NP-MRD: Showing NP-Card for Verticillin D (NP0001637)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:39 UTC

Updated at

2024-09-03 04:22:39 UTC

NP-MRD ID

NP0001637

Natural Product DOI

https://doi.org/10.57994/2927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verticillin D

Provided By

NPAtlas

Description

Verticillin D is found in Bionectra byssicola F120, Gliocladium catenulatum and Gliocladium. Based on a literature review very few articles have been published on (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R)-2-hydroxy-14-(1-hydroxyethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14-(1-hydroxyethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-triene-13,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

 82 91  0  0  0  0            999 V2000
    7.6208    1.5591    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.5982   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5113   -0.7115    0.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.1470    1.4873 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.2822    0.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6936    1.7743    1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    7.6208    1.5591    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2586    0.9373    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    2.3664    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    1.6286   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    2.8448   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    3.3575   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    1.9104    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.7787    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572    2.1238   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.3702    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.9093   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.7946   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2503   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.3960   -3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -2.7552    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -4.8630    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -5.3264   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -3.6415   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0025   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.8938   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  6
 31 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 14 40  1  1
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 10  4  1  0
 47 14  1  0
  4 49  1  6
 48  7  1  0
 23 15  1  0
 33 24  1  0
 45 40  1  0
 38 15  1  0
 21 16  1  0
 36 27  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  1
 13 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  6
 28 67  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  1
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 46 81  1  0
 47 82  1  6
M  END


  Mrv1652307012117043D          

 82 91  0  0  0  0            999 V2000
    7.6208    1.5591    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.5982   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    0.6973   -1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.0362   -0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5113   -0.7115    0.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.1470    1.4873 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.2822    0.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3743    1.4742    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.1509    2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.7743    1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    2.7874    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.2306    1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898    1.5137    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.5185    0.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496   -0.4587   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5480   -0.9065    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -2.1255    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -2.2853    2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -1.1712    3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.0672    2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.2138    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.3973    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.9482   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5226    0.7997   -1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.6263   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    2.8694   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    1.0128   -1.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0793    1.8963   -1.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1687    2.2436   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.3889   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    0.7108   -3.6778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.2644   -3.5555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.5070   -1.7379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121   -1.1308   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -2.3420   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -0.3000   -1.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -0.8223   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.2343   -1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5402   -1.4568   -2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.8819    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -2.8836    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -4.0969    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -4.3792   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -3.4136   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.2006   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.0862   -1.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.0628   -1.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7837    0.4598   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.9368   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    1.2846   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    0.8412    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    2.6013    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    1.2323   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.5552   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496   -0.0372   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4148    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.6003    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    3.3654    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.3179    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    2.1475    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -3.0584    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -3.2734    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -1.3023    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.9373    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    2.3664    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    1.6286   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    2.8448   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    3.3575   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    1.9104    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.7787    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572    2.1238   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.3702    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.9093   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.7946   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2503   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.3960   -3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -2.7552    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -4.8630    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -5.3264   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -3.6415   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0025   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.8938   -1.6107 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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  1  0  0  0  0
 49 50  2  0  0  0  0
 10  4  1  0  0  0  0
 47 14  1  0  0  0  0
  4 49  1  6  0  0  0
 48  7  1  0  0  0  0
 23 15  1  0  0  0  0
 33 24  1  0  0  0  0
 45 40  1  0  0  0  0
 38 15  1  0  0  0  0
 21 16  1  0  0  0  0
 36 27  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  6  0  0  0
  3 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  1  0  0  0
 13 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  1  0  0  0
 39 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
 44 80  1  0  0  0  0
 46 81  1  0  0  0  0
 47 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0001637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]12SS[C@@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-14,19-22,33-34,39-42H,1-4H3/t13-,14+,19-,20-,21+,22+,27+,28+,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
SYHNGIDZSPMVHV-DZADELACSA-N

> <FORMULA>
C32H32N6O8S4

> <MOLECULAR_WEIGHT>
756.88

> <EXACT_MASS>
756.11644671

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
72.46263183671483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-[(1R)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.717849190666667

