NP-MRD: Showing NP-Card for CP-225,917 (NP0023391)

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Record Information

Version

1.0

Created at

2021-01-06 08:28:34 UTC

Updated at

2021-07-15 17:41:37 UTC

NP-MRD ID

NP0023391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CP-225,917

Provided By

NPAtlas

Description

CP-225917 is also known as phomoidride a. CP-225,917 is found in Phoma sp. It was first documented in 1997 (PMID: 9066758). Based on a literature review very few articles have been published on CP-225917.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108183D          

 79 82  0  0  0  0            999 V2000
   -8.3700    4.0962    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    3.7353    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -8.3700    4.0962    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2698    0.7337    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    3.1564    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    3.3339    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    1.5223    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    2.7280    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -2.0216   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 25 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  2  0
 26  9  1  0
 37 11  1  0
 40 12  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 25 64  1  6
 26 65  1  1
 27 66  1  0
 27 67  1  0
 28 68  1  1
 29 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  0
M  END


  Mrv1652307042108183D          

 79 82  0  0  0  0            999 V2000
   -8.3700    4.0962    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    3.7353    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5237    3.4604   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    3.0866   -0.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2721    3.0615    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8504    2.7002    0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6765    1.3178   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1528    1.1403   -0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1582   -0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2541    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.4528   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.7246    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5017   -3.9333    1.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3124   -5.1462    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -5.2700    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -6.1897    2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -3.7364    0.7491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.5062   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.7572   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -2.8992   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -2.3326   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -3.7828   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -4.1784   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -4.9892    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.8736   -1.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -0.5804   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5622    0.3909   -1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9015    1.5192   -0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3522    1.0602    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    2.2937   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    2.7752   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    2.4386   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2719    1.3490   -0.6251 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5003    1.4705    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.4266    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.5145    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -2.6617   -1.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745   -2.3152   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -4.0417   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -4.7064   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.8686   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    4.8542    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8888    3.1569    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188    4.4253    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    3.6891    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    3.5110   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.0400   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    3.8153   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.3808    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    4.0777    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    3.4099   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    2.7050    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.5703    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.1806   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    1.9313   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.3387    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.1843   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -1.0970    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.0685    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.8143    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -7.1124    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -4.7026    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.9835    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.6356   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.9317   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1995   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.7558   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    2.2928   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.1094    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    2.3666    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    3.4567   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    1.3708   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.3602   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.7337    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    3.1564    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    3.3339    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    1.5223    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    2.7280    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -2.0216   -3.4713 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
  3  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26  9  1  0  0  0  0
 37 11  1  0  0  0  0
 40 12  1  0  0  0  0
 23 18  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  6  0  0  0
 10 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 25 64  1  6  0  0  0
 26 65  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
 29 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]12C(=O)O[C@@]3(O[H])C1=C([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]3([H])C1=C(C(=O)OC1=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(34)35)16-20-25(28(37)40-27(20)36)26(31(23,39)41-29(30)38)19(18)15-22(33)21(32)13-10-6-4-2/h3-6,14,18-19,22,26,33,39H,7-13,15-17H2,1-2H3,(H,34,35)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31+/m1/s1

> <INCHI_KEY>
PXJMQYXPSSIUGS-LZQVYANHSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.176851223398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(2R,6E)-2-hydroxy-3-oxooct-6-en-1-yl]-14-[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0^{2,6}.0^{8,12}]pentadeca-2(6),12-dien-8-yl]acetic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.504844162000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.89447098096313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8458944586852835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4992788242940733

