NP-MRD: Showing NP-Card for Formipinic acid A (NP0020491)

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Record Information

Version

2.0

Created at

2021-01-06 05:54:42 UTC

Updated at

2021-07-15 17:33:49 UTC

NP-MRD ID

NP0020491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formipinic acid A

Provided By

NPAtlas

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

 99102  0  0  0  0            999 V2000
   -9.2764    2.0458    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    1.9143    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    2.9517    2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9300    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713   -0.1628    0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9410   -0.1319    0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6000   -1.2538   -0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2480   -1.0796   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9942   -1.9289   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.0906   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.7073   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1904   -0.3896   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6793   -0.3338    0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7464    0.5199    0.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1196   -0.1435    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4757    1.9895    2.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5586   -1.9677    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3483    1.7944   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107523D          

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  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  1  0  0  0
 10 56  1  0  0  0  0
 11 57  1  1  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  1  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 37 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  1  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O7/c1-22(2)10-9-11-23(31(40)41)24-14-18-36(8)26-12-13-27-32(3,4)28(43-30(39)21-33(5,42)20-29(37)38)16-17-34(27,6)25(26)15-19-35(24,36)7/h10,23-24,27-28,42H,9,11-21H2,1-8H3,(H,37,38)(H,40,41)/t23-,24-,27+,28-,33+,34-,35-,36+/m1/s1

> <INCHI_KEY>
AMEUCOVFRJNTQC-AQTXQJTQSA-N

> <FORMULA>
C36H56O7

> <MOLECULAR_WEIGHT>
600.837

> <EXACT_MASS>
600.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92481239740547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-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>
5.72

> <JCHEM_LOGP>
6.558627821666667

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.954339387209766

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.174966743249669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008398199194003

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
166.88150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-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

 99102  0  0  0  0  0  0  0  0999 V2000
   -9.2764    2.0458    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    1.9143    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    2.9517    2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9300    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713   -0.1628    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410   -0.1319    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.2538   -0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2480   -1.0796   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9942   -1.9289   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.0906   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.7073   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9564   -2.8188   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -2.7090   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.8035   -0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6891   -2.5756    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.0347   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.0981   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.5343    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.0464    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.7876   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896    0.0151   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    0.3599    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0546    1.8522   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0830    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.6345    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    0.2094    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1904   -0.3896   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.2942    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    1.4495    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.3338    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.5199    0.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1196   -0.1435    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7721    1.7502    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    0.7333    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    1.5871    2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.9895    2.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544    1.9415    4.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.1904   -1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3626    1.4590   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.9017   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -0.2803   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0095   -0.2478   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.3047   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5176    2.4345   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0780    2.8100    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6506    1.0711   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8707    3.9885    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3731    2.8939    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0441    2.7664    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514    0.8847    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671   -0.0794   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.1112    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    0.8664    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -0.3487    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -2.1297    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0313   -2.1799    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -2.7855   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -3.8220   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -2.3264   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -3.7188   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -3.4131    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -3.0848    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.9677    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.6325    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.4041    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0116    0.2948   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.0285   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -0.5230   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.3486   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    2.1740    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    2.2529   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.9289    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.7135    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.5529    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.6780    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    1.2365    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6748   -1.3656    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558   -1.0102   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283   -0.4706    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    0.6153    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9270    1.3314   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.7944   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7082   -0.7461   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.8703   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.3767   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.7415   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.5222   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.3786   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -2.2844   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
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 18 19  1  0
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 24 25  1  0
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 31 32  1  0
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 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  1  6
 38 40  1  0
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 20 11  1  0
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 20 14  1  0
 43 16  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
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  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  1
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 18 65  1  0
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 25 78  1  0
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 30 80  1  0
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 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  1
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
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      -9.276   2.046   0.228  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.667   1.914   1.579  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.993   2.952   2.592  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.865   0.930   1.904  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.471  -0.163   0.969  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.941  -0.132   0.811  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.600  -1.254  -0.142  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.248  -1.080  -1.463  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.994  -1.929  -2.015  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.042   0.091  -2.175  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.210  -1.707  -0.128  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.956  -2.819  -1.106  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.508  -2.709  -1.536  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.939  -1.804  -0.513  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.689  -2.576   0.746  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.756  -1.035  -0.918  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.348  -0.098  -0.060  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.312   0.534   0.856  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.698   0.046   0.831  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.090  -0.788  -0.349  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.090   0.015  -1.603  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.076   0.360   0.022  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.055   1.852  -0.006  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.743  -0.083   1.303  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.125  -0.635   1.067  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.908   0.209   0.054  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.190  -0.390  -0.028  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.361   0.294   0.346  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.204   1.450   0.749  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.679  -0.334   0.258  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.746   0.520   0.858  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.120  -0.144   0.705  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.772   1.750   0.232  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.463   0.733   2.332  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.552   1.587   2.907  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.476   1.990   2.176  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.554   1.942   4.245  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.222   0.190  -1.292  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.363   1.459  -2.063  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.929  -0.902  -2.114  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.823  -0.280  -1.109  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.010  -0.248  -2.384  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.078  -1.305  -2.205  0.00  0.00           C+0
HETATM   44  H   UNK     0      -8.518   2.434  -0.502  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.078   2.810   0.244  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.651   1.071  -0.153  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.871   3.989   2.200  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.373   2.894   3.499  0.00  0.00           H+0
HETATM   49  H   UNK     0     -10.044   2.766   2.923  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.451   0.885   2.901  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.967  -0.079  -0.016  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.802  -1.111   1.438  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.732   0.866   0.401  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.529  -0.349   1.794  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.190  -2.130   0.315  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.672   0.065  -3.114  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.031  -2.180   0.893  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.600  -2.785  -1.992  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.091  -3.822  -0.650  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.478  -2.326  -2.577  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.014  -3.719  -1.505  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.409  -3.413   0.862  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.692  -3.085   0.591  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.559  -1.968   1.647  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.299   1.633   0.588  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.924   0.404   1.908  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.391   0.931   0.865  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.984  -0.522   1.768  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.012   0.295  -1.812  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.571   1.028  -1.483  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.410  -0.523  -2.494  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.018   2.349  -0.078  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.625   2.174   0.992  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.304   2.253  -0.748  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.148  -0.929   1.757  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.795   0.714   2.065  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.693  -0.553   2.027  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.150  -1.678   0.755  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.072   1.236   0.444  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.986  -0.484  -0.825  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.675  -1.366   0.709  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.056  -1.010  -0.009  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.428  -0.471   1.713  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.832   0.615   0.329  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.730   1.704  -0.744  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.453  -0.255   2.855  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.534   1.288   2.478  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.909   2.853   4.531  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.926   2.258  -1.527  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.927   1.331  -3.034  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.348   1.794  -2.387  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.568  -1.901  -1.855  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.708  -0.746  -3.201  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.014  -0.870  -1.994  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.907  -1.377  -0.833  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.532   0.742  -2.536  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.681  -0.522  -3.230  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.739  -1.379  -3.064  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.462  -2.284  -2.124  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50                                                  
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   11   55                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   56                                                       
CONECT   11    7   12   20   57                                             
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   16   20                                             
CONECT   15   14   62   63   64                                             
CONECT   16   14   17   43                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67   68                                             
CONECT   20   19   21   11   14                                             
CONECT   21   20   69   70   71                                             
CONECT   22   17   23   24   41                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25   75   76                                             
CONECT   25   24   26   77   78                                             
CONECT   26   25   27   38   79                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   80   81                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   82   83   84                                             
CONECT   33   31   85                                                       
CONECT   34   31   35   86   87                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   88                                                       
CONECT   38   26   39   40   41                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   92   93   94                                             
CONECT   41   38   42   22   95                                             
CONECT   42   41   43   96   97                                             
CONECT   43   42   16   98   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  204    0
END

