NP-MRD: Showing NP-Card for Microginin 733C (NP0333754)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-08-25 10:48:24 UTC

Updated at

2024-10-31 13:35:12 UTC

NP-MRD ID

NP0333754

Natural Product DOI

https://doi.org/10.57994/3233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 733C

Description

Microginin 733C belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Microginin 733C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05092313212D          

 52 52  0  0  1  0            999 V2000
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045  -14.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 33 49  2  0  0  0  0
 26 50  2  0  0  0  0
 18 51  2  0  0  0  0
 11 52  2  0  0  0  0
M  END


  Mrv2104 05092313212D          

 52 52  0  0  1  0            999 V2000
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045  -14.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 33 49  2  0  0  0  0
 26 50  2  0  0  0  0
 18 51  2  0  0  0  0
 11 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](NC)[C@@H](O)C(=O)N[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCCC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H67N5O8/c1-11-13-14-17-29(40-8)34(46)36(48)42-32(26(7)12-2)38(50)43(9)31(23-24(3)4)37(49)44(10)33(25(5)6)35(47)41-30(39(51)52)18-15-16-27-19-21-28(45)22-20-27/h19-22,24-26,29-34,40,45-46H,11-18,23H2,1-10H3,(H,41,47)(H,42,48)(H,51,52)/t26-,29-,30+,31+,32-,33+,34-/m1/s1

> <INCHI_KEY>
ZSWNRWFUJYGHFR-IPVQYQCWSA-N

> <FORMULA>
C39H67N5O8

> <MOLECULAR_WEIGHT>
733.992

> <EXACT_MASS>
733.498964137

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
81.15109926475377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2R,3R)-2-[(2R,3R)-2-hydroxy-3-(methylamino)octanamido]-N,3-dimethylpentanamido]-N,4-dimethylpentanamido]-3-methylbutanamido]-5-(4-hydroxyphenyl)pentanoic acid

> <JCHEM_LOGP>
2.623951508550862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.344333080202741

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.504640883342187

> <JCHEM_PKA_STRONGEST_BASIC>
9.271304223405606

> <JCHEM_POLAR_SURFACE_AREA>
188.60999999999999

> <JCHEM_REFRACTIVITY>
200.61210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2R,3R)-2-[(2R,3R)-2-hydroxy-3-(methylamino)octanamido]-N,3-dimethylpentanamido]-N,4-dimethylpentanamido]-3-methylbutanamido]-5-(4-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-23         0                                  
HETATM    1  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      20.005 -23.870   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.339 -27.720   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      24.006 -26.180   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      28.007 -25.410   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      32.008 -26.180   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      36.009 -25.410   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      36.009 -28.490   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.677 -28.490   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      34.676 -27.720   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.768 -27.426   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   51                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   50                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   33                                                            
CONECT   50   26                                                            
CONECT   51   18                                                            
CONECT   52   11                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₇N₅O₈

Average Mass

733.9920 Da

Monoisotopic Mass

733.49896 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-[(2R,3R)-2-[(2R,3R)-2-hydroxy-3-(methylamino)octanamido]-N,3-dimethylpentanamido]-N,4-dimethylpentanamido]-3-methylbutanamido]-5-(4-hydroxyphenyl)pentanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-[(2R,3R)-2-[(2R,3R)-2-hydroxy-3-(methylamino)octanamido]-N,3-dimethylpentanamido]-N,4-dimethylpentanamido]-3-methylbutanamido]-5-(4-hydroxyphenyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](NC)[C@@H](O)C(=O)N[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCCC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C39H67N5O8/c1-11-13-14-17-29(40-8)34(46)36(48)42-32(26(7)12-2)38(50)43(9)31(23-24(3)4)37(49)44(10)33(25(5)6)35(47)41-30(39(51)52)18-15-16-27-19-21-28(45)22-20-27/h19-22,24-26,29-34,40,45-46H,11-18,23H2,1-10H3,(H,41,47)(H,42,48)(H,51,52)/t26-,29-,30+,31+,32-,33+,34-/m1/s1

InChI Key

ZSWNRWFUJYGHFR-IPVQYQCWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
aeruginosa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
Isoleucine or derivatives
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Benzenoid
N-acyl-amine
Monosaccharide
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.62	ChemAxon
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	188.61 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	200.61 m³·mol⁻¹	ChemAxon
Polarizability	81.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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 Microginin 733C (NP0333754)

MOL for NP0333754 (Microginin 733C)

3D MOL for NP0333754 (Microginin 733C)

3D SDF for NP0333754 (Microginin 733C)

3D-SDF for NP0333754 (Microginin 733C)

PDB for NP0333754 (Microginin 733C)

3D PDB for NP0333754 (Microginin 733C)

SMILES for NP0333754 (Microginin 733C)

INCHI for NP0333754 (Microginin 733C)

Structure for NP0333754 (Microginin 733C)

3D Structure for NP0333754 (Microginin 733C)