MiMeDB: Showing metabocard for Microcolin J (MMDBc0025337)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:04:40 UTC

Update Date

2022-08-31 06:50:34 UTC

Metabolite ID

MMDBc0025337

Metabolite Identification

Common Name

Microcolin J

Description

(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic 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 (2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117042D          

 63 64  0  0  1  0            999 V2000
    9.9858    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3136    5.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813    6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3615    7.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4427    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6523    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2114    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1686    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1596    9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5016    9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5341    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5718    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3497    8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4375    7.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3136    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7922    2.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1954    2.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8895    8.2837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1845    3.3608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5395    8.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3781    2.8207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7483    7.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8250    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050    3.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7168    5.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5670    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491    4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813    3.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5986    3.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8727    4.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1845    7.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0647    8.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372    8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0454    9.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7436    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8459    4.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1309    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8879    6.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695    4.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200    6.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8082    3.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4159    3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5009    7.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5609    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7638    8.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1577    2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0290    6.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0286    4.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5609    6.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  1  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  8  1  1  0  0  0
 26 20  1  0  0  0  0
 27  9  1  6  0  0  0
 27 17  1  0  0  0  0
 28 10  1  6  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 32 18  1  0  0  0  0
 33 14  1  0  0  0  0
 34 28  1  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  1  0  0  0  0
 31 38  1  1  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 34 41  1  1  0  0  0
 41 36  2  0  0  0  0
 42 11  1  0  0  0  0
 30 42  1  1  0  0  0
 42 37  1  0  0  0  0
 43 12  1  0  0  0  0
 35 43  1  6  0  0  0
 43 39  1  0  0  0  0
 44 22  1  0  0  0  0
 44 31  1  0  0  0  0
 44 40  1  0  0  0  0
 45 27  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 29 46  1  1  0  0  0
 47 32  2  0  0  0  0
 48 33  2  0  0  0  0
 36 49  1  4  0  0  0
 50 37  2  0  0  0  0
 51 38  2  0  0  0  0
 52 39  2  0  0  0  0
 53 40  2  0  0  0  0
 54 28  1  0  0  0  0
 54 33  1  0  0  0  0
 25 55  1  6  0  0  0
 26 56  1  6  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 30 60  1  1  0  0  0
 31 61  1  6  0  0  0
 34 62  1  1  0  0  0
 35 63  1  6  0  0  0
M  END


  Mrv1652305152117042D          

 63 64  0  0  1  0            999 V2000
    9.9858    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3136    5.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813    6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3615    7.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4427    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6523    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2114    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1686    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1596    9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5016    9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5341    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5718    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3497    8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4375    7.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3136    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7922    2.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1954    2.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8895    8.2837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1845    3.3608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5395    8.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3781    2.8207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7483    7.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8250    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050    3.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7168    5.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5670    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491    4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7813    3.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5986    3.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8727    4.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1845    7.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0647    8.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372    8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0454    9.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7436    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8459    4.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1309    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8879    6.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695    4.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200    6.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8082    3.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4159    3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5009    7.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5609    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7638    8.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1577    2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0290    6.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0286    4.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5609    6.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  1  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  8  1  1  0  0  0
 26 20  1  0  0  0  0
 27  9  1  6  0  0  0
 27 17  1  0  0  0  0
 28 10  1  6  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 32 18  1  0  0  0  0
 33 14  1  0  0  0  0
 34 28  1  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  1  0  0  0  0
 31 38  1  1  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 34 41  1  1  0  0  0
 41 36  2  0  0  0  0
 42 11  1  0  0  0  0
 30 42  1  1  0  0  0
 42 37  1  0  0  0  0
 43 12  1  0  0  0  0
 35 43  1  6  0  0  0
 43 39  1  0  0  0  0
 44 22  1  0  0  0  0
 44 31  1  0  0  0  0
 44 40  1  0  0  0  0
 45 27  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 29 46  1  1  0  0  0
 47 32  2  0  0  0  0
 48 33  2  0  0  0  0
 36 49  1  4  0  0  0
 50 37  2  0  0  0  0
 51 38  2  0  0  0  0
 52 39  2  0  0  0  0
 53 40  2  0  0  0  0
 54 28  1  0  0  0  0
 54 33  1  0  0  0  0
 25 55  1  6  0  0  0
 26 56  1  6  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 30 60  1  1  0  0  0
 31 61  1  6  0  0  0
 34 62  1  1  0  0  0
 35 63  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025337

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N5O9/c1-13-15-16-25(7)20-26(8)37(50)42(11)30(19-23(3)4)36(49)41-34(28(10)54-33(48)14-2)39(52)43(12)35(24(5)6)40(53)44-22-29(46)21-31(44)38(51)45-27(9)17-18-32(45)47/h17-18,23-31,34-35,46H,13-16,19-22H2,1-12H3,(H,41,49)/t25-,26-,27+,28-,29+,30+,31+,34+,35+/m1/s1

> <INCHI_KEY>
ODPNKPYOFDDULA-CRESJYSRSA-N

> <FORMULA>
C40H67N5O9

> <MOLECULAR_WEIGHT>
762.002

> <EXACT_MASS>
761.493878757

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.8459308216801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.6314694549999995

