Showing metabocard for Coprinoferrin (MMDBc0026628)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 16:16:28 UTC
Update Date2022-08-31 06:52:13 UTC
Metabolite IDMMDBc0026628
Metabolite Identification
Common NameCoprinoferrin
DescriptionCoprinoferrin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Coprinoferrin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c6e5e0b8>


  Mrv1652305152118162D          

 55 54  0  0  1  0            999 V2000
    2.6764    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578    9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3319   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    9.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3965   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9664    7.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3696    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869    4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0310    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9019    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    2.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4342    1.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7192    3.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1064    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4610   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987    6.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    1.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051   -0.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    5.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224    3.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    2.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374   -1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192    6.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0310    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514    1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    5.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8105    1.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9396    3.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  4  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 26  2  0  0  0  0
 28 37  1  6  0  0  0
 27 38  1  1  0  0  0
 38 35  2  0  0  0  0
 29 39  1  1  0  0  0
 39 34  2  0  0  0  0
 40 23  1  0  0  0  0
 40 30  1  0  0  0  0
 41 24  1  0  0  0  0
 41 31  1  0  0  0  0
 42 25  1  0  0  0  0
 42 32  1  0  0  0  0
 43 26  1  0  0  0  0
 44 30  2  0  0  0  0
 45 31  2  0  0  0  0
 46 32  2  0  0  0  0
 47 33  1  0  0  0  0
 34 48  1  4  0  0  0
 35 49  1  4  0  0  0
 50 40  1  0  0  0  0
 51 41  1  0  0  0  0
 52 42  1  0  0  0  0
 27 53  1  1  0  0  0
 28 54  1  6  0  0  0
 29 55  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c6e5e0b8>

Download
3D SDF for #<Metabolite:0x00005645c6e5e0b8>

  Mrv1652305152118162D          

 55 54  0  0  1  0            999 V2000
    2.6764    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578    9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3319   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    9.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3965   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9664    7.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3696    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869    4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5901    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0310    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9019    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    2.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4342    1.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7192    3.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1064    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4610   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987    6.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    1.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051   -0.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    5.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224    3.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    2.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374   -1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192    6.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0310    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514    1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    5.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8105    1.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9396    3.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  4  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 26  2  0  0  0  0
 28 37  1  6  0  0  0
 27 38  1  1  0  0  0
 38 35  2  0  0  0  0
 29 39  1  1  0  0  0
 39 34  2  0  0  0  0
 40 23  1  0  0  0  0
 40 30  1  0  0  0  0
 41 24  1  0  0  0  0
 41 31  1  0  0  0  0
 42 25  1  0  0  0  0
 42 32  1  0  0  0  0
 43 26  1  0  0  0  0
 44 30  2  0  0  0  0
 45 31  2  0  0  0  0
 46 32  2  0  0  0  0
 47 33  1  0  0  0  0
 34 48  1  4  0  0  0
 35 49  1  4  0  0  0
 50 40  1  0  0  0  0
 51 41  1  0  0  0  0
 52 42  1  0  0  0  0
 27 53  1  1  0  0  0
 28 54  1  6  0  0  0
 29 55  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0026628

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCCN(O)C(=O)CCCCC)(N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(C)O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C35H65N7O10/c1-5-8-11-20-30(44)40(50)23-14-17-27(33(36)47)38-35(49)29(19-16-25-42(52)32(46)22-13-10-7-3)39-34(48)28(37-26(4)43)18-15-24-41(51)31(45)21-12-9-6-2/h27-29,50-52H,5-25H2,1-4H3,(H2,36,47)(H,37,43)(H,38,49)(H,39,48)/t27-,28-,29-/m0/s1

> <INCHI_KEY>
DALRSDAVVXJVPY-AWCRTANDSA-N

> <FORMULA>
C35H65N7O10

> <MOLECULAR_WEIGHT>
743.944

> <EXACT_MASS>
743.479291321

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
81.74071094950776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-4-(N-hydroxyhexanamido)butyl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyhexanamido)butyl]-2-[(1-hydroxyethylidene)amino]-5-(N-hydroxyhexanamido)pentanimidic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.8132330841334698

