NP-MRD: Showing NP-Card for Leptosin I (NP0022606)

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Record Information

Version

2.0

Created at

2021-01-06 07:48:03 UTC

Updated at

2021-07-15 17:39:30 UTC

NP-MRD ID

NP0022606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leptosin I

Provided By

NPAtlas

Description

Leptosin I is found in Leptosphaeria and Leptosphaeria sp. OUPS-4. Based on a literature review very few articles have been published on (1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1⁴,¹⁸.0¹,²⁸.0²,¹⁹.0⁴,⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁷.0²⁰,²⁵]Heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

 81 90  0  0  0  0            999 V2000
    3.8336    3.9487    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    2.6879    1.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    2.0475    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.7009    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8544    1.3688    0.2646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.7150    0.3636 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.5105   -1.5617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4164   -2.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.2991   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445    1.1351   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4587   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1177   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.4699   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.6684   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058    0.4454   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.4586   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6119   -3.7434   -2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -4.9441   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -5.4898   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -4.8875   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -3.6653   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.8231   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.7803    0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8780   -0.5174    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.4023    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1400    2.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.2477    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    4.8226    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.7836    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    2.9027    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.7917    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.7849    3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.2156    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4133   -1.1185   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7645    4.7422   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.3509   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    3.9329   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    3.0969    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    4.1929    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    5.0517    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5910    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0064    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.3932    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -4.8565    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8219   -1.9129    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  9 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 38 14  1  0  0  0  0
 44 39  1  0  0  0  0
 48  4  1  0  0  0  0
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 26 16  1  0  0  0  0
 35 27  1  0  0  0  0
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  1 50  1  0  0  0  0
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M  END

     RDKit          3D

 81 90  0  0  0  0  0  0  0  0999 V2000
    3.8336    3.9487    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    2.6879    1.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    2.0475    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.7009    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8544    1.3688    0.2646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.7150    0.3636 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.5105   -1.5617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4164   -2.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.2991   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445    1.1351   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4587   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1177   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.4699   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.6684   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058    0.4454   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4133   -1.1185   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    3.7676   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    4.7422   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.3509   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    3.9329   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2260    4.1929    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    5.0517    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5910    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0064    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.3932    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -4.8565    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -5.9563    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.5853    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -1.2857   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.0230   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -3.3398   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -5.4389   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -6.4371   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -5.3254   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0043    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.9129    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  6
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 12  4  1  0
 38 14  1  0
 44 39  1  0
 48  4  1  0
 47  9  1  0
 26 16  1  0
 35 27  1  0
 46 38  1  0
 36 16  1  0
 34 29  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  1
  3 54  1  0
  3 55  1  0
  3 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 23 67  1  0
 27 68  1  1
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 36 74  1  6
 37 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 45 80  1  0
 46 81  1  1
M  END


  Mrv1652307042108093D          

 81 90  0  0  0  0            999 V2000
    3.8336    3.9487    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    2.6879    1.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    2.0475    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.7009    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8544    1.3688    0.2646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.7150    0.3636 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.5105   -1.5617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4164   -2.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.2991   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445    1.1351   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4587   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1177   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.4699   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.6684   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058    0.4454   -1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    0.4586   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4334    1.4365   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    1.0319   -2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.7737   -1.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    3.7469   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    3.2122   -0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8156    3.8977    0.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3760    4.9784    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.1330    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    2.4248    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.7750    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -0.4715    1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6764    1.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.1132    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.8923    2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -4.2602    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -4.8725    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.0503    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.6844    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -1.5849   -0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1902   -0.9480   -1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4990   -0.8640   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -1.7713   -0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1873   -3.0697   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -3.7434   -2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -4.9441   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -5.4898   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -4.8875   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -3.6653   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.8231   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.7803    0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8780   -0.5174    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.4023    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1400    2.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.2477    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    4.8226    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.7836    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    2.9027    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.7917    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.7849    3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.2156    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    4.1648   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    3.5026   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    3.8046    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.1185   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    3.7676   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    4.7422   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.3509   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    3.9329   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    3.0969    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    4.1929    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    5.0517    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5910    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0064    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.3932    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -4.8565    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -5.9563    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.5853    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -1.2857   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.0230   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -3.3398   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -5.4389   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -6.4371   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -5.3254   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0043    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.9129    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 12  4  1  0  0  0  0
 38 14  1  0  0  0  0
 44 39  1  0  0  0  0
 48  4  1  0  0  0  0
 47  9  1  0  0  0  0
 26 16  1  0  0  0  0
 35 27  1  0  0  0  0
 46 38  1  0  0  0  0
 36 16  1  0  0  0  0
 34 29  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  1  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 68  1  1  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  6  0  0  0
 37 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 45 80  1  0  0  0  0
 46 81  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0022606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N(C(=O)[C@@]23O[C@@]4([H])[C@@]56SSSS[C@@](N(C5=O)C([H])([H])[H])(C(=O)N6[C@]5([H])N([H])C6=C([H])C([H])=C([H])C([H])=C6[C@]45[C@]4(C5=C([H])C([H])=C([H])C([H])=C5N([H])[C@]4([H])N2C1=O)[C@@]3([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3/t19-,21+,22+,23+,24-,28+,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
PZFMMBJJDMZAIP-ZHAQRSJSSA-N

