NP-MRD: Showing NP-Card for trienomycin M (NP0350634)

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Record Information

Version

2.0

Created at

2025-01-23 06:45:21 UTC

Updated at

2025-07-25 01:04:04 UTC

NP-MRD ID

NP0350634

Natural Product DOI

https://doi.org/10.57994/3612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trienomycin M

Description

Based on a literature review very few articles have been published on trienomycin M.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04222306532D          

 46 48  0  0  1  0            999 V2000
    0.9786   -2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -4.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -5.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710   -5.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    1.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.5446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5724   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9239   -0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    1.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -6.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  2  0  0  0  0
 20 32  2  0  0  0  0
 33 18  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 43  2  0  0  0  0
  4 44  2  0  0  0  0
 44 45  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END


  Mrv2104 04222306532D          

 46 48  0  0  1  0            999 V2000
    0.9786   -2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -3.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -4.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -5.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710   -5.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    1.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.5446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5724   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9239   -0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    1.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -6.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  2  0  0  0  0
 20 32  2  0  0  0  0
 33 18  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 43  2  0  0  0  0
  4 44  2  0  0  0  0
 44 45  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(=O)NC2=CC(CC\C=C(CO)/[C@H](O)[C@@H](C)[C@H](C\C=C/C=C/C=C/1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H50N2O8/c1-24-32(46-36(44)25(2)37-35(43)27-14-8-7-9-15-27)18-11-6-4-5-10-17-31(45-3)22-33(41)38-29-19-26(20-30(40)21-29)13-12-16-28(23-39)34(24)42/h4-6,10-11,16-17,19-21,24-25,27,31-32,34,39-40,42H,7-9,12-15,18,22-23H2,1-3H3,(H,37,43)(H,38,41)/b5-4+,11-6-,17-10+,28-16-/t24-,25+,31-,32-,34+/m0/s1

> <INCHI_KEY>
YWWAYDHFVJYAFT-UKWGFFRLSA-N

> <FORMULA>
C36H50N2O8

> <MOLECULAR_WEIGHT>
638.802

> <EXACT_MASS>
638.356716578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.94839651988647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-16-(hydroxymethyl)-5-methoxy-14-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <JCHEM_LOGP>
4.3272498153333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.657172917287085

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.322753343888717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.045678953085052

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
182.42549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-16-(hydroxymethyl)-5-methoxy-14-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-23         0                                  
HETATM    1  O   UNK     0       1.827  -4.423   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.255  -4.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.484  -6.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.915  -7.174   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.421  -8.663   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.394  -9.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.911 -10.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.374  -9.683   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.399 -10.832   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.907 -10.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.085  -8.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.158  -7.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.752  -5.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.092  -4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.189  -3.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.547  -2.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.727  -1.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.156  -0.889   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.156   0.651   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.490   1.421   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.823   0.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.823  -0.889   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.157   1.421   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.491   0.651   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.824   1.421   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.824   2.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.158   3.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.492   2.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.492   1.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.158   0.651   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.491  -0.889   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.490   2.961   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.561  -1.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.402  -2.548   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.858  -0.515   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.325  -0.657   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.060   0.098   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.077   1.253   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.586   2.712   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.461  -1.570   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.578  -2.906   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.320  -3.835   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.575 -11.204   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.130  -6.178   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.933  -4.614   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.471  -4.053   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24                                                            
CONECT   32   20                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   45                                                       
CONECT   43    6                                                            
CONECT   44    4   45                                                       
CONECT   45   44   42   46                                                  
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀N₂O₈

Average Mass

638.8020 Da

Monoisotopic Mass

638.35672 Da

IUPAC Name

(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-16-(hydroxymethyl)-5-methoxy-14-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

Traditional Name

(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-16-(hydroxymethyl)-5-methoxy-14-methyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)NC2=CC(CC\C=C(CO)/[C@H](O)[C@@H](C)[C@H](C\C=C/C=C/C=C/1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)=CC(O)=C2

InChI Identifier

InChI=1S/C36H50N2O8/c1-24-32(46-36(44)25(2)37-35(43)27-14-8-7-9-15-27)18-11-6-4-5-10-17-31(45-3)22-33(41)38-29-19-26(20-30(40)21-29)13-12-16-28(23-39)34(24)42/h4-6,10-11,16-17,19-21,24-25,27,31-32,34,39-40,42H,7-9,12-15,18,22-23H2,1-3H3,(H,37,43)(H,38,41)/b5-4+,11-6-,17-10+,28-16-/t24-,25+,31-,32-,34+/m0/s1

InChI Key

YWWAYDHFVJYAFT-UKWGFFRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	1223420785@qq.com	Naval Medical University	zhuxiaofan	2025-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.19300114 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.19300114, CD₃OD, simulated)	1223420785@qq.com	Not Available	zhuxiaofan	2025-01-23	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.33	ChemAxon
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182.43 m³·mol⁻¹	ChemAxon
Polarizability	69.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Showing NP-Card for trienomycin M (NP0350634)

MOL for NP0350634 (trienomycin M)

3D MOL for NP0350634 (trienomycin M)

3D SDF for NP0350634 (trienomycin M)

3D-SDF for NP0350634 (trienomycin M)

PDB for NP0350634 (trienomycin M)

3D PDB for NP0350634 (trienomycin M)

SMILES for NP0350634 (trienomycin M)

INCHI for NP0350634 (trienomycin M)

Structure for NP0350634 (trienomycin M)

3D Structure for NP0350634 (trienomycin M)