RDKit          3D

99102  0  0  0  0  0  0  0  0999 V2000
   -9.2764    2.0458    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673    1.9143    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    2.9517    2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9300    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713   -0.1628    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410   -0.1319    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.2538   -0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2480   -1.0796   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9942   -1.9289   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.0906   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.7073   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9564   -2.8188   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -2.7090   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.8035   -0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6891   -2.5756    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.0347   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.0981   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.5343    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    0.0464    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.7876   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896    0.0151   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    0.3599    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0546    1.8522   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0830    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.6345    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    0.2094    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1904   -0.3896   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.2942    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    1.4495    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.3338    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.5199    0.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1196   -0.1435    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7721    1.7502    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    0.7333    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    1.5871    2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.9895    2.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544    1.9415    4.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.1904   -1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3626    1.4590   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.9017   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -0.2803   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0095   -0.2478   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.3047   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5176    2.4345   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0780    2.8100    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6506    1.0711   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8707    3.9885    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3731    2.8939    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0441    2.7664    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514    0.8847    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671   -0.0794   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.1112    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    0.8664    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -0.3487    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -2.1297    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    0.0650   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313   -2.1799    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -2.7855   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -3.8220   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -2.3264   -2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -3.7188   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -3.4131    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -3.0848    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.9677    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.6325    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.4041    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.9309    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -0.5215    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    0.2948   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.0285   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -0.5230   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.3486   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    2.1740    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    2.2529   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.9289    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.7135    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.5529    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.6780    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    1.2365    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -0.4839   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -1.3656    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558   -1.0102   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283   -0.4706    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    0.6153    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304    1.7042   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.2549    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    1.2876    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090    2.8532    4.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    2.2576   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.3314   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.7944   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.9008   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -0.7461   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.8703   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.3767   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.7415   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.5222   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.3786   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -2.2844   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 20 11  1  0
 41 22  1  0
 20 14  1  0
 43 16  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  1
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  1
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Formipinate a	Generator
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₆H₅₆O₇

Average Mass

600.8370 Da

Monoisotopic Mass

600.40260 Da

IUPAC Name

(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-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,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-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]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C36H56O7/c1-22(2)10-9-11-23(31(40)41)24-14-18-36(8)26-12-13-27-32(3,4)28(43-30(39)21-33(5,42)20-29(37)38)16-17-34(27,6)25(26)15-19-35(24,36)7/h10,23-24,27-28,42H,9,11-21H2,1-8H3,(H,37,38)(H,40,41)/t23-,24-,27+,28-,33+,34-,35-,36+/m1/s1

InChI Key

AMEUCOVFRJNTQC-AQTXQJTQSA-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

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	5.72	ALOGPS
logP	6.56	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.88 m³·mol⁻¹	ChemAxon
Polarizability	68.92 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

NPA026314

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

146682768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Formipinic acid A (NP0020491)

MOL for NP0020491 (Formipinic acid A)

3D MOL for NP0020491 (Formipinic acid A)

3D SDF for NP0020491 (Formipinic acid A)

3D-SDF for NP0020491 (Formipinic acid A)

PDB for NP0020491 (Formipinic acid A)

3D PDB for NP0020491 (Formipinic acid A)

SMILES for NP0020491 (Formipinic acid A)

INCHI for NP0020491 (Formipinic acid A)

Structure for NP0020491 (Formipinic acid A)

3D Structure for NP0020491 (Formipinic acid A)