   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3693   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -0.2193   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.2449   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7581    0.1904   -0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3571   -0.8078   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    1.5315   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.2907   -1.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3202    1.6772   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.3565   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -0.7431   -2.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4433    0.0549   -3.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.4100   -0.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1621   -1.0746   -0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5548   -0.7103    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    0.7655    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    1.2527    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    1.7794    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2953   -2.5228   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3611   -0.3787    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.1054    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9900    1.3361   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5144   -0.3269   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.7533   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    1.6322   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    1.5294   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.3751   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    1.9202   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    2.0538   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    2.3711   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.2043   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.4394   -3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.7757   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.4526   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.6904   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -0.6152   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.0458    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.1992    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.4201    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8754    1.1849   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    3.2870   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7135   -3.4111    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.9383   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -2.6142    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5474   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6245   -1.3338    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.8895    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.8707    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 37 10  1  0
  1 38  1  0
  1 39  1  0
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 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Formipinate C	Generator
(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(Acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26-,27+,30-,31-,32+/m1/s1

InChI Key

SRDNLMOBFKJOSD-ADOTZKCHSA-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
Fomitopsis	NPAtlas	31469960
Fomitopsis pinicola	LOTUS Database	35616633
Poria cocos WOLF	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.94	ALOGPS
logP	5.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.98 m³·mol⁻¹	ChemAxon
Polarizability	60.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026318

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

146682772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Formipinic acid C (NP0020493)

MOL for NP0020493 (Formipinic acid C)

3D MOL for NP0020493 (Formipinic acid C)

3D SDF for NP0020493 (Formipinic acid C)

3D-SDF for NP0020493 (Formipinic acid C)

PDB for NP0020493 (Formipinic acid C)

3D PDB for NP0020493 (Formipinic acid C)

SMILES for NP0020493 (Formipinic acid C)

INCHI for NP0020493 (Formipinic acid C)

Structure for NP0020493 (Formipinic acid C)

3D Structure for NP0020493 (Formipinic acid C)