MiMeDB: Showing metabocard for Microcolin E (MMDBc0025333)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:03:24 UTC

Update Date

2022-08-31 06:50:31 UTC

Metabolite ID

MMDBc0025333

Metabolite Identification

Common Name

Microcolin E

Description

Microcolin E 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 Microcolin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117032D          

 60 61  0  0  1  0            999 V2000
    1.4676   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   16.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0935   11.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   12.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413   11.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5068   15.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193   14.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4034   12.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6583   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999   15.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   13.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7544   13.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5784   12.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0413   12.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7557   11.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673   13.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8979   14.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9909   13.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413   13.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1847   14.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6123   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5388   13.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   14.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   14.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3234   12.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   11.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909   14.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   12.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   15.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257   12.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   15.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   12.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   12.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7635   12.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1642   13.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   14.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   14.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  2  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  6  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  6  0  0  0
 26 22  1  0  0  0  0
 27  8  1  6  0  0  0
 27 18  1  0  0  0  0
 28  9  1  6  0  0  0
 29 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 33 28  1  0  0  0  0
 34 24  1  0  0  0  0
 35 31  1  0  0  0  0
 36 26  1  0  0  0  0
 30 37  1  1  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 33 40  1  1  0  0  0
 40 35  2  0  0  0  0
 41 11  1  0  0  0  0
 31 41  1  6  0  0  0
 41 36  1  0  0  0  0
 42 12  1  0  0  0  0
 34 42  1  6  0  0  0
 42 38  1  0  0  0  0
 43 20  1  0  0  0  0
 43 30  1  0  0  0  0
 43 39  1  0  0  0  0
 44 27  1  0  0  0  0
 44 32  1  0  0  0  0
 44 37  1  0  0  0  0
 45 29  2  0  0  0  0
 46 32  2  0  0  0  0
 35 47  1  4  0  0  0
 48 36  2  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 52 28  1  0  0  0  0
 52 29  1  0  0  0  0
 25 53  1  1  0  0  0
 26 54  1  1  0  0  0
 27 55  1  1  0  0  0
 28 56  1  1  0  0  0
 30 57  1  6  0  0  0
 31 58  1  6  0  0  0
 33 59  1  1  0  0  0
 34 60  1  6  0  0  0
M  END


  Mrv1652305152117032D          

 60 61  0  0  1  0            999 V2000
    1.4676   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   16.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0935   11.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   12.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413   11.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   12.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5068   15.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193   14.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4034   12.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6583   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999   15.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   15.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847   15.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   13.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7544   13.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5784   12.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0413   12.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7557   11.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673   13.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8979   14.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9909   13.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413   13.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1847   14.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6123   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5388   13.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   14.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   14.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3234   12.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   11.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909   14.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   12.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   15.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257   12.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   15.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   12.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   12.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7635   12.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1642   13.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   14.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7557   13.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992   14.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  2  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  6  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  6  0  0  0
 26 22  1  0  0  0  0
 27  8  1  6  0  0  0
 27 18  1  0  0  0  0
 28  9  1  6  0  0  0
 29 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 33 28  1  0  0  0  0
 34 24  1  0  0  0  0
 35 31  1  0  0  0  0
 36 26  1  0  0  0  0
 30 37  1  1  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 33 40  1  1  0  0  0
 40 35  2  0  0  0  0
 41 11  1  0  0  0  0
 31 41  1  6  0  0  0
 41 36  1  0  0  0  0
 42 12  1  0  0  0  0
 34 42  1  6  0  0  0
 42 38  1  0  0  0  0
 43 20  1  0  0  0  0
 43 30  1  0  0  0  0
 43 39  1  0  0  0  0
 44 27  1  0  0  0  0
 44 32  1  0  0  0  0
 44 37  1  0  0  0  0
 45 29  2  0  0  0  0
 46 32  2  0  0  0  0
 35 47  1  4  0  0  0
 48 36  2  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 52 28  1  0  0  0  0
 52 29  1  0  0  0  0
 25 53  1  1  0  0  0
 26 54  1  1  0  0  0
 27 55  1  1  0  0  0
 28 56  1  1  0  0  0
 30 57  1  6  0  0  0
 31 58  1  6  0  0  0
 33 59  1  1  0  0  0
 34 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025333

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(C=C(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N1C(=O)C=C[C@]1([H])C)[C@@]([H])(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H63N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,21,24-28,30-31,33-34H,13-17,20,22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1

