MiMeDB: Showing metabocard for Microcolin M (MMDBc0025339)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:04:46 UTC

Update Date

2022-08-31 06:50:35 UTC

Metabolite ID

MMDBc0025339

Metabolite Identification

Common Name

Microcolin M

Description

Microcolin M belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Microcolin M.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117042D          

 55 55  0  0  1  0            999 V2000
   10.5800   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0637   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7142   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1174   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2305    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6337    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0637    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0369    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2465    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7628   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1282   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8148    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9026    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9078   -1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3378    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864   -0.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7896    0.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8433    1.6456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3110    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0047    3.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723    0.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2134    2.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9992    0.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1819    0.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5960    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5691   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7787    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8056    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3755    0.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928    0.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6496    2.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9346    3.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4401    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7251   -1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9346   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5851    1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5298    3.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068    0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0100    0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196    1.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289    3.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4941    2.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6228    1.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615    0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  1  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  1  0  0  0
 22 16  1  0  0  0  0
 23  8  1  1  0  0  0
 24  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 22  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 27 34  1  1  0  0  0
 28 35  1  6  0  0  0
 35 30  2  0  0  0  0
 36 10  1  0  0  0  0
 26 36  1  1  0  0  0
 36 31  1  0  0  0  0
 37 11  1  0  0  0  0
 29 37  1  1  0  0  0
 37 32  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 38 33  1  0  0  0  0
 39 24  2  0  0  0  0
 25 40  1  1  0  0  0
 30 41  1  4  0  0  0
 42 31  2  0  0  0  0
 43 32  2  0  0  0  0
 44 33  2  0  0  0  0
 45 34  2  0  0  0  0
 46 34  1  0  0  0  0
 47 23  1  0  0  0  0
 47 24  1  0  0  0  0
 21 48  1  6  0  0  0
 22 49  1  6  0  0  0
 23 50  1  6  0  0  0
 25 51  1  6  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
 29 55  1  1  0  0  0
M  END


  Mrv1652305152117042D          

 55 55  0  0  1  0            999 V2000
   10.5800   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0637   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7142   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1174   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2305    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6337    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0637    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0369    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2465    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7628   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1282   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8148    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9026    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9078   -1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3378    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864   -0.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7896    0.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8433    1.6456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3110    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0047    3.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723    0.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2134    2.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9992    0.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1819    0.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5960    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5691   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7787    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8056    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3755    0.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928    0.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6496    2.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9346    3.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4401    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7251   -1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9346   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5851    1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5298    3.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068    0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0100    0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196    1.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289    3.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4941    2.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6228    1.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615    0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  1  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  1  0  0  0
 22 16  1  0  0  0  0
 23  8  1  1  0  0  0
 24  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 22  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 27 34  1  1  0  0  0
 28 35  1  6  0  0  0
 35 30  2  0  0  0  0
 36 10  1  0  0  0  0
 26 36  1  1  0  0  0
 36 31  1  0  0  0  0
 37 11  1  0  0  0  0
 29 37  1  1  0  0  0
 37 32  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 38 33  1  0  0  0  0
 39 24  2  0  0  0  0
 25 40  1  1  0  0  0
 30 41  1  4  0  0  0
 42 31  2  0  0  0  0
 43 32  2  0  0  0  0
 44 33  2  0  0  0  0
 45 34  2  0  0  0  0
 46 34  1  0  0  0  0
 47 23  1  0  0  0  0
 47 24  1  0  0  0  0
 21 48  1  6  0  0  0
 22 49  1  6  0  0  0
 23 50  1  6  0  0  0
 25 51  1  6  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
 29 55  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025339

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1C[C@@]([H])(O)C[C@@]1([H])C(O)=O)[C@@]([H])(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
GMLAMSMDQXLNOI-RGVJTZTDSA-N

> <FORMULA>
C34H60N4O9

> <MOLECULAR_WEIGHT>
668.873

> <EXACT_MASS>
668.436029528

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80726343127856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-2-[(2S,3R)-3-(acetyloxy)-2-{[(2S)-1-hydroxy-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentylidene]amino}-N-methylbutanamido]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7282829119999974

