NP-MRD: Showing NP-Card for triptersinine F (NP0043136)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:42 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine F

Provided By

JEOL Database JEOL Logo

Description

Triptersinin F belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. triptersinine F is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34610569). Based on a literature review a significant number of articles have been published on Triptersinin F (PMID: 34610218) (PMID: 34610553) (PMID: 34610271) (PMID: 34610212).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 83 87  0  0  0  0            999 V2000
    3.3288    0.6528    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.5243    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.6720    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8455    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.5869    1.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5062    0.7880    0.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4342    1.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1795   -0.1024    3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7963    4.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.6650    4.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.3859    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8848    6.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -2.6052   -3.5414   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.9478   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.1445    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -2.4272   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -3.6420    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.6223   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3874   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.8365   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.2470   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9310   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.2392   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    3.5883    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.5260    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.1856    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.0853    4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    2.4444    5.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    3.5606    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 16 17  1  0
 22 23  1  0
 28 27  2  0
 37 39  1  6
 27 26  1  0
 42 43  1  0
 24 25  2  0
  6  5  1  6
 24 23  1  0
 21 34  1  0
 16 21  1  0
 32 33  1  1
 34 33  1  0
 12 13  2  0
 34 35  1  6
 24 26  1  0
  5  4  1  0
 34 36  1  0
 13 14  1  0
 37 38  1  0
 26 31  2  0
  4  2  1  0
 16  7  1  0
  2  1  1  0
 21 22  1  0
  2  3  2  0
 22 32  1  0
 17 18  1  0
  6  7  1  0
 18 19  1  0
  6 32  1  0
 18 20  2  0
 14 15  1  0
 31 30  1  0
 43 44  1  0
 15 11  2  0
 44 45  1  0
 30 29  2  0
 44 46  2  0
 11 12  1  0
  7  8  1  0
 29 28  1  0
  8  9  1  0
  6 42  1  0
  9 10  2  0
  9 11  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 31 65  1  0
 29 64  1  0
 28 63  1  0
 27 62  1  0
 16 56  1  1
 21 60  1  6
 22 61  1  1
  7 52  1  1
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 42 80  1  1
 39 75  1  0
  5 50  1  0
  5 51  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 45 81  1  0
 45 82  1  0
 45 83  1  0
M  END


  Mrv1652306212102373D          

 83 87  0  0  0  0            999 V2000
    3.3288    0.6528    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.5243    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.6720    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8455    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.5869    1.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5062    0.7880    0.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4342    1.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1795   -0.1024    3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7963    4.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.6650    4.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.3859    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8848    6.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.1839    7.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.7151    7.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    0.5886    5.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.7897    1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3353   -1.8310    1.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -3.0730    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -2.9643    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -4.1274    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.0233   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5446   -0.8579   -0.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3243   -1.1528   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.8491   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -2.2560   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -2.0767   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -2.9526   -4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -3.1698   -5.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.4990   -6.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.6425   -6.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.4466   -4.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.2513   -0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9032   -0.4734   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -1.9012   -0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4888   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.5667    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.3782   -1.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3869    2.0933   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.7860   -2.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    2.3914   -1.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7643    2.9047    0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7250    1.7601    1.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6488    2.3248    2.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.6894    3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    3.2284    4.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    2.5876    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.0960    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.0332    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.2795    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    2.5094    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.8992    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.5771    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.6625    7.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.2036    8.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.2500    5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.5939    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.5532    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.3338    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -3.9586    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.9872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.6039   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -3.4661   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -3.8461   -6.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -2.6352   -7.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.7420   -4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -2.4263   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -3.5414   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.9478   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.1445    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -2.4272   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -3.6420    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.6223   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3874   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.8365   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.2470   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9310   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.2392   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    3.5883    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.5260    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.1856    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.0853    4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    2.4444    5.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    3.5606    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 28 27  2  0  0  0  0
 37 39  1  6  0  0  0
 27 26  1  0  0  0  0
 42 43  1  0  0  0  0
 24 25  2  0  0  0  0
  6  5  1  6  0  0  0
 24 23  1  0  0  0  0
 21 34  1  0  0  0  0
 16 21  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  0  0  0  0
 12 13  2  0  0  0  0
 34 35  1  6  0  0  0
 24 26  1  0  0  0  0
  5  4  1  0  0  0  0
 34 36  1  0  0  0  0
 13 14  1  0  0  0  0
 37 38  1  0  0  0  0
 26 31  2  0  0  0  0
  4  2  1  0  0  0  0
 16  7  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  0  0  0  0
 22 32  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  6 32  1  0  0  0  0
 18 20  2  0  0  0  0
 14 15  1  0  0  0  0
 31 30  1  0  0  0  0
 43 44  1  0  0  0  0
 15 11  2  0  0  0  0
 44 45  1  0  0  0  0
 30 29  2  0  0  0  0
 44 46  2  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  0  0  0  0
 29 28  1  0  0  0  0
  8  9  1  0  0  0  0
  6 42  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
 31 65  1  0  0  0  0
 29 64  1  0  0  0  0
 28 63  1  0  0  0  0
 27 62  1  0  0  0  0
 16 56  1  1  0  0  0
 21 60  1  6  0  0  0
 22 61  1  1  0  0  0
  7 52  1  1  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  1  0  0  0
 39 75  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C([H])=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

