NP-MRD: Showing NP-Card for Veraguamide A (NP0009875)

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Record Information

Version

2.0

Created at

2021-01-05 19:35:12 UTC

Updated at

2021-07-15 17:04:30 UTC

NP-MRD ID

NP0009875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Veraguamide A

Provided By

NPAtlas

Description

Veraguamide A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Veraguamide A is found in Oscillatoria margaritifera. Veraguamide A was first documented in 2011 (PMID: 21488639). Based on a literature review very few articles have been published on Veraguamide A (PMID: 22858902).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

109110  0  0  0  0            999 V2000
   -6.2100    1.2982   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    2.0111   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8941    1.3010   -1.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0818    0.0084   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    1.1491   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9132    0.4037    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.5907    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.5040    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.9437    0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5197   -2.6998    0.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2278   -4.0365    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -2.7319    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -2.6376    1.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.2212    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.7913    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.8228    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.9314    0.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1585   -4.2857   -0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9736   -5.2854    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -4.5448   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.8119   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.7225   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.1795   -1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -2.1489   -0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5503   -3.3485   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.9927   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6610   -1.0935   -1.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7552   -0.0716   -1.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8867   -0.2107   -0.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8930    0.8235   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305    1.6882   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419    2.9959   -1.5708 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.1469    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9952    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.7495    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.4263    0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7786    3.2508    1.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0258    2.8310    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    4.7155    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.9438    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.8115    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    3.5758    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.7320    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    3.1254   -0.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3682    3.9019   -1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0645    5.2204   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1129    4.9283   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0223    3.4990    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    2.5257    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    2.9025    1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    1.8797   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.2782   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.3445    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    2.1724   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    3.0302   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.9690   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -0.6611   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5214   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    0.2298   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.7324   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.8041    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -2.0968   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -4.0380   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -4.4429   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -4.8013    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -3.6708    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.8322    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -2.7981    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.6674    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -4.2892    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -3.2366    3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -2.9399   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -4.5447    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -4.9028    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -6.2154    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -5.6216   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -3.7360   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -5.5431   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -4.7221   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.8688   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -2.4247    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -3.5370   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -4.2728   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -3.2521   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.3777    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -2.0780   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.8768   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    0.9657   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.2904   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -1.1841   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.1420    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.5295   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    3.0966    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    1.7900    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    3.4788    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.0429   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    5.1951    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    4.8959   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    5.2368    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.7792    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.9353    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    3.7286    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.0271   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    4.0130   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    3.3753   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    5.5540   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    6.0049   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    5.2467   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    5.5040    0.7834 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 48 44  1  0  0  0  0
  1 51  1  0  0  0  0
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  3 56  1  6  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
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  9 61  1  6  0  0  0
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 14 69  1  0  0  0  0
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 41100  1  0  0  0  0
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 47109  1  0  0  0  0
M  END

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   -6.2100    1.2982   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    2.0111   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    1.3010   -1.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0818    0.0084   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    1.1491   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9132    0.4037    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.5907    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.5040    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.9437    0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5197   -2.6998    0.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2278   -4.0365    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -2.7319    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -2.6376    1.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.2212    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.7913    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9736   -5.2854    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -4.5448   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.8119   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.7225   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.1795   -1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -2.1489   -0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5503   -3.3485   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.9927   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6610   -1.0935   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.0716   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -0.2107   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930    0.8235   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305    1.6882   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419    2.9959   -1.5708 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120353D          

109110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C#CBr

> <INCHI_IDENTIFIER>
InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
WWYBIFCBAWCPFI-AVCHBABLSA-N

> <FORMULA>
C37H59BrN4O8

> <MOLECULAR_WEIGHT>
767.803

> <EXACT_MASS>
766.351628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.79124534188503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-16-[(2S)-butan-2-yl]-2,7,12-trimethyl-3,10,13-tris(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.989100000000001

