NP-MRD: Showing NP-Card for (-)-Largamide B (NP0073894)

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Record Information

Version

2.0

Created at

2022-04-28 19:06:37 UTC

Updated at

2022-04-28 19:06:38 UTC

NP-MRD ID

NP0073894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Largamide B

Description

MLS003235792 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. (-)-Largamide B is found in Lyngbya confervoides. Based on a literature review very few articles have been published on MLS003235792.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221062D          

 66 68  0  0  1  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    1.6500    0.0000 C   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
   -5.7158    1.6500    0.0000 N   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
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   -4.2868    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   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
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    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 22 24  1  6  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 40  1  1  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 49 52  1  0  0  0  0
 44 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -2.4049   -7.4568    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -6.3503    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -5.2980   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -5.4325   -1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -4.5398   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -4.7721   -2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -3.2273   -1.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8015   -2.3161   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -3.4704   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282221062D          

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M  END
> <DATABASE_ID>
NP0073894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](CCC(O)=O)NC(=O)\C(NC(=O)[C@H](C)NC1=O)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C46H61N7O13/c1-8-25(5)39(58)52-37(24(3)4)44(63)51-35(23-29-15-19-31(55)20-16-29)43(62)53-38-27(7)66-46(65)34(12-10-11-28-13-17-30(54)18-14-28)50-42(61)33(21-22-36(56)57)49-41(60)32(9-2)48-40(59)26(6)47-45(38)64/h8-9,13-20,24,26-27,33-35,37-38,54-55H,10-12,21-23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,58)(H,53,62)(H,56,57)/b25-8+,32-9-/t26-,27+,33+,34-,35-,37-,38-/m0/s1

> <INCHI_KEY>
UEOZXYXDYDODOQ-LWSXGMMVSA-N

> <FORMULA>
C46H61N7O13

> <MOLECULAR_WEIGHT>
920.03

> <EXACT_MASS>
919.432735052

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.85127345295105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.065094926000001

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.408729520798708

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9455868445072095

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440817459756837

> <JCHEM_POLAR_SURFACE_AREA>
307.7599999999999

> <JCHEM_REFRACTIVITY>
239.15440000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.907  -0.294   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -13.337  -0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -10.669   3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -17.338   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -14.670   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    3   23                                                  
CONECT    2    1                                                            
CONECT    3    1    4   41                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22    1                                                       
CONECT   24   22                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40    4                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   44   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   56   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₁N₇O₁₃

Average Mass

920.0300 Da

Monoisotopic Mass

919.43274 Da

IUPAC Name

3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](CCC(O)=O)NC(=O)\C(NC(=O)[C@H](C)NC1=O)=C\C

InChI Identifier

InChI=1S/C46H61N7O13/c1-8-25(5)39(58)52-37(24(3)4)44(63)51-35(23-29-15-19-31(55)20-16-29)43(62)53-38-27(7)66-46(65)34(12-10-11-28-13-17-30(54)18-14-28)50-42(61)33(21-22-36(56)57)49-41(60)32(9-2)48-40(59)26(6)47-45(38)64/h8-9,13-20,24,26-27,33-35,37-38,54-55H,10-12,21-23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,58)(H,53,62)(H,56,57)/b25-8+,32-9-/t26-,27+,33+,34-,35-,37-,38-/m0/s1

InChI Key

UEOZXYXDYDODOQ-LWSXGMMVSA-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
Lyngbya confervoides	LOTUS Database	35616633

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
Tyrosine or derivatives
Phenylalanine or derivatives
Macrolide lactam
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Lactam
Lactone
Carboxamide group
Carboxylic acid ester
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.42	ALOGPS
logP	2.07	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	307.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	239.15 m³·mol⁻¹	ChemAxon
Polarizability	94.85 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

34232843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51360488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Largamide B (NP0073894)

MOL for NP0073894 ((-)-Largamide B)

3D MOL for NP0073894 ((-)-Largamide B)

3D SDF for NP0073894 ((-)-Largamide B)

3D-SDF for NP0073894 ((-)-Largamide B)

PDB for NP0073894 ((-)-Largamide B)

3D PDB for NP0073894 ((-)-Largamide B)

SMILES for NP0073894 ((-)-Largamide B)

INCHI for NP0073894 ((-)-Largamide B)

Structure for NP0073894 ((-)-Largamide B)

3D Structure for NP0073894 ((-)-Largamide B)