Showing metabocard for Microcolin H (MMDBc0025336)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:03:35 UTC
Update Date2022-08-31 06:50:33 UTC
Metabolite IDMMDBc0025336
Metabolite Identification
Common NameMicrocolin H
DescriptionMicrocolin H 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 H.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f12414257c0>


  Mrv1652305152117032D          

 60 61  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
   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
   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
   19.8082    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7436    2.8207    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
   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
   12.7922    2.5507    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
   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
   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
   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
   20.1200    2.2806    0.0000 C   0  0  0  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
   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
   20.2759    1.4705    0.0000 O   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
   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
   19.3404    2.5507    0.0000 O   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
   19.0286    4.1710    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
   18.5609    2.8207    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
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  1  0  0  0
 24 16  1  0  0  0  0
 25  7  1  6  0  0  0
 25 17  1  0  0  0  0
 26  8  1  1  0  0  0
 27  9  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 18  1  0  0  0  0
 32 26  1  0  0  0  0
 33 23  1  0  0  0  0
 34 29  1  0  0  0  0
 35 24  1  0  0  0  0
 30 36  1  1  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 32 39  1  6  0  0  0
 39 34  2  0  0  0  0
 40 10  1  0  0  0  0
 29 40  1  1  0  0  0
 40 35  1  0  0  0  0
 41 11  1  0  0  0  0
 33 41  1  6  0  0  0
 41 37  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 42 38  1  0  0  0  0
 43 25  1  0  0  0  0
 43 31  1  0  0  0  0
 43 36  1  0  0  0  0
 44 27  2  0  0  0  0
 28 45  1  1  0  0  0
 46 31  2  0  0  0  0
 34 47  1  4  0  0  0
 48 35  2  0  0  0  0
 49 36  2  0  0  0  0
 50 37  2  0  0  0  0
 51 38  2  0  0  0  0
 52 26  1  0  0  0  0
 52 27  1  0  0  0  0
 24 53  1  6  0  0  0
 25 54  1  1  0  0  0
 26 55  1  6  0  0  0
 28 56  1  6  0  0  0
 29 57  1  1  0  0  0
 30 58  1  6  0  0  0
 32 59  1  1  0  0  0
 33 60  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12414257c0>

Download
3D SDF for #<Metabolite:0x00007f12414257c0>

  Mrv1652305152117032D          

 60 61  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
   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
   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
   19.8082    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7436    2.8207    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
   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
   12.7922    2.5507    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
   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
   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
   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
   20.1200    2.2806    0.0000 C   0  0  0  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
   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
   20.2759    1.4705    0.0000 O   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
   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
   19.3404    2.5507    0.0000 O   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
   19.0286    4.1710    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
   18.5609    2.8207    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
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  1  0  0  0
 24 16  1  0  0  0  0
 25  7  1  6  0  0  0
 25 17  1  0  0  0  0
 26  8  1  1  0  0  0
 27  9  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 18  1  0  0  0  0
 32 26  1  0  0  0  0
 33 23  1  0  0  0  0
 34 29  1  0  0  0  0
 35 24  1  0  0  0  0
 30 36  1  1  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 32 39  1  6  0  0  0
 39 34  2  0  0  0  0
 40 10  1  0  0  0  0
 29 40  1  1  0  0  0
 40 35  1  0  0  0  0
 41 11  1  0  0  0  0
 33 41  1  6  0  0  0
 41 37  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 42 38  1  0  0  0  0
 43 25  1  0  0  0  0
 43 31  1  0  0  0  0
 43 36  1  0  0  0  0
 44 27  2  0  0  0  0
 28 45  1  1  0  0  0
 46 31  2  0  0  0  0
 34 47  1  4  0  0  0
 48 35  2  0  0  0  0
 49 36  2  0  0  0  0
 50 37  2  0  0  0  0
 51 38  2  0  0  0  0
 52 26  1  0  0  0  0
 52 27  1  0  0  0  0
 24 53  1  6  0  0  0
 25 54  1  1  0  0  0
 26 55  1  6  0  0  0
 28 56  1  6  0  0  0
 29 57  1  1  0  0  0
 30 58  1  6  0  0  0
 32 59  1  1  0  0  0
 33 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025336

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCCCC)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(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N5O9/c1-12-13-14-15-16-24(6)35(48)40(10)29(19-22(2)3)34(47)39-32(26(8)52-27(9)44)37(50)41(11)33(23(4)5)38(51)42-21-28(45)20-30(42)36(49)43-25(7)17-18-31(43)46/h17-18,22-26,28-30,32-33,45H,12-16,19-21H2,1-11H3,(H,39,47)/t24-,25+,26-,28+,29+,30+,32+,33+/m1/s1

> <INCHI_KEY>
VVVUQZUDSPOQAQ-PEYQGHOASA-N

> <FORMULA>
C38H63N5O9

> <MOLECULAR_WEIGHT>
733.948

> <EXACT_MASS>
733.462578629

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.72444274640131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S,2R)-2-(acetyloxy)-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}propyl]-2-[(2R)-N,2-dimethyloctanamido]-4-methylpentanimidic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.6439145116666682