> <INCHI_KEY>
VTQQVEFTDPJJAG-OWFKIMCMSA-N

> <FORMULA>
C32H37NO13

> <MOLECULAR_WEIGHT>
643.642

> <EXACT_MASS>
643.226490255

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.78358217469512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.4474158963333346

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754477366959534

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398165632430858

> <JCHEM_POLAR_SURFACE_AREA>
186.98999999999998

> <JCHEM_REFRACTIVITY>
152.57720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.3288    0.6528    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.5243    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.6720    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8455    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.5869    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.7880    0.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4342    1.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1795   -0.1024    3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7963    4.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.6650    4.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.3859    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8848    6.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.1839    7.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.7151    7.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9041   -2.4888   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7250    1.7601    1.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6488    2.3248    2.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.6894    3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    3.2284    4.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    2.5876    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4471   -0.0332    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.2795    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7580   -0.5771    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.6625    7.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.2036    8.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.2500    5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.5939    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.5532    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.3338    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -3.9586    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.9872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.6039   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -3.4661   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -3.8461   -6.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -2.6352   -7.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.7420   -4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -2.4263   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -3.5414   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.9478   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.1445    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -2.4272   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -3.6420    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.6223   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3874   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.8365   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.2470   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9310   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.2392   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    3.5883    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.5260    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.1856    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.0853    4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    2.4444    5.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    3.5606    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 37 40  1  0
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 22 32  1  0
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  6  7  1  0
 18 19  1  0
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  7 52  1  1
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 45 81  1  0
 45 82  1  0
 45 83  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       3.329   0.653   1.228  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.133   1.524   1.454  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.181   2.672   1.873  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.991   0.846   1.154  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.213   1.587   1.349  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.506   0.788   0.978  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.679  -0.434   1.963  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.180  -0.102   3.280  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.701  -0.796   4.331  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.556  -1.665   4.226  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.138  -0.386   5.600  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.443  -0.885   6.899  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.658  -0.184   7.784  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.112   0.715   7.120  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.180   0.589   5.800  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.071  -1.790   1.475  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.335  -1.831   1.817  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.887  -3.073   1.923  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.349  -2.964   2.223  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.285  -4.127   1.781  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.229  -2.023  -0.048  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.545  -0.858  -0.761  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.324  -1.153  -2.148  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.803  -1.849  -2.432  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.614  -2.256  -1.614  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.926  -2.077  -3.887  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.906  -2.953  -4.363  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.027  -3.170  -5.734  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.163  -2.499  -6.584  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.209  -1.643  -6.159  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.112  -1.447  -4.819  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.597   0.251  -0.514  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.903  -0.473  -0.603  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.680  -1.901  -0.541  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.904  -2.489  -1.950  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.735  -2.567   0.354  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.700   1.378  -1.599  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.387   2.093  -1.932  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.122   0.786  -2.846  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.809   2.391  -1.248  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.764   2.905   0.182  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.725   1.760   1.205  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.649   2.325   2.533  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.826   2.689   3.114  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.570   3.228   4.488  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.930   2.588   2.603  0.00  0.00           O+0
HETATM   47  H   UNK     0       3.217   0.096   0.293  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.447  -0.033   2.069  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.221   1.280   1.140  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.141   2.509   0.775  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.244   1.899   2.401  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.758  -0.577   2.068  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.153  -1.663   7.149  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.535  -0.204   8.858  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.364   1.250   5.139  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.569  -2.594   2.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.873  -2.553   1.356  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.503  -2.334   3.102  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.749  -3.959   2.440  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.797  -2.987  -0.336  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.425  -0.604  -0.346  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.571  -3.466  -3.672  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.778  -3.846  -6.128  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.217  -2.635  -7.660  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.663  -0.742  -4.527  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.964  -2.426  -2.227  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.605  -3.541  -1.992  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.386  -1.948  -2.741  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.794  -2.144   1.356  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.739  -2.427  -0.065  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.550  -3.642   0.447  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.474   2.622  -2.890  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.440   1.387  -2.057  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.095   2.837  -1.192  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.909   0.247  -2.630  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.793   1.931  -1.418  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.778   3.239  -1.945  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.920   3.588   0.323  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.650   3.526   0.364  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.657   1.186   1.116  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.894   4.085   4.430  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.145   2.444   5.119  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.514   3.561   4.928  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   50   51                                             
