NP-MRD: Showing NP-Card for Kahalalide A (NP0079961)

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Record Information

Version

2.0

Created at

2022-04-29 01:01:30 UTC

Updated at

2022-04-29 01:01:30 UTC

NP-MRD ID

NP0079961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kahalalide A

Description

(2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-5,8,11,14,17-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-2-methylbutanimidic acid 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. Kahalalide A is found in Elysia rufescens. Based on a literature review very few articles have been published on (2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-5,8,11,14,17-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-2-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203012D          

 64 66  0  0  1  0            999 V2000
    4.2398   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -6.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -7.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1599   -7.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -5.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -6.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -7.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -7.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -7.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -8.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2903   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -8.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
  1 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 20 28  1  6  0  0  0
 19 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  6  0  0  0
 15 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 11 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
  7 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
  3 62  1  6  0  0  0
 62 63  1  0  0  0  0
 62 64  1  1  0  0  0
M  END

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
    9.9336   -0.1234    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    1.0541    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    1.8774    0.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6771    3.0517    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244    1.0787    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.2097    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    0.1723    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -0.5675    0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9051   -2.0318    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -2.4262   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543   -2.5815   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -2.9565   -2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -3.1903   -3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -3.0340   -3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -2.6597   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   -0.0713   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    0.3495   -1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.0816    0.2473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.3905   -0.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8105    1.7931   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    2.5966   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.4127    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    2.3674    1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3031    3.6793    3.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1401    4.0405    3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.3273    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0927    1.8909   -0.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4055    1.8667   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9930   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.1690   -2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    5.2391   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    5.1124   -3.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4169    3.9699   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    2.9233   -2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672    1.8072    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    2.8752    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.6470    1.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.6860    0.6031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0374   -1.0408   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6421    0.1371    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4349   -1.4737   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -1.7127    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2274   -2.4758   -1.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5801   -3.3780   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -4.7178   -2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.0456   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5552   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.3101   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.6095   -0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7985   -1.0853    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.1883   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029   -0.8653    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804   -0.5246    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456    1.7200    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    0.7446    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    2.3170   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    3.9006    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3949    0.0410   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -0.3905    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7123   -2.4448    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0983   -2.5619   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.4320    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7154    3.0666    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.3679    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    1.6574    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.0327    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5170    5.6540    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203012D          

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 62 64  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-/m0/s1

> <INCHI_KEY>
WEBZVDAMOOBHRC-VDKRLORASA-N

> <FORMULA>
C46H67N7O11

> <MOLECULAR_WEIGHT>
894.08

> <EXACT_MASS>
893.489856005

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.78361157022972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-phenylethyl]-2-methylbutanamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.886876416666665

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651417555055946

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.237660478319802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371203743366836

> <JCHEM_POLAR_SURFACE_AREA>
270.46

> <JCHEM_REFRACTIVITY>
234.08960000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-phenylethyl]-2-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.914 -12.455   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.697 -11.512   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.438 -13.920   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.898 -13.920   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.423 -12.455   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.289 -11.182   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.651 -12.291   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.618 -13.830   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.934 -14.629   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.267 -14.571   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.344 -15.166   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.875 -15.005   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.717 -16.573   0.000  0.00  0.00           O+0
CONECT    1    2    3   25                                                  
CONECT    2    1                                                            
CONECT    3    1    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   58                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24    1                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   20                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   15   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   11   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58    7   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    3   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-5,8,11,14,17-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-2-methylbutanimidate	Generator

Chemical Formula

C₄₆H₆₇N₇O₁₁

Average Mass

894.0800 Da

Monoisotopic Mass

893.48986 Da

IUPAC Name

(2S)-N-[(1R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-phenylethyl]-2-methylbutanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O

InChI Identifier

InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-/m0/s1

InChI Key

WEBZVDAMOOBHRC-VDKRLORASA-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
Elysia rufescens	Animalia	KNApSAcK

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
Macrolactam
Alpha-amino acid ester
Amphetamine or derivatives
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	1.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.46 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	234.09 m³·mol⁻¹	ChemAxon
Polarizability	93.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

162978403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kahalalide A (NP0079961)

MOL for NP0079961 (Kahalalide A)

3D MOL for NP0079961 (Kahalalide A)

3D SDF for NP0079961 (Kahalalide A)

3D-SDF for NP0079961 (Kahalalide A)

PDB for NP0079961 (Kahalalide A)

3D PDB for NP0079961 (Kahalalide A)

SMILES for NP0079961 (Kahalalide A)

INCHI for NP0079961 (Kahalalide A)

Structure for NP0079961 (Kahalalide A)

3D Structure for NP0079961 (Kahalalide A)