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5196652004537348

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7832991025697185

> <JCHEM_PKA_STRONGEST_BASIC>
7.915468566665381

> <JCHEM_POLAR_SURFACE_AREA>
263.4699999999999

> <JCHEM_REFRACTIVITY>
205.90830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-4-(N-hydroxyhexanamido)butyl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyhexanamido)butyl]-2-[(1-hydroxyethylidene)amino]-5-(N-hydroxyhexanamido)pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c6e5e0b8>
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PDB for #<Metabolite:0x00005645c6e5e0b8>
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       4.996   1.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.808  -6.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.241  18.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.114   6.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.353  -6.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.077  17.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.615   2.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.062  -4.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.368  15.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.779   3.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.607  -4.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.204  14.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.473   3.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.823   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.749   8.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.637   4.684   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.368   1.659   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.585   7.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.234   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.316  -2.878   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.495  13.253   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.018   4.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.114  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.458   9.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.950   5.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.092   4.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.077   3.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.876   5.692   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.399   3.676   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.861  -2.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.331  12.245   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.383   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.622   3.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.712   4.684   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      19.839   2.163   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      26.241   4.180   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      19.256   5.188   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      23.331   5.188   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.854   3.171   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      28.570  -0.861   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      23.622  10.733   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      24.495   6.196   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.108   5.188   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      27.696  -3.382   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.876  12.749   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.219   1.659   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.458   2.667   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.003   3.171   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.145   1.659   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      29.734   0.147   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.077  10.229   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      16.928   3.171   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      23.913   2.163   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      20.421   6.196   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   26                                                            
CONECT    5    1    8                                                       
CONECT    6    2    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   20                                                       
CONECT   12    9   21                                                       
CONECT   13   10   22                                                       
CONECT   14   17   23                                                       
CONECT   15   18   24                                                       
CONECT   16   19   25                                                       
CONECT   17   14   27                                                       
CONECT   18   15   28                                                       
CONECT   19   16   29                                                       
CONECT   20   11   30                                                       
CONECT   21   12   31                                                       
CONECT   22   13   32                                                       
CONECT   23   14   40                                                       
CONECT   24   15   41                                                       
CONECT   25   16   42                                                       
CONECT   26    4   37   43                                                  
CONECT   27   17   33   38   53                                             
CONECT   28   18   34   37   54                                             
CONECT   29   19   35   39   55                                             
CONECT   30   20   40   44                                                  
CONECT   31   21   41   45                                                  
CONECT   32   22   42   46                                                  
CONECT   33   27   36   47                                                  
CONECT   34   28   39   48                                                  
CONECT   35   29   38   49                                                  
CONECT   36   33                                                            
CONECT   37   26   28                                                       
CONECT   38   27   35                                                       
CONECT   39   29   34                                                       
CONECT   40   23   30   50                                                  
CONECT   41   24   31   51                                                  
CONECT   42   25   32   52                                                  
CONECT   43   26                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   40                                                            
CONECT   51   41                                                            
CONECT   52   42                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

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3D PDB for #<Metabolite:0x00005645c6e5e0b8>
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SMILES for #<Metabolite:0x00005645c6e5e0b8>
[H][C@@](CCCN(O)C(=O)CCCCC)(N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(C)O)C(O)=N
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INCHI for #<Metabolite:0x00005645c6e5e0b8>
InChI=1S/C35H65N7O10/c1-5-8-11-20-30(44)40(50)23-14-17-27(33(36)47)38-35(49)29(19-16-25-42(52)32(46)22-13-10-7-3)39-34(48)28(37-26(4)43)18-15-24-41(51)31(45)21-12-9-6-2/h27-29,50-52H,5-25H2,1-4H3,(H2,36,47)(H,37,43)(H,38,49)(H,39,48)/t27-,28-,29-/m0/s1
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SynonymsNot Available
Molecular FormulaC35H65N7O10
Average Mass743.944
Monoisotopic Mass743.479291321
IUPAC Name(2S)-N-[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-4-(N-hydroxyhexanamido)butyl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyhexanamido)butyl]-2-[(1-hydroxyethylidene)amino]-5-(N-hydroxyhexanamido)pentanimidic acid
Traditional Name(2S)-N-[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-4-(N-hydroxyhexanamido)butyl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyhexanamido)butyl]-2-[(1-hydroxyethylidene)amino]-5-(N-hydroxyhexanamido)pentanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CCCN(O)C(=O)CCCCC)(N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(O)[C@]([H])(CCCN(O)C(=O)CCCCC)N=C(C)O)C(O)=N
InChI Identifier
InChI=1S/C35H65N7O10/c1-5-8-11-20-30(44)40(50)23-14-17-27(33(36)47)38-35(49)29(19-16-25-42(52)32(46)22-13-10-7-3)39-34(48)28(37-26(4)43)18-15-24-41(51)31(45)21-12-9-6-2/h27-29,50-52H,5-25H2,1-4H3,(H2,36,47)(H,37,43)(H,38,49)(H,39,48)/t27-,28-,29-/m0/s1
InChI KeyDALRSDAVVXJVPY-AWCRTANDSA-N