Showing metabocard for Precolibactin B (MMDBc0009491)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:59:01 UTC
Update Date2022-08-31 06:30:14 UTC
Metabolite IDMMDBc0009491
Metabolite Identification
Common NamePrecolibactin B
Description2-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 2-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9238e30798>


  Mrv1652305152103592D          

 52 55  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7006    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397   -2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500    3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 23  2  1  6  0  0  0
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 40 26  1  0  0  0  0
 40 30  2  0  0  0  0
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 41 36  1  0  0  0  0
 42 21  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
 43 28  1  0  0  0  0
 29 44  1  4  0  0  0
 45 31  2  0  0  0  0
 33 46  1  4  0  0  0
 47 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 30  1  0  0  0  0
 23 51  1  1  0  0  0
 25 52  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9238e30798>

Download
3D SDF for #<Metabolite:0x00007f9238e30798>

  Mrv1652305152103592D          

 52 55  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7006    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397   -2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500    3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 23  2  1  6  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 32 24  1  0  0  0  0
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 33 25  1  0  0  0  0
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 36 24  1  0  0  0  0
 37 28  2  0  0  0  0
 38 23  1  0  0  0  0
 38 33  2  0  0  0  0
 25 39  1  1  0  0  0
 39 29  2  0  0  0  0
 40 26  1  0  0  0  0
 40 30  2  0  0  0  0
 41 34  2  0  0  0  0
 41 36  1  0  0  0  0
 42 21  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
 43 28  1  0  0  0  0
 29 44  1  4  0  0  0
 45 31  2  0  0  0  0
 33 46  1  4  0  0  0
 47 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 30  1  0  0  0  0
 23 51  1  1  0  0  0
 25 52  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009491

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C(O)=O)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1

> <INCHI_KEY>
CYECZFOLZAKWQB-UKILVPOCSA-N

> <FORMULA>
C36H52N6O7S

> <MOLECULAR_WEIGHT>
712.91

> <EXACT_MASS>
712.361819212

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37353429297441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.010018103194471

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.289138402877717

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7745362926512884

> <JCHEM_PKA_STRONGEST_BASIC>
13.061272651998843

> <JCHEM_POLAR_SURFACE_AREA>
212.34999999999997

> <JCHEM_REFRACTIVITY>
201.876

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9238e30798>
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PDB for #<Metabolite:0x00007f9238e30798>
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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.048  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.728  -3.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.568   4.680   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.108   4.680   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.350  -3.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.013   5.926   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.192  -2.570   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      18.672  -6.160   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      21.339  -9.240   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      18.584   3.215   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      12.819  -3.977   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.339  -6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.381  -4.961   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.387   7.333   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.545   5.765   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      16.092   3.215   0.000  0.00  0.00           S+0
HETATM   51  H   UNK     0      18.672  -3.080   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      18.672  -7.700   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   29                                                       
CONECT   15   16   23                                                       
CONECT   16   15   27                                                       
CONECT   17   18   36                                                       
CONECT   18   17   36                                                       
CONECT   19   24   31                                                       
CONECT   20   25   28                                                       
CONECT   21   30   42                                                       
CONECT   22   26   50                                                       
CONECT   23    2   15   38   51                                             
CONECT   24   19   32   36                                                  
CONECT   25   20   33   39   52                                             
CONECT   26   22   35   40                                                  
CONECT   27   16   32   42                                                  
CONECT   28   20   37   43                                                  
CONECT   29   14   39   44                                                  
CONECT   30   21   40   50                                                  
CONECT   31   19   42   45                                                  
CONECT   32   24   27   34                                                  
CONECT   33   25   38   46                                                  
CONECT   34   32   41   47                                                  
CONECT   35   26   48   49                                                  
CONECT   36   17   18   24   41                                             
CONECT   37   28                                                            
CONECT   38   23   33                                                       
CONECT   39   25   29                                                       
CONECT   40   26   30                                                       
CONECT   41   34   36                                                       
CONECT   42   21   27   31                                                  
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   31                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   35                                                            
CONECT   50   22   30                                                       
CONECT   51   23                                                            
CONECT   52   25                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

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3D PDB for #<Metabolite:0x00007f9238e30798>
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SMILES for #<Metabolite:0x00007f9238e30798>
[H][C@](C)(CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C(O)=O)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)CCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f9238e30798>
InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
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Synonyms
ValueSource
2-((4'-((S)-3-((R)-4-Amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylateGenerator
Molecular FormulaC36H52N6O7S
Average Mass712.91
Monoisotopic Mass712.361819212
IUPAC Name2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazole-4-carboxylic acid
Traditional Name2-{3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazole-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C(O)=O)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
InChI KeyCYECZFOLZAKWQB-UKILVPOCSA-N