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.287528078751176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.768683272547854

> <JCHEM_PKA_STRONGEST_BASIC>
2.2359530066628466

> <JCHEM_POLAR_SURFACE_AREA>
186.22

> <JCHEM_REFRACTIVITY>
188.6364

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-[(1R)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 91  0  0  0  0  0  0  0  0999 V2000
    7.6208    1.5591    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.5982   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    0.6973   -1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.0362   -0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5113   -0.7115    0.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.1470    1.4873 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.2822    0.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3743    1.4742    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.1509    2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.7743    1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    2.7874    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.2306    1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898    1.5137    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.5185    0.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496   -0.4587   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5480   -0.9065    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -2.1255    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -2.2853    2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -1.1712    3.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.0672    2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.2138    1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.3973    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.9482   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5226    0.7997   -1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.6263   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    2.8694   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    1.0128   -1.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0793    1.8963   -1.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1687    2.2436   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.3889   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156    0.7108   -3.6778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.2644   -3.5555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.5070   -1.7379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121   -1.1308   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -2.3420   -1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -0.3000   -1.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -0.8223   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.2343   -1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5402   -1.4568   -2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.8819    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -2.8836    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -4.0969    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -4.3792   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -3.4136   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.2006   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.0862   -1.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.0628   -1.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7837    0.4598   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.9368   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    1.2846   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    0.8412    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    2.6013    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    1.2323   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.5552   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496   -0.0372   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4148    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.6003    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    3.3654    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.3179    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    2.1475    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -3.0584    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -3.2734    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -1.3023    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.9373    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    2.3664    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    1.6286   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084    2.8448   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    3.3575   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    1.9104    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.7787    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9572    2.1238   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.3702    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.9093   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.7946   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2503   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.3960   -3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -2.7552    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -4.8630    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -5.3264   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -3.6415   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0025   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    0.8938   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  6
 31 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 14 40  1  1
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 10  4  1  0
 47 14  1  0
  4 49  1  6
 48  7  1  0
 23 15  1  0
 33 24  1  0
 45 40  1  0
 38 15  1  0
 21 16  1  0
 36 27  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  1
 13 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  6
 28 67  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  1
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 46 81  1  0
 47 82  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.621   1.559   0.098  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.375   1.598  -0.757  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.648   0.697  -1.824  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.210   1.036  -0.059  0.00  0.00           C+0
HETATM    5  S   UNK     0       5.511  -0.712   0.460  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.646  -1.147   1.487  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.668   0.282   0.945  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.374   1.474   1.521  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.760   2.151   2.381  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.694   1.774   1.067  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.515   2.787   1.688  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.222   0.231   1.243  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.790   1.514   1.403  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.689  -0.519   0.047  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.750  -0.459  -0.187  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.548  -0.907   0.997  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.864  -2.126   1.553  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.648  -2.285   2.684  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.151  -1.171   3.301  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.854   0.067   2.767  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.076   0.214   1.645  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.724   1.397   0.938  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.291   0.948  -0.387  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.523   0.800  -1.143  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.652   1.626  -1.393  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.613   2.869  -1.209  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.941   1.013  -1.891  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.079   1.896  -1.651  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.169   2.244  -0.194  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.271   1.389  -2.098  0.00  0.00           O+0
HETATM   31  S   UNK     0      -4.616   0.711  -3.678  0.00  0.00           S+0
HETATM   32  S   UNK     0      -2.680  -0.264  -3.555  0.00  0.00           S+0
HETATM   33  C   UNK     0      -2.535  -0.507  -1.738  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.812  -1.131  -1.322  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.840  -2.342  -1.020  0.00  0.00           O+0
HETATM   36  N   UNK     0      -4.994  -0.300  -1.282  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.190  -0.822  -0.630  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.304  -1.234  -1.339  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.540  -1.457  -2.421  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.241  -1.882   0.138  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.261  -2.884   1.077  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.876  -4.097   0.887  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.522  -4.379  -0.284  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.533  -3.414  -1.250  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.915  -2.201  -1.052  0.00  0.00           C+0
HETATM   46  N   UNK     0       1.889  -1.086  -1.927  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.523   0.063  -1.095  0.00  0.00           C+0
HETATM   48  N   UNK     0       2.784   0.460  -0.498  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.023   0.937  -0.994  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.183   1.285  -2.188  0.00  0.00           O+0
HETATM   51  H   UNK     0       7.571   0.841   0.917  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.864   2.601   0.379  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.520   1.232  -0.510  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.153   2.555  -1.212  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.250  -0.037  -1.501  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.378   2.415   2.243  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.783   3.600   0.950  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.916   3.365   2.461  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.061  -0.318   2.194  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.056   2.147   0.715  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.521  -3.058   1.113  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.856  -3.273   3.067  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.762  -1.302   4.184  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.259   0.937   3.265  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.763   2.366   1.256  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.648   1.629  -0.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.908   2.845  -2.220  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.066   3.357  -0.032  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.116   1.910   0.279  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.334   1.779   0.384  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.957   2.124  -2.015  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.389  -0.370   0.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.035  -1.909  -0.433  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.064  -0.795  -1.325  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.651  -2.250  -0.973  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.938  -1.396  -3.301  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.791  -2.755   2.064  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.869  -4.863   1.652  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.022  -5.326  -0.478  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.051  -3.642  -2.187  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.077  -1.002  -2.943  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.094   0.894  -1.611  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3    4   54                                             
CONECT    3    2   55                                                       
CONECT    4    2    5   10   49                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   48                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11    4                                                  
CONECT   11   10   56   57   58                                             
CONECT   12    7   13   14   59                                             
CONECT   13   12   60                                                       
CONECT   14   12   15   40   47                                             
CONECT   15   14   16   23   38                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   15   66                                             
CONECT   24   23   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31   36                                             
CONECT   28   27   29   30   67                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   71                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38   24                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   27                                                  
CONECT   37   36   72   73   74                                             
CONECT   38   33   39   15   75                                             
CONECT   39   38   76                                                       
CONECT   40   14   41   45                                                  
CONECT   41   40   42   77                                                  
CONECT   42   41   43   78                                                  
CONECT   43   42   44   79                                                  
CONECT   44   43   45   80                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   47   81                                                  
CONECT   47   46   48   14   82                                             
CONECT   48   47   49    7                                                  
CONECT   49   48   50    4                                                  
CONECT   50   49                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  182    0
END