CONECT    6    5    7   32   42                                             
CONECT    7   16    6    8   52                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11   15   12    9                                                  
CONECT   12   13   11   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   55                                                  
CONECT   16   17   21    7   56                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   57   58   59                                             
CONECT   20   18                                                            
CONECT   21   34   16   22   60                                             
CONECT   22   23   21   32   61                                             
CONECT   23   22   24                                                       
CONECT   24   25   23   26                                                  
CONECT   25   24                                                            
CONECT   26   27   24   31                                                  
CONECT   27   28   26   62                                                  
CONECT   28   27   29   63                                                  
CONECT   29   30   28   64                                                  
CONECT   30   31   29                                                       
CONECT   31   26   30   65                                                  
CONECT   32   37   33   22    6                                             
CONECT   33   32   34                                                       
CONECT   34   21   33   35   36                                             
CONECT   35   34   66   67   68                                             
CONECT   36   34   69   70   71                                             
CONECT   37   32   40   39   38                                             
CONECT   38   37   72   73   74                                             
CONECT   39   37   75                                                       
CONECT   40   37   41   76   77                                             
CONECT   41   40   42   78   79                                             
CONECT   42   41   43    6   80                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   81   82   83                                             
CONECT   46   44                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   45                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    3.3288    0.6528    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.5243    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.6720    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8455    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.5869    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.7880    0.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4342    1.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1795   -0.1024    3.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.7963    4.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.6650    4.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.3859    5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -0.8848    6.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.1839    7.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.7151    7.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    0.5886    5.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.7897    1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3353   -1.8310    1.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -3.0730    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -2.9643    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -4.1274    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.0233   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5446   -0.8579   -0.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3243   -1.1528   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.8491   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -2.2560   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -2.0767   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -2.9526   -4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -3.1698   -5.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.4990   -6.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.6425   -6.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.4466   -4.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.2513   -0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9032   -0.4734   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -1.9012   -0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4888   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.5667    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.3782   -1.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3869    2.0933   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.7860   -2.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    2.3914   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    2.9047    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.7601    1.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6488    2.3248    2.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.6894    3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    3.2284    4.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    2.5876    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.0960    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.0332    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.2795    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    2.5094    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.8992    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.5771    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.6625    7.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.2036    8.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.2500    5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.5939    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.5532    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.3338    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -3.9586    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.9872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.6039   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -3.4661   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -3.8461   -6.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -2.6352   -7.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.7420   -4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -2.4263   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -3.5414   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.9478   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.1445    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -2.4272   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -3.6420    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.6223   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3874   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.8365   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.2470   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9310   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.2392   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    3.5883    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    3.5260    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.1856    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    4.0853    4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    2.4444    5.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    3.5606    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 16 17  1  0
 22 23  1  0
 28 27  2  0
 37 39  1  6
 27 26  1  0
 42 43  1  0
 24 25  2  0
  6  5  1  6
 24 23  1  0
 21 34  1  0
 16 21  1  0
 32 33  1  1
 34 33  1  0
 12 13  2  0
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 24 26  1  0
  5  4  1  0
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 13 14  1  0
 37 38  1  0
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  4  2  1  0
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  2  1  1  0
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  2  3  2  0
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 17 18  1  0
  6  7  1  0
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 18 20  2  0
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 31 30  1  0
 43 44  1  0
 15 11  2  0
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 11 12  1  0
  7  8  1  0
 29 28  1  0
  8  9  1  0
  6 42  1  0
  9 10  2  0
  9 11  1  0
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 15 55  1  0
 31 65  1  0
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 28 63  1  0
 27 62  1  0
 16 56  1  1
 21 60  1  6
 22 61  1  1
  7 52  1  1
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 42 80  1  1
 39 75  1  0
  5 50  1  0
  5 51  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 45 81  1  0
 45 82  1  0
 45 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₇NO₁₃