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.702359970743487

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360317390441399

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0963269675940257

> <JCHEM_POLAR_SURFACE_AREA>
142.63000000000002

> <JCHEM_REFRACTIVITY>
191.09030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-16-[(2S)-butan-2-yl]-3,10,13-triisopropyl-2,7,12-trimethyl-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
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    2.8138    5.1951    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    4.8959   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    5.2368    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.7792    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.9353    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    3.7286    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.0271   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    4.0130   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    3.3753   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    5.5540   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    6.0049   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    5.2467   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    5.5040    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  3  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49  5  1  0
 48 44  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  9 61  1  6
 10 62  1  6
 11 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 17 72  1  6
 18 73  1  1
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 24 81  1  1
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  1
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 36 92  1  6
 37 93  1  1
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 41100  1  0
 41101  1  0
 41102  1  0
 44103  1  6
 45104  1  0
 45105  1  0
 46106  1  0
 46107  1  0
 47108  1  0
 47109  1  0
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      -6.210   1.298  -0.447  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.183   2.011  -1.251  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.894   1.301  -1.467  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.082   0.008  -2.180  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.098   1.149  -0.162  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.913   0.404   0.709  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.606  -0.591   1.564  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.591  -0.504   2.806  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.245  -1.944   0.990  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.520  -2.700   0.683  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.228  -4.037   0.104  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.502  -2.732   1.815  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.331  -2.638   1.847  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.769  -3.221   3.127  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.972  -2.791   1.520  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.061  -2.823   2.423  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.444  -2.931   0.120  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.159  -4.286  -0.033  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.974  -5.285   0.290  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.435  -4.545  -1.521  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.394  -1.812  -0.214  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.703  -1.722  -0.710  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.824  -1.180  -1.886  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.966  -2.149  -0.100  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.550  -3.349  -0.789  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.000  -0.993  -0.116  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.661  -1.093  -1.487  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.755  -0.072  -1.702  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.887  -0.211  -0.733  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.893   0.824  -0.996  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.730   1.688  -1.226  0.00  0.00           C+0
HETATM   32 Br   UNK     0      10.042   2.996  -1.571  0.00  0.00          Br+0
HETATM   33  O   UNK     0       3.365   0.147   0.181  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.865   0.995   1.053  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.569   0.750   2.287  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.555   2.426   0.712  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.779   3.251   1.100  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.026   2.831   0.360  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.583   4.715   0.792  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.393   2.944   1.413  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.421   2.812   2.886  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.273   3.576   0.866  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.013   4.732   1.367  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.643   3.125  -0.204  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.368   3.902  -1.482  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.065   5.220  -1.158  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.113   4.928  -0.163  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.022   3.499   0.049  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.015   2.526   0.438  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.824   2.902   1.325  0.00  0.00           O+0
HETATM   51  H   UNK     0      -7.175   1.880  -0.585  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.457   0.278  -0.783  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.039   1.345   0.648  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.630   2.172  -2.276  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.066   3.030  -0.833  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.283   1.969  -2.148  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.189  -0.661  -2.041  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.021  -0.521  -1.981  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.099   0.230  -3.290  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.114   0.732  -0.362  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.761  -1.804   0.001  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.011  -2.097  -0.141  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.419  -4.038  -0.643  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.120  -4.443  -0.479  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.088  -4.801   0.900  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.388  -3.671   2.398  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.484  -1.832   2.427  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.547  -2.798   1.381  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.576  -2.667   3.603  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.009  -4.289   2.944  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.932  -3.237   3.862  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.336  -2.940  -0.586  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.969  -4.545   0.627  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.648  -4.903   1.077  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.534  -6.215   0.729  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.496  -5.622  -0.627  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.969  -3.736  -2.010  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.944  -5.543  -1.559  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.581  -4.722  -1.992  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.099  -0.869  -0.057  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.870  -2.425   0.975  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.609  -3.537  -0.477  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.022  -4.273  -0.485  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.446  -3.252  -1.885  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.799  -1.378   0.575  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.135  -2.078  -1.667  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.926  -0.877  -2.282  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.402   0.966  -1.768  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.198  -0.290  -2.727  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.435  -1.184  -0.944  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.603  -0.142   0.323  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.451   2.530  -0.391  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.019   3.097   2.178  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.307   1.790   0.576  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.885   3.479   0.666  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.878   3.043  -0.721  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.814   5.195   1.406  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.341   4.896  -0.270  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.538   5.237   1.006  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.413   2.779   3.311  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.846   1.935   3.236  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.932   3.729   3.338  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.563   2.027  -0.388  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.692   4.013  -1.713  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.911   3.375  -2.316  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.491   5.554  -2.137  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.327   6.005  -0.887  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.102   5.247  -0.612  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.087   5.504   0.783  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4    5   56                                             
CONECT    4    3   57   58   59                                             
CONECT    5    3    6   49   60                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   61                                             
CONECT   10    9   11   12   62                                             
CONECT   11   10   63   64   65                                             
CONECT   12   10   66   67   68                                             
CONECT   13    9   14   15                                                  
CONECT   14   13   69   70   71                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   72                                             
CONECT   18   17   19   20   73                                             
CONECT   19   18   74   75   76                                             
CONECT   20   18   77   78   79                                             
CONECT   21   17   22   80                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   81                                             
CONECT   25   24   82   83   84                                             
CONECT   26   24   27   33   85                                             
CONECT   27   26   28   86   87                                             
CONECT   28   27   29   88   89                                             
CONECT   29   28   30   90   91                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40   92                                             
CONECT   37   36   38   39   93                                             
CONECT   38   37   94   95   96                                             
CONECT   39   37   97   98   99                                             
CONECT   40   36   41   42                                                  
CONECT   41   40  100  101  102                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48  103                                             
CONECT   45   44   46  104  105                                             
CONECT   46   45   47  106  107                                             
CONECT   47   46   48  108  109                                             
CONECT   48   47   49   44                                                  
CONECT   49   48   50    5                                                  
CONECT   50   49                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  220    0
END

RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   -6.2100    1.2982   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    2.0111   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    1.3010   -1.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0818    0.0084   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    1.1491   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9132    0.4037    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.5907    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.5040    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.9437    0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5197   -2.6998    0.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2278   -4.0365    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -2.7319    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -2.6376    1.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.2212    3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.7913    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.8228    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.9314    0.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1585   -4.2857   -0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9736   -5.2854    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -4.5448   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.8119   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.7225   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.1795   -1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -2.1489   -0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5503   -3.3485   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.9927   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6610   -1.0935   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.0716   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7305    1.6882   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0419    2.9959   -1.5708 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.1469    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5690    0.7495    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.4263    0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7786    3.2508    1.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0258    2.8310    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    4.7155    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.9438    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    2.8115    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    3.5758    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.7320    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1129    4.9283   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8455    1.9353    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    3.7286    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₉BrN₄O₈

Average Mass

767.8030 Da

Monoisotopic Mass

766.35163 Da

IUPAC Name

(3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-16-[(2S)-butan-2-yl]-2,7,12-trimethyl-3,10,13-tris(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

Traditional Name

(3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-16-[(2S)-butan-2-yl]-3,10,13-triisopropyl-2,7,12-trimethyl-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1

InChI Key

WWYBIFCBAWCPFI-AVCHBABLSA-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
Oscillatoria margaritifera	NPAtlas	21446699

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Haloacetylene or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organobromide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:67330 )

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	4.36	ALOGPS
logP	4.99	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.09 m³·mol⁻¹	ChemAxon
Polarizability	79.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019992

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26341345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mevers E, Liu WT, Engene N, Mohimani H, Byrum T, Pevzner PA, Dorrestein PC, Spadafora C, Gerwick WH: Cytotoxic veraguamides, alkynyl bromide-containing cyclic depsipeptides from the marine cyanobacterium cf. Oscillatoria margaritifera. J Nat Prod. 2011 May 27;74(5):928-36. doi: 10.1021/np200077f. Epub 2011 Apr 13. [PubMed:21488639 ]
Wang D, Jia X, Zhang A: Total synthesis of the proposed structure of cyclic hexadepsipeptide veraguamide A. Org Biomol Chem. 2012 Sep 21;10(35):7027-30. doi: 10.1039/c2ob26002f. Epub 2012 Aug 2. [PubMed:22858902 ]

Showing NP-Card for Veraguamide A (NP0009875)

MOL for NP0009875 (Veraguamide A)

3D MOL for NP0009875 (Veraguamide A)

3D SDF for NP0009875 (Veraguamide A)

3D-SDF for NP0009875 (Veraguamide A)

PDB for NP0009875 (Veraguamide A)

3D PDB for NP0009875 (Veraguamide A)

SMILES for NP0009875 (Veraguamide A)

INCHI for NP0009875 (Veraguamide A)

Structure for NP0009875 (Veraguamide A)

3D Structure for NP0009875 (Veraguamide A)