> <FORMULA>
C32H32N6O7S4

> <MOLECULAR_WEIGHT>
740.88

> <EXACT_MASS>
740.12153209

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50589046861535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1^{4,18}.0^{1,28}.0^{2,19}.0^{4,9}.0^{10,18}.0^{12,17}.0^{19,27}.0^{20,25}]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.860284683333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.760631053331336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7820194351436

> <JCHEM_PKA_STRONGEST_BASIC>
2.183214530994914

> <JCHEM_POLAR_SURFACE_AREA>
154.99

> <JCHEM_REFRACTIVITY>
183.30719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-30-isopropyl-6,36-dimethyl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1^{4,18}.0^{1,28}.0^{2,19}.0^{4,9}.0^{10,18}.0^{12,17}.0^{19,27}.0^{20,25}]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 90  0  0  0  0  0  0  0  0999 V2000
    3.8336    3.9487    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    2.6879    1.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    2.0475    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.7009    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8544    1.3688    0.2646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.7150    0.3636 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.5105   -1.5617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4164   -2.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.2991   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445    1.1351   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4587   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3162   -0.4715    1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6764    1.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.1132    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.8923    2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -4.2602    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -4.8725    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -4.0503    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -2.6844    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -1.5849   -0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1902   -0.9480   -1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4990   -0.8640   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1873   -3.0697   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -3.7434   -2.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -4.9441   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -5.4898   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -4.8875   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -3.6653   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.8231   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.7803    0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8780   -0.5174    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.4023    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1400    2.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.2477    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    4.8226    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.7836    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    2.9027    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.7917    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.7849    3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.2156    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    4.1648   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    3.5026   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    3.8046    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.1185   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    3.7676   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    4.7422   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.3509   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    3.9329   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    3.0969    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    4.1929    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    5.0517    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5910    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0064    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.3932    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -4.8565    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -5.9563    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.5853    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -1.2857   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.0230   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -3.3398   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -5.4389   -3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -6.4371   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -5.3254   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0043    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.9129    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
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 12 13  1  0
  9 14  1  0
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 35 38  1  0
 38 39  1  6
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 46 81  1  1
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       3.834   3.949   1.368  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.110   2.688   1.774  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.938   2.047   2.897  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.091   1.701   0.650  0.00  0.00           C+0
HETATM    5  S   UNK     0       4.854   1.369   0.265  0.00  0.00           S+0
HETATM    6  S   UNK     0       5.232  -0.715   0.364  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.912  -1.510  -1.562  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.913  -1.416  -2.160  0.00  0.00           S+0
HETATM    9  C   UNK     0       1.872  -0.299  -1.245  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.144   1.135  -1.545  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.178   1.459  -2.769  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.361   2.118  -0.517  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.855   3.470  -0.663  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.413  -0.668  -1.578  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.306   0.445  -1.632  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.552   0.459  -1.055  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.433   1.437  -1.727  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.121   1.032  -2.705  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.484   2.774  -1.270  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.259   3.747  -2.030  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.805   3.212  -0.091  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.816   3.898   0.839  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.376   4.978   0.205  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.198   2.133   0.698  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.538   2.425   1.724  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.333   0.775   0.339  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.316  -0.472   1.032  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.730  -0.676   1.447  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.780  -2.113   1.609  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.531  -2.892   2.467  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.374  -4.260   2.506  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.463  -4.872   1.690  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.721  -4.050   0.833  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.850  -2.684   0.763  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.272  -1.585  -0.020  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.190  -0.948  -1.031  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.499  -0.864  -0.576  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.050  -1.771  -0.626  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.187  -3.070  -1.332  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.612  -3.743  -2.257  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.256  -4.944  -2.824  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.949  -5.490  -2.448  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.777  -4.888  -1.553  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.383  -3.665  -0.995  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.062  -2.823  -0.052  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.174  -1.780   0.363  0.00  0.00           C+0
HETATM   47  N   UNK     0       1.878  -0.517   0.202  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.475   0.402   1.097  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.502   0.140   2.325  0.00  0.00           O+0
HETATM   50  H   UNK     0       4.589   4.248   2.162  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.198   4.823   1.244  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.492   3.784   0.467  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.118   2.903   2.210  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.682   2.792   3.308  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.308   1.785   3.767  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.561   1.216   2.520  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.653   4.165  -0.990  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.098   3.503  -1.496  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.308   3.805   0.238  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.413  -1.119  -2.617  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.273   3.768  -1.577  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.765   4.742  -2.032  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.364   3.351  -3.059  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.005   3.933  -0.377  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.559   3.097   1.082  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.226   4.193   1.749  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.333   5.052   0.474  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.634  -0.591   1.851  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.484  -0.006   1.591  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.268  -2.393   3.125  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.969  -4.856   3.182  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.308  -5.956   1.692  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.996  -4.585   0.226  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.105  -1.286  -2.055  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.857   0.023  -0.764  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.542  -3.340  -2.548  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.919  -5.439  -3.549  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.236  -6.437  -2.892  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.742  -5.325  -1.252  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.059  -3.004   0.245  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.822  -1.913   1.412  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4   53                                             
CONECT    3    2   54   55   56                                             
CONECT    4    2    5   12   48                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14   47                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13    4                                                  
CONECT   13   12   57   58   59                                             
CONECT   14    9   15   38   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   26   36                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   24   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   67                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   16                                                  
CONECT   27   26   28   35   68                                             
CONECT   28   27   29   69                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   70                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   38   27                                             
CONECT   36   35   37   16   74                                             
CONECT   37   36   75                                                       
CONECT   38   35   39   14   46                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41   76                                                  
CONECT   41   40   42   77                                                  
CONECT   42   41   43   78                                                  
CONECT   43   42   44   79                                                  
CONECT   44   43   45   39                                                  
CONECT   45   44   46   80                                                  
CONECT   46   45   47   38   81                                             
CONECT   47   46   48    9                                                  
CONECT   48   47   49    4                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  180    0
END

