NP-MRD: Showing NP-Card for N-methylphomapyrrolidone A (NP0043744)

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Record Information

Version

1.0

Created at

2021-06-21 01:04:06 UTC

Updated at

2021-06-30 00:19:36 UTC

NP-MRD ID

NP0043744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-methylphomapyrrolidone A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2431662 belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. N-methylphomapyrrolidone A is found in Phoma sp. NRRL 46751. It was first documented in 2013 (Wijeratne, E. M. K., et al.). Based on a literature review very few articles have been published on CHEMBL2431662.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

 83 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.8374    1.6945   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.6721   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6249   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    2.6669   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.1976   -5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.2483   -6.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.5041   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -4.3795   -6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -5.1271   -5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -5.3435   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.8152   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.9459    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.5570   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.2413    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.0570    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -3.8155    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -2.8551    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0
  9 51  1  6
 38 37  1  0
 39 40  1  0
  9  7  1  0
  2  1  1  0
  7  6  2  0
  4  5  1  6
  4 37  1  0
  4  6  1  0
 25 20  1  0
 20 21  2  0
 14 12  1  0
 21 22  1  0
 14 15  1  0
 22 23  2  0
 38 18  1  0
 23 24  1  0
 24 25  2  0
 18 17  1  0
 20 19  1  0
  6 39  1  0
 23 26  1  0
 39  2  1  0
 26 27  1  0
 27 34  1  0
  2  3  2  0
  4  3  1  0
 10  9  1  0
 15 16  1  0
 34 32  1  0
 32 30  1  0
 30 28  1  0
 28 27  1  0
 38  9  1  0
 28 29  2  0
 12 13  1  0
 32 33  2  0
 12 11  1  0
 34 35  1  0
 18 19  1  0
 37 35  1  0
 17 65  1  1
 35 36  2  0
 11 10  1  0
 34 77  1  1
 38 79  1  6
 27 73  1  1
 17 15  1  0
  7  8  1  0
 10 52  1  1
 30 31  1  0
 14 59  1  0
 14 60  1  0
 12 55  1  1
 11 53  1  0
 11 54  1  0
 15 61  1  1
 18 66  1  6
 37 78  1  1
 39 80  1  1
  3 44  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
 25 70  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 26 71  1  0
 26 72  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
M  END


