Showing metabocard for Baumannoferrin B (MMDBc0002762)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:01:14 UTC
Update Date2022-08-31 06:19:47 UTC
Metabolite IDMMDBc0002762
Metabolite Identification
Common NameBaumannoferrin B
Description1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd4086ab0>


  Mrv1652305142123012D          

 43 43  0  0  0  0            999 V2000
   -3.1979   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   15.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   16.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212   15.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6561   17.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9886   16.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7081   15.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   18.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   16.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   17.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 20  2  0  0  0  0
 29 14  1  4  0  0  0
 29 23  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecd4086ab0>

Download
3D SDF for #<Metabolite:0x00007fecd4086ab0>

  Mrv1652305142123012D          

 43 43  0  0  0  0            999 V2000
   -3.1979   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   15.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   16.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   16.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212   15.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   16.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205   17.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6561   17.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9886   16.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   16.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   16.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7081   15.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   15.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   18.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5698   18.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097   16.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   17.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   17.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 20  2  0  0  0  0
 29 14  1  4  0  0  0
 29 23  2  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002762

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)

> <INCHI_KEY>
UKCQMIFZQBMVKR-UHFFFAOYSA-N

> <FORMULA>
C27H44N4O12

> <MOLECULAR_WEIGHT>
616.665

> <EXACT_MASS>
616.295572873

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.72458133357015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-3.327470638162805

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.606004977256267

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.184171921049635

> <JCHEM_PKA_STRONGEST_BASIC>
12.167221322016694

> <JCHEM_POLAR_SURFACE_AREA>
258.15999999999997

> <JCHEM_REFRACTIVITY>
148.5310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecd4086ab0>
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PDB for #<Metabolite:0x00007fecd4086ab0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -5.969  31.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.636  30.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.302  31.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.968  30.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.635  31.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.699  30.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.033  31.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.366  30.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.035  31.486   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.700  31.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.373  28.864   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.038  30.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.143  30.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.368  30.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.704  31.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.701  30.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.703  30.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.369  31.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.372  31.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.037  31.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.034  30.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.866  29.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.036  30.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.369  33.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.372  33.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.358  32.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.112  31.342   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      19.371  30.716   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      12.702  31.486   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       7.367  31.486   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      24.705  30.716   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      18.037  33.026   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.034  29.176   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.722  28.154   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.036  29.176   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.036  33.796   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.703  33.796   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.038  33.796   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.705  33.796   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.197  33.779   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      28.765  31.621   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.342  32.676   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.367  33.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   14   16                                                       
CONECT   10    8   21                                                       
CONECT   11   13   22                                                       
CONECT   12   15   19                                                       
CONECT   13   11   27                                                       
CONECT   14    9   29                                                       
CONECT   15   12   28                                                       
CONECT   16    9   30                                                       
CONECT   17   18   20                                                       
CONECT   18   17   23   24                                                  
CONECT   19   12   25   31                                                  
CONECT   20   17   28   32                                                  
CONECT   21   10   30   33                                                  
CONECT   22   11   31   34                                                  
CONECT   23   18   29   35                                                  
CONECT   24   18   36   37                                                  
CONECT   25   19   38   39                                                  
CONECT   26   27   40   41                                                  
CONECT   27   13   26   31   42                                             
CONECT   28   15   20                                                       
CONECT   29   14   23                                                       
CONECT   30   16   21   43                                                  
CONECT   31   19   22   27                                                  
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   30                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

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3D PDB for #<Metabolite:0x00007fecd4086ab0>
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SMILES for #<Metabolite:0x00007fecd4086ab0>
CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007fecd4086ab0>
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)
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Synonyms
ValueSource
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylateGenerator
Molecular FormulaC27H44N4O12
Average Mass616.665
Monoisotopic Mass616.295572873
IUPAC Name1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid
Traditional Name1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)
InChI KeyUKCQMIFZQBMVKR-UHFFFAOYSA-N