Showing metabocard for Methanofuran (MMDBc0010138)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:25:06 UTC
Update Date2022-08-31 06:31:17 UTC
Metabolite IDMMDBc0010138
Metabolite Identification
Common NameMethanofuran
Descriptionmethanofuran, also known as CDR factor, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on methanofuran.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f3e34ad73d8>


  Mrv1652305152104252D          

 53 54  0  0  0  0            999 V2000
  -12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    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
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    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
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1865   12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5590   12.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5191   13.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7385   13.0650    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
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0439   13.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3260   13.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 36 14  1  4  0  0  0
 36 27  2  0  0  0  0
 37 26  1  4  0  0  0
 37 28  2  0  0  0  0
 38 25  1  4  0  0  0
 38 29  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 17  1  0  0  0  0
 52 21  1  0  0  0  0
 53 18  1  0  0  0  0
 53 22  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f3e34ad73d8>

Download
3D SDF for #<Metabolite:0x00007f3e34ad73d8>

  Mrv1652305152104252D          

 53 54  0  0  0  0            999 V2000
  -12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    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
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    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
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1865   12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5590   12.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5191   13.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7385   13.0650    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
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0439   13.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3260   13.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 19  1  2  0  0  0  0
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 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
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 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 36 14  1  4  0  0  0
 36 27  2  0  0  0  0
 37 26  1  4  0  0  0
 37 28  2  0  0  0  0
 38 25  1  4  0  0  0
 38 29  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 17  1  0  0  0  0
 52 21  1  0  0  0  0
 53 18  1  0  0  0  0
 53 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010138

> <DATABASE_NAME>
MIME

> <SMILES>
NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

> <INCHI_KEY>
CKRUWFDORAQSRC-UHFFFAOYSA-N

> <FORMULA>
C34H44N4O15

> <MOLECULAR_WEIGHT>
748.739

> <EXACT_MASS>
748.280316733

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01298382605538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
1.6874384016666668

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.188785101458051

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7088690535287903

> <JCHEM_POLAR_SURFACE_AREA>
332.65999999999997

> <JCHEM_REFRACTIVITY>
180.18810000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f3e34ad73d8>
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PDB for #<Metabolite:0x00007f3e34ad73d8>
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     -24.006  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340  23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.674  21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339  21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.081  23.244   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -34.644  24.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.341  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -30.836  25.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.006  21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -30.675  23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -26.674  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -33.112  24.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672  21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337  21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -35.549  25.473   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -20.005  20.790   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -13.337  13.860   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -14.670  19.250   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0     -18.672  23.100   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.670  11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.338  19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  14.630   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.337  23.100   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003  20.790   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -16.004  12.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.338  14.630   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -28.007  23.870   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -32.342  25.722   0.000  0.00  0.00           O+0
CONECT    1    3   19                                                       
CONECT    2    4   19                                                       
CONECT    3    1   21                                                       
CONECT    4    2   21                                                       
CONECT    5    9   23                                                       
CONECT    6   12   24                                                       
CONECT    7   10   25                                                       
CONECT    8   11   26                                                       
CONECT    9    5   28                                                       
CONECT   10    7   27                                                       
CONECT   11    8   29                                                       
CONECT   12    6   30                                                       
CONECT   13   14   19                                                       
CONECT   14   13   36                                                       
CONECT   15   20   22                                                       
CONECT   16   22   35                                                       
CONECT   17   20   52                                                       
CONECT   18   20   53                                                       
CONECT   19    1    2   13                                                  
CONECT   20   15   17   18                                                  
CONECT   21    3    4   52                                                  
CONECT   22   15   16   53                                                  
CONECT   23    5   24   31                                                  
CONECT   24    6   23   32                                                  
CONECT   25    7   33   38                                                  
CONECT   26    8   34   37                                                  
CONECT   27   10   36   39                                                  
CONECT   28    9   37   40                                                  
CONECT   29   11   38   41                                                  
CONECT   30   12   42   43                                                  
CONECT   31   23   44   45                                                  
CONECT   32   24   46   47                                                  
CONECT   33   25   48   49                                                  
CONECT   34   26   50   51                                                  
CONECT   35   16                                                            
CONECT   36   14   27                                                       
CONECT   37   26   28                                                       
CONECT   38   25   29                                                       
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   34                                                            
CONECT   52   17   21                                                       
CONECT   53   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

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3D PDB for #<Metabolite:0x00007f3e34ad73d8>
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SMILES for #<Metabolite:0x00007f3e34ad73d8>
NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1
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INCHI for #<Metabolite:0x00007f3e34ad73d8>
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
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Synonyms
ValueSource
CDR FactorMeSH
Carbon dioxide reduction factorMeSH
Molecular FormulaC34H44N4O15
Average Mass748.739
Monoisotopic Mass748.280316733
IUPAC Name1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid
Traditional Name1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid
CAS Registry NumberNot Available
SMILES
NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1
InChI Identifier
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChI KeyCKRUWFDORAQSRC-UHFFFAOYSA-N