  Mrv1652306212103043D          

 83 89  0  0  0  0            999 V2000
   -2.1213   -5.5326    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -4.0864    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -3.5565   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.0462   -0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3873   -1.3973   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.7684    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.6619    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.4038    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.4234    1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7392    1.0448    2.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8662    0.8974    3.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275    1.6140    4.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2646    1.4332    5.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    1.1144    3.3158 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2637    1.2201    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6444    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.4940    1.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6218    0.6220   -0.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6511    2.0310   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    2.1076   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    1.7321   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.1612   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    0.9841   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    1.6923   -3.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    2.2786   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.2325   -5.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248   -1.4874   -4.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411   -2.7062   -5.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -2.9435   -6.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -3.4461   -4.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -4.6512   -5.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -2.8791   -3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -3.2773   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.6787   -3.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8514   -1.9264   -1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.5308   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.4760   -0.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1734    0.0491   -0.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3660   -3.0167    1.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8931   -2.9248    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -5.7667    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -5.8063    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -6.1601    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -4.1528   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -1.9687   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.3809   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.3110   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -0.9127    3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.6622    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.7481    4.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.2571    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    2.1291    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.3384    4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1625    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.6886    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.9702    5.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.3765    5.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.8241    6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.0703    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.6953    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    2.2840    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4245    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.7693    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    1.1528    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.5726    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.0325   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.6945   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.6721   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6249   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    2.6669   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.1976   -5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.2483   -6.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.5041   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -4.3795   -6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -5.1271   -5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -5.3435   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.8152   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.9459    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.5570   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.2413    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.0570    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -3.8155    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -2.8551    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
  9 51  1  6  0  0  0
 38 37  1  0  0  0  0
 39 40  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
  4  5  1  6  0  0  0
  4 37  1  0  0  0  0
  4  6  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 12  1  0  0  0  0
 21 22  1  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 38 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
  6 39  1  0  0  0  0
 23 26  1  0  0  0  0
 39  2  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
 15 16  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 27  1  0  0  0  0
 38  9  1  0  0  0  0
 28 29  2  0  0  0  0
 12 13  1  0  0  0  0
 32 33  2  0  0  0  0
 12 11  1  0  0  0  0
 34 35  1  0  0  0  0
 18 19  1  0  0  0  0
 37 35  1  0  0  0  0
 17 65  1  1  0  0  0
 35 36  2  0  0  0  0
 11 10  1  0  0  0  0
 34 77  1  1  0  0  0
 38 79  1  6  0  0  0
 27 73  1  1  0  0  0
 17 15  1  0  0  0  0
  7  8  1  0  0  0  0
 10 52  1  1  0  0  0
 30 31  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 12 55  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 61  1  1  0  0  0
 18 66  1  6  0  0  0
 37 78  1  1  0  0  0
 39 80  1  1  0  0  0
  3 44  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 25 70  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])[C@@]([H])(C2=C(C([H])([H])[H])[C@@]3([H])[C@@]4([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@]4([H])OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@]5([H])C(=O)N(C(=O)[C@@]5([H])C(=O)[C@@]([H])([C@@]34[H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO4/c1-16-12-17(2)25-23(13-16)26-20(5)29-19(4)18(3)15-35(29,6)30-28(26)32(25)40-22-10-8-21(9-11-22)14-24-27(31(30)37)34(39)36(7)33(24)38/h8-11,15-17,19,23-28,30,32H,12-14H2,1-7H3/t16-,17+,19-,23-,24-,25-,26-,27+,28+,30+,32-,35-/m0/s1

> <INCHI_KEY>
MAZDETZTAVRVEX-BKHPUCJFSA-N

> <FORMULA>
C35H43NO4

> <MOLECULAR_WEIGHT>
541.732

> <EXACT_MASS>
541.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.3908666078267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,7S,9R,10S,13S,16R,17S,19R,23S,30R)-5,7,11,13,14,16,21-heptamethyl-2-oxa-21-azaheptacyclo[23.2.2.1^{3,10}.0^{4,9}.0^{12,16}.0^{19,23}.0^{17,30}]triaconta-1(27),11,14,25,28-pentaene-18,20,22-trione

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.649002118666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.615985571770853

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.713155987169877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856971096049324

