NP-MRD: Showing NP-Card for halichondamide A (NP0332808)

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Record Information

Version

2.0

Created at

2024-04-20 04:45:13 UTC

Updated at

2024-09-16 20:05:30 UTC

NP-MRD ID

NP0332808

Natural Product DOI

https://doi.org/10.57994/2082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halichondamide A

Description

Halichondamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on halichondamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03262321552D          

 90 96  0  0  1  0            999 V2000
    1.4515    3.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 03262321552D          

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    1.4515    3.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6895    3.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0390    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    4.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    2.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2821    1.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.4328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1836    0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
 36 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  2  0  0  0  0
 44 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 59 64  1  1  0  0  0
 64 65  1  0  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 64 74  2  0  0  0  0
 57 75  2  0  0  0  0
 42 76  2  0  0  0  0
 29 77  2  0  0  0  0
 22 78  2  0  0  0  0
 15 79  2  0  0  0  0
 80  2  1  0  0  0  0
 80 81  1  6  0  0  0
 81 82  1  0  0  0  0
 83 82  1  0  0  0  0
 83 63  1  0  0  0  0
 83 84  1  6  0  0  0
 84 85  1  0  0  0  0
 49 85  1  0  0  0  0
 85 86  2  0  0  0  0
 82 87  2  0  0  0  0
 81 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 80 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)65-40(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-88-87-26-43(67-50(75)37(61)25-74)55(80)70-46(29-90-89-27-44(69-54(45)79)53(78)66-42(60(85)86)20-30(3)4)59(84)73-19-13-18-47(73)56(81)64-41(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,81)(H,65,82)(H,66,78)(H,67,75)(H,68,76)(H,69,79)(H,70,80)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48?,49-/m0/s1

> <INCHI_KEY>
PTDKDLWOSSFKRQ-FBYWWAHASA-N

> <FORMULA>
C60H83N13O13S4

> <MOLECULAR_WEIGHT>
1322.64

> <EXACT_MASS>
1321.511614481

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
134.7514683254047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis[(1H-indol-3-yl)methyl]-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid

> <JCHEM_LOGP>
-1.987893945240142

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.393323901619212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4199298766012403

> <JCHEM_PKA_STRONGEST_BASIC>
7.5477380498437

> <JCHEM_POLAR_SURFACE_AREA>
397.3399999999999

> <JCHEM_REFRACTIVITY>
342.7363

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  O   UNK     0       2.709   5.746   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.802   4.209   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.236   3.584   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.917   2.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.450   2.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.088   3.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.329   5.061   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.368   6.197   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.770   5.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.182   6.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.420   5.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.247   3.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.835   3.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.597   4.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.518   0.644   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.343  -0.399   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.143  -1.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.012  -2.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.345  -4.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.548  -2.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.417  -3.827   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.772  -2.156   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.559  -2.982   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.062  -3.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.494  -4.832   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.449  -6.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.029  -5.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.598  -6.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.443  -4.126   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.005  -4.313   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -6.338  -3.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.665  -4.277   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.652  -5.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.399  -6.712   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -6.863  -8.181   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -8.403  -8.193   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.423  -9.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.933  -9.039   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.420  -7.578   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.399  -6.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.891  -6.733   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.404  -1.954   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -6.135  -0.402   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.381   1.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.827   0.513   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0      -9.391   0.467   0.000  0.00  0.00           S+0
HETATM   47  S   UNK     0      -9.522   2.034   0.000  0.00  0.00           S+0
HETATM   48  C   UNK     0      -8.251   2.982   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.677   2.634   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -6.049   4.040   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -6.953   5.287   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.326   6.693   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.230   7.940   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.602   9.346   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -4.794   6.853   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      -8.485   5.128   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.357   2.765   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      -4.036   3.752   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -2.434   4.592   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.665   4.988   0.000  0.00  0.00           C+0
HETATM   61  S   UNK     0      -2.701   3.445   0.000  0.00  0.00           S+0
HETATM   62  S   UNK     0      -1.983   1.966   0.000  0.00  0.00           S+0
HETATM   63  C   UNK     0      -1.289   0.337   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.900   4.725   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      -0.247   6.119   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       1.287   6.252   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.939   7.647   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.474   7.779   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.126   9.174   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.356   6.517   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.169   4.989   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.650   4.009   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.703   5.122   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.018   3.462   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -5.156   4.292   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -7.941  -1.855   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -2.986  -5.597   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.006  -0.826   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       5.831  -0.161   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       1.442   3.411   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       0.527   2.172   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      -0.885   1.425   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -2.536   0.808   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      -4.076   0.474   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      -5.228   1.595   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -4.240   2.776   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -0.254   0.020   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       1.422   0.919   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       2.890   1.383   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.902   2.923   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   80                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6    9                                                  
CONECT   15    4   16   79                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   78                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30   77                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   33   36                                                  
CONECT   42   31   43   76                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   85                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   44   58   75                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   83                                                       
CONECT   64   59   65   74                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   64                                                            
CONECT   75   57                                                            
CONECT   76   42                                                            
CONECT   77   29                                                            
CONECT   78   22                                                            
CONECT   79   15                                                            
CONECT   80    2   81   90                                                  
CONECT   81   80   82   88                                                  
CONECT   82   81   83   87                                                  
CONECT   83   82   63   84                                                  
CONECT   84   83   85                                                       
CONECT   85   84   49   86                                                  
CONECT   86   85                                                            
CONECT   87   82                                                            
CONECT   88   81   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   80                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₈₃N₁₃O₁₃S₄

Average Mass

1322.6400 Da

Monoisotopic Mass

1321.51161 Da

IUPAC Name

(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis[(1H-indol-3-yl)methyl]-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid

Traditional Name

(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)C(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC

InChI Identifier

InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)66-41(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-89-90-29-46(60(85)86)70-53(78)43(25-74)67-50(75)40(20-30(3)4)64-54(79)44(69-55(45)80)27-88-87-26-37(61)59(84)73-19-13-18-47(73)56(81)65-42(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,79)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,80)(H,70,78)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40?,41-,42-,43-,44-,45-,46?,47-,48?,49-/m0/s1

InChI Key

FOWOAGJCGPPMHN-CLLBTCJLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-07-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Georgia Institute of Technology	wzhong	2024-04-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
bowerbanki		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Leucine or derivatives
Isoleucine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Serine or derivatives
Cysteine or derivatives
Triptan
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Indole or derivatives
Indole
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Pyrrole
Amino acid
Dialkyldisulfide
Organic disulfide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	ChemAxon
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	7.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	397.34 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	342.74 m³·mol⁻¹	ChemAxon
Polarizability	134.75 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for halichondamide A (NP0332808)

MOL for NP0332808 (halichondamide A)

3D MOL for NP0332808 (halichondamide A)

3D SDF for NP0332808 (halichondamide A)

3D-SDF for NP0332808 (halichondamide A)

PDB for NP0332808 (halichondamide A)

3D PDB for NP0332808 (halichondamide A)

SMILES for NP0332808 (halichondamide A)

INCHI for NP0332808 (halichondamide A)

Structure for NP0332808 (halichondamide A)

3D Structure for NP0332808 (halichondamide A)