> <JCHEM_POLAR_SURFACE_AREA>
164.5

> <JCHEM_REFRACTIVITY>
149.21670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(2R,6E)-2-hydroxy-3-oxooct-6-en-1-yl]-14-[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0^{2,6}.0^{8,12}]pentadeca-2(6),12-dien-8-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -8.3700    4.0962    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    3.7353    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5237    3.4604   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    3.0866   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    3.0615    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    2.7002    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.3178   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.1403   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1582   -0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2541    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.4528   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.7246    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5017   -3.9333    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -5.1462    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -5.2700    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -6.1897    2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -3.7364    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -3.5062   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.7572   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -2.8992   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -2.3326   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -3.7828   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -4.1784   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -4.9892    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.8736   -1.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -0.5804   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5622    0.3909   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    1.5192   -0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3522    1.0602    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    2.2937   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    2.7752   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    2.4386   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    1.3490   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003    1.4705    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.4266    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.5145    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -2.6617   -1.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745   -2.3152   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -4.0417   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -4.7064   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.8686   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    4.8542    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8888    3.1569    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188    4.4253    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    3.6891    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    3.5110   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.0400   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    3.8153   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.3808    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    4.0777    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    3.4099   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    2.7050    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.5703    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.1806   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    1.9313   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.3387    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.1843   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -1.0970    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.0685    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.8143    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -7.1124    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -4.7026    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.9835    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.6356   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.9317   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1995   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.7558   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    2.2928   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.1094    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    2.3666    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    3.4567   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    1.3708   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.3602   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.7337    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    3.1564    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    3.3339    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    1.5223    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    2.7280    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -2.0216   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 25 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  2  0
 26  9  1  0
 37 11  1  0
 40 12  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 25 64  1  6
 26 65  1  1
 27 66  1  0
 27 67  1  0
 28 68  1  1
 29 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  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      -8.370   4.096   1.383  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.933   3.735   1.187  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.524   3.460  -0.049  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.135   3.087  -0.412  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.272   3.062   0.804  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.850   2.700   0.541  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.676   1.318  -0.083  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.153   1.140  -0.269  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.886  -0.158  -0.887  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.442  -1.254   0.022  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.991  -2.453  -0.291  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.629  -3.725   0.365  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.502  -3.933   1.548  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.312  -5.146   2.321  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.980  -5.270   3.391  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.470  -6.190   2.003  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.837  -3.736   0.749  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.768  -3.506  -0.346  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.720  -2.757  -1.430  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.967  -2.899  -2.194  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.273  -2.333  -3.280  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.783  -3.783  -1.512  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.094  -4.178  -0.380  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.497  -4.989   0.516  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.620  -1.874  -1.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.534  -0.580  -1.102  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.562   0.391  -1.509  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.902   1.519  -0.609  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.352   1.060   0.653  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.091   2.294  -1.176  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.071   2.775  -2.276  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.284   2.439  -0.323  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.272   1.349  -0.625  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.500   1.470   0.228  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.669   2.427   1.126  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.915   2.515   1.962  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.678  -2.662  -1.758  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.675  -2.315  -2.604  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.402  -4.042  -1.879  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.864  -4.706  -0.726  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.358  -5.869  -0.674  0.00  0.00           O+0
HETATM   42  H   UNK     0      -8.495   4.854   2.184  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.889   3.157   1.683  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.819   4.425   0.430  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.222   3.689   1.990  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.257   3.511  -0.864  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.166   2.040  -0.823  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.774   3.815  -1.159  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.725   2.381   1.563  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.281   4.078   1.247  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.349   3.410  -0.145  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.262   2.705   1.472  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.011   0.570   0.649  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.215   1.181  -1.016  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.916   1.931  -1.038  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.646   1.339   0.686  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.470  -0.184  -1.853  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.106  -1.097   0.828  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.291  -3.068   2.250  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.581  -3.814   1.308  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.909  -7.112   1.881  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.051  -4.703   1.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.952  -2.983   1.581  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.765  -1.636  -2.950  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.886  -0.932  -0.047  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.515  -0.200  -1.704  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.313   0.756  -2.556  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.142   2.293  -0.505  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.650   0.109   0.556  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.040   2.367   0.775  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.729   3.457  -0.440  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.507   1.371  -1.703  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.839   0.360  -0.399  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.270   0.734   0.087  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.860   3.156   1.236  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.583   3.334   1.618  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.388   1.522   1.945  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.579   2.728   2.996  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.292  -2.022  -3.471  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   26   57                                             
CONECT   10    9   11   58                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   17   40                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   61                                                       
CONECT   17   12   18   62   63                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   18                                                  
CONECT   24   23                                                            
CONECT   25   19   26   37   64                                             
CONECT   26   25   27    9   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   27   29   30   68                                             
CONECT   29   28   69                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33   35   74                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   76   77   78                                             
CONECT   37   25   38   39   11                                             
CONECT   38   37   79                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   12                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -8.3700    4.0962    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    3.7353    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5237    3.4604   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    3.0866   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    3.0615    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    2.7002    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.3178   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.1403   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.1582   -0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -1.2541    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.4528   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.7246    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5017   -3.9333    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -5.1462    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801   -5.2700    3.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -6.1897    2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -3.7364    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -3.5062   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -2.7572   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -2.8992   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -2.3326   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -3.7828   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -4.1784   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -4.9892    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.8736   -1.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -0.5804   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5622    0.3909   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    1.5192   -0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3522    1.0602    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    2.2937   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    2.7752   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    2.4386   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    1.3490   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003    1.4705    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.4266    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.5145    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -2.6617   -1.7579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745   -2.3152   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -4.0417   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -4.7064   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.8686   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    4.8542    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8888    3.1569    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188    4.4253    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    3.6891    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    3.5110   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.0400   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    3.8153   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.3808    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    4.0777    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    3.4099   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    2.7050    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.5703    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.1806   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    1.9313   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.3387    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.1843   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -1.0970    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -3.0685    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.8143    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -7.1124    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -4.7026    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.9835    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -1.6356   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.9317   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1995   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.7558   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    2.2928   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.1094    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    2.3666    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    3.4567   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    1.3708   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.3602   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.7337    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    3.1564    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    3.3339    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    1.5223    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    2.7280    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -2.0216   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
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 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 25 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  2  0
 26  9  1  0
 37 11  1  0
 40 12  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 13 59  1  0
 13 60  1  0
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 29 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Phomoidride a	MeSH
2-[(1S,8R,11R,14S,15S)-11-Hydroxy-15-[(2R,6E)-2-hydroxy-3-oxooct-6-en-1-yl]-14-[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0,.0,]pentadeca-2(6),12-dien-8-yl]acetate	Generator