RDKit          3D

82 91  0  0  0  0  0  0  0  0999 V2000
    7.6208    1.5591    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6936    1.7743    1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    2.7874    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.2306    1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898    1.5137    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0562    2.1475    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 82  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂N₆O₈S₄

Average Mass

756.8800 Da

Monoisotopic Mass

756.11645 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-[(1R)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])[H])[C@@]12SS[C@@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N2C([H])([H])[H]

InChI Identifier

InChI=1S/C32H32N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-14,19-22,33-34,39-42H,1-4H3/t13-,14+,19-,20-,21+,22+,27+,28+,29+,30-,31+,32-/m0/s1

InChI Key

SYHNGIDZSPMVHV-DZADELACSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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
Bionectra byssicola F120	-	KNApSAcK
Clonostachys rosea f. catenulata	Fungi	KNApSAcK
Gliocladium	NPAtlas	10346956
rosea		Not Available

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	2.34	ALOGPS
logP	1.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	188.64 m³·mol⁻¹	ChemAxon
Polarizability	72.46 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012742

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Verticillin D (NP0001637)

MOL for NP0001637 (Verticillin D)

3D MOL for NP0001637 (Verticillin D)

3D SDF for NP0001637 (Verticillin D)

3D-SDF for NP0001637 (Verticillin D)

PDB for NP0001637 (Verticillin D)

3D PDB for NP0001637 (Verticillin D)

SMILES for NP0001637 (Verticillin D)

INCHI for NP0001637 (Verticillin D)

Structure for NP0001637 (Verticillin D)

3D Structure for NP0001637 (Verticillin D)