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.703919618081482

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5728149754115095

> <JCHEM_PKA_STRONGEST_BASIC>
0.574953860193851

> <JCHEM_POLAR_SURFACE_AREA>
177.34999999999997

> <JCHEM_REFRACTIVITY>
175.69360000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-1-[(2S)-2-[(2S,3R)-3-(acetyloxy)-2-{[(2S)-1-hydroxy-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentylidene]amino}-N-methylbutanamido]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      19.749  -1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.592  -0.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.719  -3.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.666  -0.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.286  -0.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.697   1.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.316   1.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.719   3.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.592   6.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.935   2.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.793   3.576   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.205  -1.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.369  -0.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.824  -1.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.973  -1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.443  -0.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.721   6.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.018   4.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.428  -1.969   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.831   0.047   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.988  -0.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.607   0.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.174   3.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.047   5.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.209   6.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.682   0.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.465   5.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.465   1.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.540   1.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.846   1.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.062  -0.457   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.920   1.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.704   2.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.993   5.014   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      34.301   0.551   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      30.227   0.551   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      38.084   2.064   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      40.413   4.080   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      37.211   6.600   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.084   7.314   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.555   2.568   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      29.353  -1.969   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      37.211  -0.457   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      42.159   2.064   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      43.922   6.242   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      43.592   3.595   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      36.338   4.080   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0      23.533   0.047   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      26.152   0.551   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      34.010   2.064   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      37.761   5.737   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      33.137  -0.457   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      41.989   3.756   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      36.629   2.568   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      40.995   1.055   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   23                                                            
CONECT    9   24                                                            
CONECT   10   36                                                            
CONECT   11   37                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   21                                                       
CONECT   15   19   26                                                       
CONECT   16   21   22                                                       
CONECT   17   25   27                                                       
CONECT   18   25   38                                                       
CONECT   19    2    3   15                                                  
CONECT   20    4    5   29                                                  
CONECT   21    6   14   16   48                                             
CONECT   22    7   16   31   49                                             
CONECT   23    8   28   47   50                                             
CONECT   24    9   39   47                                                  
CONECT   25   17   18   40   51                                             
CONECT   26   15   30   36   52                                             
CONECT   27   17   34   38   53                                             
CONECT   28   23   32   35   54                                             
CONECT   29   20   33   37   55                                             
CONECT   30   26   35   41                                                  
CONECT   31   22   36   42                                                  
CONECT   32   28   37   43                                                  
CONECT   33   29   38   44                                                  
CONECT   34   27   45   46                                                  
CONECT   35   28   30                                                       
CONECT   36   10   26   31                                                  
CONECT   37   11   29   32                                                  
CONECT   38   18   27   33                                                  
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   34                                                            
CONECT   46   34                                                            
CONECT   47   23   24                                                       
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

Synonyms

Not Available

Molecular Formula

C₃₄H₆₀N₄O₉

Average Mass

668.873

Monoisotopic Mass

668.436029528

IUPAC Name

(2S,4S)-1-[(2S)-2-[(2S,3R)-3-(acetyloxy)-2-{[(2S)-1-hydroxy-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentylidene]amino}-N-methylbutanamido]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1C[C@@]([H])(O)C[C@@]1([H])C(O)=O)[C@@]([H])(C)OC(C)=O

InChI Identifier

InChI=1S/C34H60N4O9/c1-12-13-14-21(6)16-22(7)31(42)36(10)26(15-19(2)3)30(41)35-28(23(8)47-24(9)39)32(43)37(11)29(20(4)5)33(44)38-18-25(40)17-27(38)34(45)46/h19-23,25-29,40H,12-18H2,1-11H3,(H,35,41)(H,45,46)/t21-,22-,23-,25+,26+,27+,28+,29+/m1/s1

InChI Key

GMLAMSMDQXLNOI-RGVJTZTDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
N-acyl-amine
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.35 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	175.69 m³·mol⁻¹	ChemAxon
Polarizability	73.81 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 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)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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
Bacteria	Cyanobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

81163325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139291861

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 Microcolin M (MMDBc0025339)

MOL for #<Metabolite:0x00005634c29062b0>

3D MOL for #<Metabolite:0x00005634c29062b0>

3D SDF for #<Metabolite:0x00005634c29062b0>

3D-SDF for #<Metabolite:0x00005634c29062b0>

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3D PDB for #<Metabolite:0x00005634c29062b0>

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Structure for #<Metabolite:0x00005634c29062b0>

3D Structure for #<Metabolite:0x00005634c29062b0>