MiMeDB: Showing metabocard for YM-170320 (MMDBc0002335)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:46:30 UTC

Update Date

2022-08-31 06:19:19 UTC

Metabolite ID

MMDBc0002335

Metabolite Identification

Common Name

YM-170320

Description

YM-170320 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 YM-170320.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122462D          

 53 52  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3868    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 33 32  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 33  2  0  0  0  0
 39 22  1  4  0  0  0
 39 36  2  0  0  0  0
 40 28  1  4  0  0  0
 40 35  2  0  0  0  0
 41 29  1  4  0  0  0
 41 34  2  0  0  0  0
 42 30  2  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  2  0  0  0  0
 50  8  1  0  0  0  0
 50 37  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 19  1  0  0  0  0
M  END


  Mrv1652305142122462D          

 53 52  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3868    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 33 32  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 33  2  0  0  0  0
 39 22  1  4  0  0  0
 39 36  2  0  0  0  0
 40 28  1  4  0  0  0
 40 35  2  0  0  0  0
 41 29  1  4  0  0  0
 41 34  2  0  0  0  0
 42 30  2  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  2  0  0  0  0
 50  8  1  0  0  0  0
 50 37  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002335

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCC(C)CCCCCC)=C(\C)/C(/[H])=C(\[H])C(=O)C(C)CCC(O)C(C)C(O)=NC(=C)C(O)=NCC(C)C(O)=NC(CC(O)C(O)=N)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N4O9/c1-9-10-11-12-14-23(2)15-13-16-24(3)17-19-30(42)25(4)18-20-31(43)27(6)35(47)40-28(7)36(48)39-22-26(5)34(46)41-29(37(49)50-8)21-32(44)33(38)45/h16-17,19,23,25-27,29,31-32,43-44H,7,9-15,18,20-22H2,1-6,8H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,46)/b19-17+,24-16+

> <INCHI_KEY>
ZTZIEGYSNYKERE-MCXQHLNYSA-N

> <FORMULA>
C37H62N4O9

> <MOLECULAR_WEIGHT>
706.922

> <EXACT_MASS>
706.451679592

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.81174407518898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E)-3-hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.705175760046398

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.488511577083519

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237464158187342

> <JCHEM_PKA_STRONGEST_BASIC>
12.399072861436101

> <JCHEM_POLAR_SURFACE_AREA>
225.67999999999995

> <JCHEM_REFRACTIVITY>
206.25720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-3-hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.049   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.384   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.721   7.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.719   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.054   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.720  12.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.718   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.717   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.052   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.055  12.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.054   7.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.384   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.387   8.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.719   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.720   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.721  11.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.050   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.385   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.055  14.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.388  14.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.387   9.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.053   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.720   4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.387  12.677   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      27.388  16.527   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      22.054   5.747   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      19.386   2.667   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      24.721  10.367   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      10.050   4.977   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.385   4.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      24.721  14.987   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.722  14.217   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      22.054  10.367   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.053   4.977   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.386   5.747   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.387  14.217   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.054  11.907   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.716   4.977   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.383   4.977   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.717   1.127   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   50                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   23                                                       
CONECT   15   13   23                                                       
CONECT   16   13   24   51                                                  
CONECT   17   19   24   52                                                  
CONECT   18   20   25                                                       
CONECT   19   17   30   53                                                  
CONECT   20   18   31                                                       
CONECT   21   29   32                                                       
CONECT   22   26   39                                                       
CONECT   23    2   14   15                                                  
CONECT   24    3   16   17                                                  
CONECT   25    4   18   30                                                  
CONECT   26    5   22   34                                                  
CONECT   27    6   31   35                                                  
CONECT   28    7   36   40                                                  
CONECT   29   21   37   41                                                  
CONECT   30   19   25   42                                                  
CONECT   31   20   27   43                                                  
CONECT   32   21   33   44                                                  
CONECT   33   32   38   45                                                  
CONECT   34   26   41   46                                                  
CONECT   35   27   40   47                                                  
CONECT   36   28   39   48                                                  
CONECT   37   29   49   50                                                  
CONECT   38   33                                                            
CONECT   39   22   36                                                       
CONECT   40   28   35                                                       
CONECT   41   29   34                                                       
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50    8   37                                                       
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₆₂N₄O₉

Average Mass

706.922

Monoisotopic Mass

706.451679592

IUPAC Name

(8E,10E)-3-hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(C)CCCCCC)=C(\C)/C(/[H])=C(\[H])C(=O)C(C)CCC(O)C(C)C(O)=NC(=C)C(O)=NCC(C)C(O)=NC(CC(O)C(O)=N)C(=O)OC

InChI Identifier

InChI=1S/C37H62N4O9/c1-9-10-11-12-14-23(2)15-13-16-24(3)17-19-30(42)25(4)18-20-31(43)27(6)35(47)40-28(7)36(48)39-22-26(5)34(46)41-29(37(49)50-8)21-32(44)33(38)45/h16-17,19,23,25-27,29,31-32,43-44H,7,9-15,18,20-22H2,1-6,8H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,46)/b19-17+,24-16+

InChI Key

ZTZIEGYSNYKERE-MCXQHLNYSA-N

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

Hybrid peptide
Acyclic diterpenoid
Diterpenoid
Glutamine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid ester
Fatty amide
Fatty acyl
N-acyl-amine
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Methyl ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Primary carboxylic acid amide
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.71	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	12.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	225.68 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	206.26 m³·mol⁻¹	ChemAxon
Polarizability	78.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_27) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8050656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9874968

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for YM-170320 (MMDBc0002335)

MOL for #<Metabolite:0x00007fdb58385f28>

3D MOL for #<Metabolite:0x00007fdb58385f28>

3D SDF for #<Metabolite:0x00007fdb58385f28>

3D-SDF for #<Metabolite:0x00007fdb58385f28>

PDB for #<Metabolite:0x00007fdb58385f28>

3D PDB for #<Metabolite:0x00007fdb58385f28>

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INCHI for #<Metabolite:0x00007fdb58385f28>

Structure for #<Metabolite:0x00007fdb58385f28>

3D Structure for #<Metabolite:0x00007fdb58385f28>