NP-MRD: Showing NP-Card for 4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid (NP0226579)

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Record Information

Version

2.0

Created at

2022-09-06 05:40:09 UTC

Updated at

2022-09-06 05:40:09 UTC

NP-MRD ID

NP0226579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid

Description

4-[5,9,12-Trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207402D          

 48 48  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.1434    3.7125    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 33  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END


  Mrv1652309062207402D          

 48 48  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.1434    3.7125    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 33  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC1OC(=O)C(CCCC(O)=O)N=C(O)C(C)CN=C(O)C(=C)N=C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N3O8/c1-8-9-10-11-14-24(2)15-12-16-25(3)19-21-31(41)26(4)20-22-32-28(6)35(45)39-29(7)36(46)38-23-27(5)34(44)40-30(37(47)48-32)17-13-18-33(42)43/h16,19,21,24,26-28,30,32H,7-15,17-18,20,22-23H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,42,43)

> <INCHI_KEY>
GPCDCSLJICCCRP-UHFFFAOYSA-N

> <FORMULA>
C37H59N3O8

> <MOLECULAR_WEIGHT>
673.892

> <EXACT_MASS>
673.430215872

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.68878905813025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid

> <JCHEM_LOGP>
5.5926241697543295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9680143953810334

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.526856687494548

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000009281483

> <JCHEM_POLAR_SURFACE_AREA>
178.43999999999997

> <JCHEM_REFRACTIVITY>
188.38950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002  12.320   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -9.336   8.470   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    2   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Value	Source
4-[5,9,12-Trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoate	Generator

Chemical Formula

C₃₇H₅₉N₃O₈

Average Mass

673.8920 Da

Monoisotopic Mass

673.43022 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC1OC(=O)C(CCCC(O)=O)N=C(O)C(C)CN=C(O)C(=C)N=C(O)C1C

InChI Identifier

InChI=1S/C37H59N3O8/c1-8-9-10-11-14-24(2)15-12-16-25(3)19-21-31(41)26(4)20-22-32-28(6)35(45)39-29(7)36(46)38-23-27(5)34(44)40-30(37(47)48-32)17-13-18-33(42)43/h16,19,21,24,26-28,30,32H,7-15,17-18,20,22-23H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,42,43)

InChI Key

GPCDCSLJICCCRP-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Diterpene lactone
Diterpenoid
Alpha-amino acid ester
Alpha-amino acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Acryloyl-group
Cyclic carboximidic acid
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

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

73311265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid (NP0226579)

MOL for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

3D MOL for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

3D SDF for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

3D-SDF for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

PDB for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

3D PDB for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

SMILES for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

INCHI for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

Structure for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)

3D Structure for NP0226579 (4-[5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dien-1-yl)-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]butanoic acid)