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.48124841406039

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.647899659516926

> <JCHEM_PKA_STRONGEST_BASIC>
0.502233771933104

> <JCHEM_POLAR_SURFACE_AREA>
177.42999999999998

> <JCHEM_REFRACTIVITY>
195.6832000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-2-(acetyloxy)-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}propyl]-2-[(2R)-N,2-dimethyloctanamido]-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f12414257c0>
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PDB for #<Metabolite:0x00007f12414257c0>
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      33.483   4.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.610   1.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.319  10.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.192  12.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.207   6.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.741  14.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.975   7.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.721   5.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.826   7.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.684   8.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.095   3.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.260   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.715   3.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.879   4.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.334   4.257   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      36.119  15.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.417  13.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.319   3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.483  11.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.498   5.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.860  15.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.811   6.274   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.557   4.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.607  15.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.573   5.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.864  14.455   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.873  16.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.356   6.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.938  10.810   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.737   6.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.953   4.761   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.392  14.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.065   8.290   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.102  11.818   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      33.192   5.769   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      29.117   5.769   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      35.229   9.298   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      35.811  13.331   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      39.321  15.493   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      37.848   2.745   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      33.483  16.565   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      37.418  17.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      31.446   7.786   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      28.244   3.249   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      38.991  12.846   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      32.610   8.794   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      37.557  11.314   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      36.102   4.761   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      25.043   5.769   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      40.135  14.105   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      35.520   7.786   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      33.159  14.988   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      32.028   4.761   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      37.388  13.007   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      34.647   5.265   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      34.647  12.323   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   26                                                            
CONECT    9   27                                                            
CONECT   10   40                                                            
CONECT   11   41                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   24                                                       
CONECT   17   18   25                                                       
CONECT   18   17   31                                                       
CONECT   19   22   29                                                       
CONECT   20   28   30                                                       
CONECT   21   28   42                                                       
CONECT   22    2    3   19                                                  
CONECT   23    4    5   33                                                  
CONECT   24    6   16   35   53                                             
CONECT   25    7   17   43   54                                             
CONECT   26    8   32   52   55                                             
CONECT   27    9   44   52                                                  
CONECT   28   20   21   45   56                                             
CONECT   29   19   34   40   57                                             
CONECT   30   20   36   42   58                                             
CONECT   31   18   43   46                                                  
CONECT   32   26   37   39   59                                             
CONECT   33   23   38   41   60                                             
CONECT   34   29   39   47                                                  
CONECT   35   24   40   48                                                  
CONECT   36   30   43   49                                                  
CONECT   37   32   41   50                                                  
CONECT   38   33   42   51                                                  
CONECT   39   32   34                                                       
CONECT   40   10   29   35                                                  
CONECT   41   11   33   37                                                  
CONECT   42   21   30   38                                                  
CONECT   43   25   31   36                                                  
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   31                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   26   27                                                       
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

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3D PDB for #<Metabolite:0x00007f12414257c0>
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SMILES for #<Metabolite:0x00007f12414257c0>
[H][C@@](C)(CCCCCC)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(C)=O
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INCHI for #<Metabolite:0x00007f12414257c0>
InChI=1S/C38H63N5O9/c1-12-13-14-15-16-24(6)35(48)40(10)29(19-22(2)3)34(47)39-32(26(8)52-27(9)44)37(50)41(11)33(23(4)5)38(51)42-21-28(45)20-30(42)36(49)43-25(7)17-18-31(43)46/h17-18,22-26,28-30,32-33,45H,12-16,19-21H2,1-11H3,(H,39,47)/t24-,25+,26-,28+,29+,30+,32+,33+/m1/s1
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SynonymsNot Available
Molecular FormulaC38H63N5O9
Average Mass733.948
Monoisotopic Mass733.462578629
IUPAC Name(2S)-N-[(1S,2R)-2-(acetyloxy)-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}propyl]-2-[(2R)-N,2-dimethyloctanamido]-4-methylpentanimidic acid
Traditional Name(2S)-N-[(1S,2R)-2-(acetyloxy)-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}propyl]-2-[(2R)-N,2-dimethyloctanamido]-4-methylpentanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCCCC)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(C)=O
InChI Identifier
InChI=1S/C38H63N5O9/c1-12-13-14-15-16-24(6)35(48)40(10)29(19-22(2)3)34(47)39-32(26(8)52-27(9)44)37(50)41(11)33(23(4)5)38(51)42-21-28(45)20-30(42)36(49)43-25(7)17-18-31(43)46/h17-18,22-26,28-30,32-33,45H,12-16,19-21H2,1-11H3,(H,39,47)/t24-,25+,26-,28+,29+,30+,32+,33+/m1/s1
InChI KeyVVVUQZUDSPOQAQ-PEYQGHOASA-N