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
156.15150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,7S,9R,10S,13S,16R,17S,19R,23S,30R)-5,7,11,13,14,16,21-heptamethyl-2-oxa-21-azaheptacyclo[23.2.2.1^{3,10}.0^{4,9}.0^{12,16}.0^{19,23}.0^{17,30}]triaconta-1(27),11,14,25,28-pentaene-18,20,22-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 89  0  0  0  0  0  0  0  0999 V2000
   -2.1213   -5.5326    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -4.0864    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -3.5565   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.0462   -0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3873   -1.3973   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.7684    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.6619    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.4038    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.4234    1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4383   -2.8791   -3.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -3.2773   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.6787   -3.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8514   -1.9264   -1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.5308   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1734    0.0491   -0.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3660   -3.0167    1.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8931   -2.9248    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -5.7667    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -5.8063    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -6.1601    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -4.1528   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -1.9687   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.3809   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.3110   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -0.9127    3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.6622    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.7481    4.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.2571    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    2.1291    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.3384    4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1625    3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.6886    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.9702    5.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.3765    5.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.8241    6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.0703    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.6953    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    2.2840    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4245    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.7693    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    1.1528    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.5726    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.0325   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.6945   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.6721   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6249   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    2.6669   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.1976   -5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.2483   -6.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.5041   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -4.3795   -6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -5.1271   -5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -5.3435   -4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.8152   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.9459    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.5570   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.2413    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.0570    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -3.8155    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -2.8551    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0
  9 51  1  6
 38 37  1  0
 39 40  1  0
  9  7  1  0
  2  1  1  0
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 10  9  1  0
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 34 32  1  0
 32 30  1  0
 30 28  1  0
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 38  9  1  0
 28 29  2  0
 12 13  1  0
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 37 35  1  0
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 34 77  1  1
 38 79  1  6
 27 73  1  1
 17 15  1  0
  7  8  1  0
 10 52  1  1
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 12 55  1  1
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  3 44  1  0
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 13 56  1  0
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 25 70  1  0
 21 67  1  0
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 31 74  1  0
 31 75  1  0
 31 76  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      -2.121  -5.533   1.027  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.918  -4.086   0.743  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.336  -3.557  -0.345  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.283  -2.046  -0.291  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.387  -1.397  -1.154  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.680  -1.768   1.163  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.319  -0.662   1.848  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.864  -0.404   3.229  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.455   0.423   1.204  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   1.045   2.004  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.866   0.897   3.518  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.127   1.614   4.036  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.265   1.433   5.547  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.388   1.114   3.316  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.264   1.220   1.785  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.518   0.644   1.127  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.991   0.494   1.319  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.622   0.622  -0.159  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.651   2.031  -0.539  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.721   2.108  -1.910  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.897   1.732  -2.550  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.795   1.161  -3.805  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.521   0.984  -4.363  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.424   1.692  -3.860  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.531   2.279  -2.609  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.286  -0.233  -5.223  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.425  -1.487  -4.321  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.341  -2.706  -5.195  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.097  -2.943  -6.125  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.267  -3.446  -4.820  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.147  -4.651  -5.500  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.438  -2.879  -3.804  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.524  -3.277  -3.408  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.297  -1.679  -3.257  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.851  -1.926  -1.848  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.929  -2.531  -1.740  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.135  -1.476  -0.530  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.173   0.049  -0.212  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.366  -3.017   1.710  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.893  -2.925   1.743  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.188  -5.767   1.098  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.641  -5.806   1.971  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.693  -6.160   0.238  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.961  -4.153  -1.165  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.322  -1.969  -1.119  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.627  -0.381  -0.819  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.123  -1.311  -2.204  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.813  -0.913   3.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.072   0.662   3.366  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.173  -0.748   4.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.151   1.257   1.021  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.690   2.129   1.814  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.004   1.338   4.014  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.924  -0.163   3.791  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.021   2.689   3.835  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.141   1.970   5.924  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.374   0.377   5.814  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.383   1.824   6.066  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.581   0.070   3.597  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.256   1.695   3.653  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.200   2.284   1.523  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.625  -0.425   1.341  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.493   0.769   0.042  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.416   1.153   1.495  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.093  -0.573   1.567  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.327   0.033  -0.755  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.837   1.694  -2.010  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.667   0.672  -4.236  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.554   1.625  -4.332  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.351   2.667  -2.109  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.299  -0.198  -5.701  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.025  -0.248  -6.035  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.418  -1.504  -3.857  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.892  -4.380  -6.254  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.704  -5.127  -5.994  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.606  -5.343  -4.788  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.367  -0.815  -3.238  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.771  -1.946   0.241  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.419   0.557  -0.976  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.978  -3.241   2.711  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.243  -2.057   2.308  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.319  -3.816   2.219  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.327  -2.855   0.740  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1   39    3                                                  
CONECT    3    2    4   44                                                  
CONECT    4    5   37    6    3                                             
CONECT    5    4   45   46   47                                             
CONECT    6    7    4   39                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   48   49   50                                             
CONECT    9   51    7   10   38                                             
CONECT   10   17    9   11   52                                             
CONECT   11   12   10   53   54                                             
CONECT   12   14   13   11   55                                             
CONECT   13   12   56   57   58                                             
CONECT   14   12   15   59   60                                             
CONECT   15   14   16   17   61                                             
CONECT   16   15   62   63   64                                             
CONECT   17   10   18   65   15                                             
CONECT   18   38   17   19   66                                             
CONECT   19   20   18                                                       
CONECT   20   25   21   19                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   69                                                  
CONECT   25   20   24   70                                                  
CONECT   26   23   27   71   72                                             
CONECT   27   26   34   28   73                                             
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   32   28   31                                                  
CONECT   31   30   74   75   76                                             
CONECT   32   34   30   33                                                  
CONECT   33   32                                                            
CONECT   34   27   32   35   77                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   38    4   35   78                                             
CONECT   38   37   18    9   79                                             
CONECT   39   40    6    2   80                                             
CONECT   40   39   81   82   83                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

