NP-MRD: Showing NP-Card for Graphiumin H (NP0014098)

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Record Information

Version

2.0

Created at

2021-01-05 23:21:22 UTC

Updated at

2021-07-15 17:16:22 UTC

NP-MRD ID

NP0014098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Graphiumin H

Provided By

NPAtlas

Description

Graphiumin H is found in Graphium. Based on a literature review very few articles have been published on (1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-5-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

 81 85  0  0  0  0            999 V2000
   -8.8598   -0.8979    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.6749    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    0.4006    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.4398    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.6003    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    1.6831    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.4034    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6554   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.1692   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5562    1.3422    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.8114   -0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2262   -1.1799    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.2939   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9871   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.9078   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.3721   -2.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8263    2.4684   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    3.5312   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.6623   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.7848   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    2.6081   -1.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3122    1.0613   -1.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3910    0.5811   -3.6780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1946   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.6054   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7361   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.0180    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0485    1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -0.3512    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6562    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.6706    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -0.5356    3.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -0.6042    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -0.8270    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2008   -0.4167    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.3814    1.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258   -0.8185    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5827   -2.5599    0.3933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -3.2964   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.4553   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7239   -1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.7288   -1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1111   -1.9974    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.5881    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7381   -0.3830    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   -1.4532    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.4934    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    1.2463    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0039    2.4602    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.5972    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765   -1.5567   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.7036   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.5708    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    0.3908   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.3010    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.7553   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.9324    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.3059    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.6660    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    0.5229   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.3432   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    4.3056   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    4.5199   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    3.0406   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.9198   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.6401   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.4539   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.5870   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.0777    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9225    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.3593    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -0.4603    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.8933    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.2916    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.1239    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.6286    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.6478   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -3.5744   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -4.2332   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.2947   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 16  1  0  0  0  0
 43 20  1  0  0  0  0
 42 22  1  0  0  0  0
 37 27  1  0  0  0  0
 34 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  6  0  0  0
 10 56  1  0  0  0  0
 11 57  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 16 61  1  6  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 28 70  1  1  0  0  0
 30 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  6  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 43 81  1  1  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.8598   -0.8979    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.6749    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    0.4006    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.4398    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.6003    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    1.6831    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.4034    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6554   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.1692   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5562    1.3422    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.8114   -0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2262   -1.1799    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.2939   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9871   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.9078   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.3721   -2.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8263    2.4684   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    3.5312   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.6623   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.7848   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    2.6081   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.0613   -1.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3910    0.5811   -3.6780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1946   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.6054   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7361   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.0180    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0485    1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -0.3512    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6562    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.6706    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -0.5356    3.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -0.6042    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -0.8270    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2008   -0.4167    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.3814    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.8185    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5827   -2.5599    0.3933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -3.2964   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.4553   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7239   -1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.7288   -1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1111   -1.9974    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.5881    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7381   -0.3830    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   -1.4532    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.4934    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    1.2463    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0039    2.4602    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.5972    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2698   -1.7036   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5901    1.3010    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.7553   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.9324    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.3059    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.6660    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    0.5229   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.3432   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    4.3056   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    4.5199   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    3.0406   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.9198   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.6401   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.4539   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.5870   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.0777    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9225    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.3593    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -0.4603    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.8933    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.2916    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.1239    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.6286    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.6478   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -3.5744   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -4.2332   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.2947   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 29 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 16  1  0
 43 20  1  0
 42 22  1  0
 37 27  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  1
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 28 70  1  1
 30 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  6
 35 75  1  0
 36 76  1  0
 36 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 43 81  1  1
M  END


  Mrv1652307042107003D          

 81 85  0  0  0  0            999 V2000
   -8.8598   -0.8979    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.6749    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    0.4006    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.4398    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.6003    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    1.6831    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.4034    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6554   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.1692   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5562    1.3422    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.8114   -0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2262   -1.1799    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.2939   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9871   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.9078   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.3721   -2.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8263    2.4684   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    3.5312   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.6623   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.7848   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    2.6081   -1.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3122    1.0613   -1.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3910    0.5811   -3.6780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1946   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.6054   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7361   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.0180    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0485    1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -0.3512    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6562    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.6706    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -0.5356    3.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -0.6042    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -0.8270    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2008   -0.4167    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.3814    1.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258   -0.8185    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5827   -2.5599    0.3933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -3.2964   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.4553   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7239   -1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.7288   -1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1111   -1.9974    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.5881    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7381   -0.3830    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   -1.4532    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.4934    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    1.2463    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0039    2.4602    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.5972    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765   -1.5567   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.7036   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.5708    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    0.3908   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.3010    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.7553   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.9324    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.3059    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.6660    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    0.5229   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.3432   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    4.3056   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    4.5199   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    3.0406   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.9198   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.6401   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.4539   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.5870   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.0777    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9225    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.3593    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -0.4603    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.8933    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.2916    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.1239    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.6286    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.6478   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -3.5744   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -4.2332   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.2947   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 16  1  0  0  0  0
 43 20  1  0  0  0  0
 42 22  1  0  0  0  0
 37 27  1  0  0  0  0
 34 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  6  0  0  0
 10 56  1  0  0  0  0
 11 57  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 16 61  1  6  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 28 70  1  1  0  0  0
 30 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  6  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 43 81  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0014098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-10-8-9-19-13-30(42-5)28(38)32-23-20(15-40-12-11-21(23)34)14-31(32,43-6)29(39)33(30)24(19)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/b16-7+/t17-,18+,21+,22+,23+,24+,26-,30-,31-/m1/s1