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.481248450091607

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686531069358875

> <JCHEM_PKA_STRONGEST_BASIC>
0.5703155731034373

> <JCHEM_POLAR_SURFACE_AREA>
177.42999999999998

> <JCHEM_REFRACTIVITY>
204.85870000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic 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      18.640   3.753   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.050   7.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.483   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.610   1.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.319  10.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.192  12.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.588   6.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.207   6.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.741  14.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.102   4.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.826   7.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.684   8.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.095   3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.595   7.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.260   4.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.715   3.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.365  16.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.136  17.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.864   3.753   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.334   4.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.119  15.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.417  13.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.319   3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.483  11.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.879   4.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.498   5.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.860  15.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.811   6.274   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.607  15.512   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.573   5.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.864  14.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.873  16.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.430   6.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.356   6.778   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.938  10.810   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.737   6.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.953   4.761   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.392  14.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.065   8.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.102  11.818   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      33.192   5.769   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      29.117   5.769   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      35.229   9.298   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      35.811  13.331   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      39.321  15.493   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      33.483  16.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      37.418  17.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.721   5.265   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      31.446   7.786   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      28.244   3.249   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      38.991  12.846   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      32.610   8.794   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      37.557  11.314   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      36.975   7.282   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      22.424   5.265   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      25.043   5.769   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      40.135  14.105   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      34.647   5.265   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      33.159  14.988   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      32.028   4.761   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      37.388  13.007   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      35.520   7.786   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      34.647  12.323   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   26                                                            
CONECT    9   27                                                            
CONECT   10   28                                                            
CONECT   11   42                                                            
CONECT   12   43                                                            
CONECT   13    1   15                                                       
CONECT   14    2   33                                                       
CONECT   15   13   16                                                       
CONECT   16   15   25                                                       
CONECT   17   18   27                                                       
CONECT   18   17   32                                                       
CONECT   19   23   30                                                       
CONECT   20   25   26                                                       
CONECT   21   29   31                                                       
CONECT   22   29   44                                                       
CONECT   23    3    4   19                                                  
CONECT   24    5    6   35                                                  
CONECT   25    7   16   20   55                                             
CONECT   26    8   20   37   56                                             
CONECT   27    9   17   45   57                                             
CONECT   28   10   34   54   58                                             
CONECT   29   21   22   46   59                                             
CONECT   30   19   36   42   60                                             
CONECT   31   21   38   44   61                                             
CONECT   32   18   45   47                                                  
CONECT   33   14   48   54                                                  
CONECT   34   28   39   41   62                                             
CONECT   35   24   40   43   63                                             
CONECT   36   30   41   49                                                  
CONECT   37   26   42   50                                                  
CONECT   38   31   45   51                                                  
CONECT   39   34   43   52                                                  
CONECT   40   35   44   53                                                  
CONECT   41   34   36                                                       
CONECT   42   11   30   37                                                  
CONECT   43   12   35   39                                                  
CONECT   44   22   31   40                                                  
CONECT   45   27   32   38                                                  
CONECT   46   29                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   28   33                                                       
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

Synonyms

Value	Source
(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidate	Generator

Molecular Formula

C₄₀H₆₇N₅O₉

Average Mass

762.002

Monoisotopic Mass

761.493878757

IUPAC Name

Traditional Name

(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid

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

InChI Identifier

InChI=1S/C40H67N5O9/c1-13-15-16-25(7)20-26(8)37(50)42(11)30(19-23(3)4)36(49)41-34(28(10)54-33(48)14-2)39(52)43(12)35(24(5)6)40(53)44-22-29(46)21-31(44)38(51)45-27(9)17-18-32(45)47/h17-18,23-31,34-35,46H,13-16,19-22H2,1-12H3,(H,41,49)/t25-,26-,27+,28-,29+,30+,31+,34+,35+/m1/s1

InChI Key

ODPNKPYOFDDULA-CRESJYSRSA-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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Carboxylic acid imide, n-substituted
N-acyl-amine
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Dicarboximide
Carboxylic acid imide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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	0.0078 g/L	ALOGPS
logP	4.28	ALOGPS
logP	4.63	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	177.43 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	204.86 m³·mol⁻¹	ChemAxon
Polarizability	83.85 Å³	ChemAxon
Number of Rings	2	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_1_2) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

81163323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139291991

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 J (MMDBc0025337)

MOL for #<Metabolite:0x00007fecf03640e0>

3D MOL for #<Metabolite:0x00007fecf03640e0>

3D SDF for #<Metabolite:0x00007fecf03640e0>

3D-SDF for #<Metabolite:0x00007fecf03640e0>

PDB for #<Metabolite:0x00007fecf03640e0>

3D PDB for #<Metabolite:0x00007fecf03640e0>

SMILES for #<Metabolite:0x00007fecf03640e0>

INCHI for #<Metabolite:0x00007fecf03640e0>

Structure for #<Metabolite:0x00007fecf03640e0>

3D Structure for #<Metabolite:0x00007fecf03640e0>