RDKit          3D

83 89  0  0  0  0  0  0  0  0999 V2000
   -2.1213   -5.5326    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -4.0864    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -3.5565   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.0462   -0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3873   -1.3973   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.7684    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.6619    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.4038    3.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.4234    1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7392    1.0448    2.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8662    0.8974    3.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    1.6140    4.0357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2646    1.4332    5.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    1.1144    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    1.2201    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6444    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.4940    1.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6218    0.6220   -0.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6511    2.0310   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    2.1076   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    1.7321   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.1612   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    0.9841   -4.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5313    2.2786   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.2325   -5.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.4874   -4.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0208    2.6886    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.9702    5.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.3765    5.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.8241    6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.0703    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.6953    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    2.2840    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.4245    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.7693    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    1.1528    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.5726    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.0325   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.6945   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.6721   -4.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.6249   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    2.6669   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.1976   -5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.2483   -6.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.5041   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -4.3795   -6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3192   -3.8155    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -2.8551    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₄

Average Mass

541.7320 Da

Monoisotopic Mass

541.31921 Da

IUPAC Name

(3S,4S,5R,7S,9R,10S,13S,16R,17S,19R,23S,30R)-5,7,11,13,14,16,21-heptamethyl-2-oxa-21-azaheptacyclo[23.2.2.1^{3,10}.0^{4,9}.0^{12,16}.0^{19,23}.0^{17,30}]triaconta-1(27),11,14,25,28-pentaene-18,20,22-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])[C@@]([H])(C2=C(C([H])([H])[H])[C@@]3([H])[C@@]4([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@]4([H])OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@]5([H])C(=O)N(C(=O)[C@@]5([H])C(=O)[C@@]([H])([C@@]34[H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H43NO4/c1-16-12-17(2)25-23(13-16)26-20(5)29-19(4)18(3)15-35(29,6)30-28(26)32(25)40-22-10-8-21(9-11-22)14-24-27(31(30)37)34(39)36(7)33(24)38/h8-11,15-17,19,23-28,30,32H,12-14H2,1-7H3/t16-,17+,19-,23-,24-,25-,26-,27+,28+,30+,32-,35-/m0/s1

InChI Key

MAZDETZTAVRVEX-BKHPUCJFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Phoma sp. NRRL 46751	JEOL database	Wijeratne, E. M. K., et al, J. Nat. Prod. 76, 1860 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpenoid
Macrolactam
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
1,3-dicarbonyl compound
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Ketone
Lactam
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	5.61	ALOGPS
logP	5.65	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	156.15 m³·mol⁻¹	ChemAxon
Polarizability	61.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30833450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72701619

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wijeratne, E. M. K., et al. (2013). Wijeratne, E. M. K., et al, J. Nat. Prod. 76, 1860 (2013). J. Nat. Prod..

Showing NP-Card for N-methylphomapyrrolidone A (NP0043744)

MOL for NP0043744 (N-methylphomapyrrolidone A)

3D MOL for NP0043744 (N-methylphomapyrrolidone A)

3D SDF for NP0043744 (N-methylphomapyrrolidone A)

3D-SDF for NP0043744 (N-methylphomapyrrolidone A)

PDB for NP0043744 (N-methylphomapyrrolidone A)

3D PDB for NP0043744 (N-methylphomapyrrolidone A)

SMILES for NP0043744 (N-methylphomapyrrolidone A)

INCHI for NP0043744 (N-methylphomapyrrolidone A)

Structure for NP0043744 (N-methylphomapyrrolidone A)

3D Structure for NP0043744 (N-methylphomapyrrolidone A)