> <INCHI_KEY>
IZGRARLNRPFDMM-APCQCXEZSA-N

> <FORMULA>
C39H63N5O8

> <MOLECULAR_WEIGHT>
729.96

> <EXACT_MASS>
729.467664009

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57380208220843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.828959199666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.481276152487467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.334884706876205

> <JCHEM_PKA_STRONGEST_BASIC>
0.4817637406212198

> <JCHEM_POLAR_SURFACE_AREA>
157.19999999999996

> <JCHEM_REFRACTIVITY>
199.6099000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enimidic 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       2.740  25.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.076  30.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.410  28.086   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.411  28.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.078  28.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.074  24.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.742  24.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.174  21.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.410  23.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.744  21.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.409  24.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.411  24.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.073  26.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.407  25.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.079  28.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.741  26.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.849  27.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.620  22.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.096  23.938   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.573  28.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.743  28.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.408  26.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.076  28.856   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.745  28.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.074  25.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.742  25.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.080  22.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.744  24.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.077  21.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.819  25.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.743  26.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.850  24.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.744  25.776   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.745  26.546   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.076  25.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.075  26.546   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.139  24.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.077  26.546   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.078  25.776   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.410  26.546   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      13.409  25.776   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      21.411  25.776   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      25.412  26.546   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      28.604  23.938   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      21.411  21.156   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      29.850  26.383   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.076  24.236   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.075  28.086   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.995  23.383   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.077  28.086   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.078  24.236   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.077  23.466   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0       6.741  25.006   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.408  25.006   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      27.559  22.714   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      17.410  25.006   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      28.306  25.521   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.076  27.316   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      20.077  25.006   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      24.078  27.316   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   28                                                            
CONECT   10   29                                                            
CONECT   11   41                                                            
CONECT   12   42                                                            
CONECT   13    1   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   20                                                       
CONECT   16   14   25                                                       
CONECT   17   15   30                                                       
CONECT   18   19   27                                                       
CONECT   19   18   32                                                       
CONECT   20   15   43                                                       
CONECT   21   23   31                                                       
CONECT   22   25   26                                                       
CONECT   23    2    3   21                                                  
CONECT   24    4    5   34                                                  
CONECT   25    6   16   22   53                                             
CONECT   26    7   22   36   54                                             
CONECT   27    8   18   44   55                                             
CONECT   28    9   33   52   56                                             
CONECT   29   10   45   52                                                  
CONECT   30   17   37   43   57                                             
CONECT   31   21   35   41   58                                             
CONECT   32   19   44   46                                                  
CONECT   33   28   38   40   59                                             
CONECT   34   24   39   42   60                                             
CONECT   35   31   40   47                                                  
CONECT   36   26   41   48                                                  
CONECT   37   30   44   49                                                  
CONECT   38   33   42   50                                                  
CONECT   39   34   43   51                                                  
CONECT   40   33   35                                                       
CONECT   41   11   31   36                                                  
CONECT   42   12   34   38                                                  
CONECT   43   20   30   39                                                  
CONECT   44   27   32   37                                                  
CONECT   45   29                                                            
CONECT   46   32                                                            
CONECT   47   35                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   28   29                                                       
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₃₉H₆₃N₅O₈

Average Mass

729.96

Monoisotopic Mass

729.467664009

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(C=C(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N1C(=O)C=C[C@]1([H])C)[C@@]([H])(C)OC(C)=O

InChI Identifier

InChI=1S/C39H63N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,21,24-28,30-31,33-34H,13-17,20,22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1

InChI Key

IZGRARLNRPFDMM-APCQCXEZSA-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
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
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	0.0066 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	157.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	199.61 m³·mol⁻¹	ChemAxon
Polarizability	80.57 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_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)		2022-08-20	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

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

81163317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139291904

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 E (MMDBc0025333)

MOL for #<Metabolite:0x00007fdb710d1a70>

3D MOL for #<Metabolite:0x00007fdb710d1a70>

3D SDF for #<Metabolite:0x00007fdb710d1a70>

3D-SDF for #<Metabolite:0x00007fdb710d1a70>

PDB for #<Metabolite:0x00007fdb710d1a70>

3D PDB for #<Metabolite:0x00007fdb710d1a70>

SMILES for #<Metabolite:0x00007fdb710d1a70>

INCHI for #<Metabolite:0x00007fdb710d1a70>

Structure for #<Metabolite:0x00007fdb710d1a70>

3D Structure for #<Metabolite:0x00007fdb710d1a70>