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

2-[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(2R,6E)-2-hydroxy-3-oxooct-6-en-1-yl]-14-[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0^{2,6}.0^{8,12}]pentadeca-2(6),12-dien-8-yl]acetic acid

Traditional Name

[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(2R,6E)-2-hydroxy-3-oxooct-6-en-1-yl]-14-[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0^{2,6}.0^{8,12}]pentadeca-2(6),12-dien-8-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C\C=C\CCCCC[C@@H]1C=C2[C@]3(O)OC(=O)[C@@]2(CC(O)=O)CC2=C([C@@H]3[C@H]1C[C@@H](O)C(=O)CC\C=C\C)C(=O)OC2=O

InChI Identifier

InChI=1S/C31H38O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(34)35)16-20-25(28(37)40-27(20)36)26(31(23,39)41-29(30)38)19(18)15-22(33)21(32)13-10-6-4-2/h3-6,14,18-19,22,26,33,39H,7-13,15-17H2,1-2H3,(H,34,35)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31+/m1/s1

InChI Key

PXJMQYXPSSIUGS-LZQVYANHSA-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
Phoma sp.	NPAtlas	9066758

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	3.15	ALOGPS
logP	4.5	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.5 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.22 m³·mol⁻¹	ChemAxon
Polarizability	60.18 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

NPA019384

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102446725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dabrah TT, Harwood HJ Jr, Huang LH, Jankovich ND, Kaneko T, Li JC, Lindsey S, Moshier PM, Subashi TA, Therrien M, Watts PC: CP-225,917 and CP-263,114, novel Ras farnesylation inhibitors from an unidentified fungus. I. Taxonomy, fermentation, isolation, and biochemical properties. J Antibiot (Tokyo). 1997 Jan;50(1):1-7. doi: 10.7164/antibiotics.50.1. [PubMed:9066758 ]

Showing NP-Card for CP-225,917 (NP0023391)

MOL for NP0023391 (CP-225,917)

3D MOL for NP0023391 (CP-225,917)

3D SDF for NP0023391 (CP-225,917)

3D-SDF for NP0023391 (CP-225,917)

PDB for NP0023391 (CP-225,917)

3D PDB for NP0023391 (CP-225,917)

SMILES for NP0023391 (CP-225,917)

INCHI for NP0023391 (CP-225,917)

Structure for NP0023391 (CP-225,917)

3D Structure for NP0023391 (CP-225,917)