> <INCHI_KEY>
DBVGKRIYSSJHML-UBWFRMKNSA-N

> <FORMULA>
C31H38N2O8S2

> <MOLECULAR_WEIGHT>
630.77

> <EXACT_MASS>
630.20695854

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.11135261695408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (2S,3R,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.2438882726666662

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.465144970706927

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.832810775379585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198159514978885

> <JCHEM_POLAR_SURFACE_AREA>
133.68

> <JCHEM_REFRACTIVITY>
166.9434

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (2S,3R,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.8598   -0.8979    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.6749    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    0.4006    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.4398    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.6003    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    1.6831    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.4034    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6554   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.1692   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5562    1.3422    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.8114   -0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2262   -1.1799    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.2939   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9871   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.9078   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.3721   -2.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8263    2.4684   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    3.5312   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.6623   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.7848   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    2.6081   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.0613   -1.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3910    0.5811   -3.6780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1946   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.6054   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7361   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.0180    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0485    1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -0.3512    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6562    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.6706    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -0.5356    3.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -0.6042    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -0.8270    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2008   -0.4167    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.3814    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.8185    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5827   -2.5599    0.3933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -3.2964   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.4553   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7239   -1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.7288   -1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1111   -1.9974    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.5881    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7381   -0.3830    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   -1.4532    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.4934    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    1.2463    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0039    2.4602    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.5972    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765   -1.5567   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.7036   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.5708    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    0.3908   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.3010    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.7553   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.9324    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.3059    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.6660    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    0.5229   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.3432   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    4.3056   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    4.5199   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    3.0406   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.9198   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.6401   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.4539   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.5870   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.0777    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9225    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -0.3593    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -0.4603    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.8933    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.2916    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.1239    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.6286    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.6478   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -3.5744   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -4.2332   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.2947   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 29 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 16  1  0
 43 20  1  0
 42 22  1  0
 37 27  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  1
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 28 70  1  1
 30 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  6
 35 75  1  0
 36 76  1  0
 36 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 43 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      -8.860  -0.898   2.968  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.620  -0.675   2.177  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.406   0.401   1.464  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.463   1.440   1.460  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.197   0.600   0.686  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.086   1.683   0.038  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.106  -0.403   0.620  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.664  -1.655  -0.013  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.967   0.169  -0.215  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.556   1.342   0.428  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.822  -0.811  -0.318  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.226  -1.180   0.999  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.817  -0.294  -1.300  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.521  -0.987  -2.334  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.162   0.908  -1.179  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.207   1.372  -2.137  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.826   2.468  -2.938  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.212   3.531  -3.385  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.199   3.662  -3.059  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.818   2.785  -2.342  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.252   2.608  -1.847  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.312   1.061  -1.972  0.00  0.00           C+0
HETATM   23  S   UNK     0       3.391   0.581  -3.678  0.00  0.00           S+0
HETATM   24  C   UNK     0       3.422  -1.195  -3.870  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.470   0.605  -1.216  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.611   0.736  -1.732  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.405   0.018   0.078  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.223   0.049   1.250  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.304  -0.351   2.336  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.516  -0.656   3.610  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.729  -0.671   4.253  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.991  -0.536   3.684  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.275  -0.604   2.384  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.443  -0.827   1.174  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.201  -0.417   0.090  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.933  -0.381   1.780  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.226  -0.819   0.340  0.00  0.00           C+0
HETATM   38  S   UNK     0       3.583  -2.560   0.393  0.00  0.00           S+0
HETATM   39  C   UNK     0       4.131  -3.296  -1.134  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.066  -0.455  -0.518  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.105  -1.233  -0.519  0.00  0.00           O+0
HETATM   42  N   UNK     0       2.052   0.724  -1.302  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.081   1.729  -1.582  0.00  0.00           C+0
HETATM   44  H   UNK     0      -9.111  -1.997   3.032  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.724  -0.588   4.025  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.738  -0.383   2.548  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.877  -1.453   2.218  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.960   1.493   2.463  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.231   1.246   0.684  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.004   2.460   1.320  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.753  -0.597   1.660  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.777  -1.557  -0.140  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.270  -1.704  -1.054  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.460  -2.571   0.551  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.407   0.391  -1.206  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.590   1.301   0.589  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.282  -1.755  -0.757  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.412  -1.932   0.802  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.805  -0.306   1.501  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.031  -1.666   1.604  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.128   0.523  -2.890  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.893   2.343  -3.157  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.688   4.306  -3.974  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.784   4.520  -3.418  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.984   3.041  -2.499  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.287   2.920  -0.802  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.805  -1.640  -3.088  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.023  -1.454  -4.899  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.461  -1.587  -3.841  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.592   1.078   1.517  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.671  -0.923   4.220  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.796  -0.359   4.379  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.359  -0.460   2.232  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.135  -1.893   1.127  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.829   0.292   0.379  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.285  -1.124   2.290  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.519   0.629   1.746  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.781  -2.648  -1.743  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.260  -3.574  -1.760  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.716  -4.233  -0.988  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.831   2.295  -0.586  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   51                                             
CONECT    8    7   52   53   54                                             
CONECT    9    7   10   11   55                                             
CONECT   10    9   56                                                       
CONECT   11    9   12   13   57                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   43   61                                             
CONECT   17   16   18   62                                                  
CONECT   18   17   19   63                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   25   42                                             
CONECT   23   22   24                                                       
CONECT   24   23   67   68   69                                             
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29   34   70                                             
CONECT   29   28   30   36                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   28   74                                             
CONECT   35   34   75                                                       
CONECT   36   29   37   76   77                                             
CONECT   37   36   38   40   27                                             
CONECT   38   37   39                                                       
CONECT   39   38   78   79   80                                             
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   22                                                  
CONECT   43   42   16   20   81                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -8.8598   -0.8979    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.6749    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    0.4006    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.4398    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.6003    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    1.6831    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.4034    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6644   -1.6554   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.1692   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5562    1.3422    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2262   -1.1799    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.2939   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9871   -2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.9078   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1989    3.6623   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.7848   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    2.6081   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.0613   -1.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3910    0.5811   -3.6780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -1.1946   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.6054   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7361   -1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.0180    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    0.0485    1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -0.3512    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6562    3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.6706    4.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2750   -0.6042    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -0.8270    1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2008   -0.4167    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.3814    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.8185    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5827   -2.5599    0.3933 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -3.2964   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.4553   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.2327   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7239   -1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.7288   -1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0039    2.4602    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.5972    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4070    0.3908   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.3010    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.7553   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.9324    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.3059    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2874    2.9198   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.6401   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.4539   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -1.5870   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6709   -0.9225    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3590   -0.4603    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.8933    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.2916    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.1239    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2598   -3.5744   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8310    2.2947   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 34 28  1  0
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  1 45  1  0
  1 46  1  0
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  4 48  1  0
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  4 50  1  0
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 43 81  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,11R,14S,15S)-15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator
(1R,4S,5S,11R,14S,15S)-15-Hydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate	Generator
(1R,4S,5S,11R,14S,15S)-15-Hydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator

Chemical Formula

C₃₁H₃₈N₂O₈S₂

Average Mass

630.7700 Da

Monoisotopic Mass

630.20696 Da

IUPAC Name

(1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (2S,3R,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@@]12CC3=CC=C[C@H](OC(=O)C(C)C(O)C(C)C(=O)C(\C)=C\C)[C@H]3N1C(=O)[C@@]1(CC3=COC=C[C@H](O)[C@H]3N1C2=O)SC

InChI Identifier

InChI=1S/C31H38N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-10-8-9-19-13-30(42-5)28(38)32-23-20(15-40-12-11-21(23)34)14-31(32,43-6)29(39)33(30)24(19)22/h7-12,15,17-18,21-24,26,34,36H,13-14H2,1-6H3/b16-7+/t17?,18?,21-,22-,23-,24-,26?,30+,31+/m0/s1

InChI Key

DBVGKRIYSSJHML-UBWFRMKNSA-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
Graphium	NPAtlas	25899125

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	2.22	ALOGPS
logP	3.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.94 m³·mol⁻¹	ChemAxon
Polarizability	66.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006437

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Graphiumin H (NP0014098)

MOL for NP0014098 (Graphiumin H)

3D MOL for NP0014098 (Graphiumin H)

3D SDF for NP0014098 (Graphiumin H)

3D-SDF for NP0014098 (Graphiumin H)

PDB for NP0014098 (Graphiumin H)

3D PDB for NP0014098 (Graphiumin H)

SMILES for NP0014098 (Graphiumin H)

INCHI for NP0014098 (Graphiumin H)

Structure for NP0014098 (Graphiumin H)

3D Structure for NP0014098 (Graphiumin H)