Average Mass

643.6420 Da

Monoisotopic Mass

643.22649 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])N=C([H])C([H])=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

InChI Key

VTQQVEFTDPJJAG-OWFKIMCMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
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	2.41	ALOGPS
logP	1.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	186.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.58 m³·mol⁻¹	ChemAxon
Polarizability	63.78 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056199

Chemspider ID

29418501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Olszewski R, Ptaszynski P, Cygankiewicz I, Kaczmarek K: Impedance fluctuation and steam pop occurrence during radiofrequency current ablation: An experimental in vitro model. Adv Clin Exp Med. 2021 Oct 5. doi: 10.17219/acem/136845. [PubMed:34610218 ]
Abdulhadi IG, Al-Mahdawi AM, Hamdan FB: Electrophysiological findings in patients with restless legs syndrome. Sleep Med. 2021 Sep 24;87:151-157. doi: 10.1016/j.sleep.2021.09.012. [PubMed:34610569 ]
Chen W, Tumanov S, Fazarkeley D, Cantley J, James DE, Dunn LL, Shaik T, Suarna C, Stocker R: Bilirubin deficiency renders mice susceptible to hepatic steatosis in the absence of insulin resistance. Redox Biol. 2021 Sep 27;47:102152. doi: 10.1016/j.redox.2021.102152. [PubMed:34610553 ]
El-Mekkawy S, Hassan AZ, Abdelhafez MA, Mahmoud K, Mahrous KF, Meselhy MR, Sendker J, Abdel-Sattar E: Cytotoxicity, genotoxicity, and gene expression changes induced by methanolic extract of Moringa stenopetala leaf with LC-qTOF-MS metabolic profile. Toxicon. 2021 Oct 2;203:40-50. doi: 10.1016/j.toxicon.2021.09.025. [PubMed:34610271 ]
Dell'Orto V, Nobile S, Correani A, Marchionni P, Giretti I, Rondina C, Burattini I, Palazzi ML, Carnielli VP: Early nasal continuous positive airway pressure failure prediction in preterm infants less than 32 weeks gestational age suffering from respiratory distress syndrome. Pediatr Pulmonol. 2021 Oct 5. doi: 10.1002/ppul.25678. [PubMed:34610212 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine F (NP0043136)

MOL for NP0043136 (triptersinine F)

3D MOL for NP0043136 (triptersinine F)

3D SDF for NP0043136 (triptersinine F)

3D-SDF for NP0043136 (triptersinine F)

PDB for NP0043136 (triptersinine F)

3D PDB for NP0043136 (triptersinine F)

SMILES for NP0043136 (triptersinine F)

INCHI for NP0043136 (triptersinine F)

Structure for NP0043136 (triptersinine F)

3D Structure for NP0043136 (triptersinine F)