RDKit          3D

81 90  0  0  0  0  0  0  0  0999 V2000
    3.8336    3.9487    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    2.6879    1.7736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    2.0475    2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    1.7009    0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8544    1.3688    0.2646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.7150    0.3636 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.5105   -1.5617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4164   -2.1604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.2991   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1445    1.1351   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4587   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1177   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.4699   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.6684   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4840    2.7737   -1.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    3.7469   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4752    0.4023    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1400    2.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2260    4.1929    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    5.0517    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.5910    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.0064    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.3932    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9964   -4.5853    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8219   -1.9129    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Leptosin J	MeSH

Chemical Formula

C₃₂H₃₂N₆O₇S₄

Average Mass

740.8800 Da

Monoisotopic Mass

740.12153 Da

IUPAC Name

(1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1^{4,18}.0^{1,28}.0^{2,19}.0^{4,9}.0^{10,18}.0^{12,17}.0^{19,27}.0^{20,25}]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

Traditional Name

(1R,2R,4R,7S,10R,18S,19R,27S,30R,37R)-37-hydroxy-7-(hydroxymethyl)-30-isopropyl-6,36-dimethyl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1^{4,18}.0^{1,28}.0^{2,19}.0^{4,9}.0^{10,18}.0^{12,17}.0^{19,27}.0^{20,25}]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]12SSSS[C@]3([C@@H]4O[C@@]56[C@H](O)[C@]7([C@H](NC8=CC=CC=C78)N5C(=O)[C@H](CO)N(C)C6=O)[C@]44[C@@H](NC5=CC=CC=C45)N3C1=O)C(=O)N2C

InChI Identifier

InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3/t19-,21+,22+,23+,24-,28+,29-,30+,31+,32+/m0/s1

InChI Key

PZFMMBJJDMZAIP-ZHAQRSJSSA-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
Leptosphaeria	NPAtlas	8002386
Leptosphaeria sp. OUPS-4	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.86	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	2.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	183.31 m³·mol⁻¹	ChemAxon
Polarizability	71.51 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013519

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leptosin I (NP0022606)

MOL for NP0022606 (Leptosin I)

3D MOL for NP0022606 (Leptosin I)

3D SDF for NP0022606 (Leptosin I)

3D-SDF for NP0022606 (Leptosin I)

PDB for NP0022606 (Leptosin I)

3D PDB for NP0022606 (Leptosin I)

SMILES for NP0022606 (Leptosin I)

INCHI for NP0022606 (Leptosin I)

Structure for NP0022606 (Leptosin I)

3D Structure for NP0022606 (Leptosin I)