Showing metabocard for Fimsbactin C (MMDBc0013717)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:58:24 UTC
Update Date2022-08-31 06:36:39 UTC
Metabolite IDMMDBc0013717
Metabolite Identification
Common NameFimsbactin C
DescriptionFimsbactin C belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Fimsbactin C.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf8332da8>


  Mrv1652305152106582D          

 47 49  0  0  1  0            999 V2000
    3.7831   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -6.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -3.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -4.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  1  0  0  0
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 16  3  1  0  0  0  0
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 19 10  2  0  0  0  0
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 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
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 25 21  1  0  0  0  0
 22 26  1  6  0  0  0
 27 17  1  0  0  0  0
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 29 12  1  4  0  0  0
 29 25  2  0  0  0  0
 21 30  1  6  0  0  0
 30 26  2  0  0  0  0
 31 22  1  0  0  0  0
 31 27  2  0  0  0  0
 32 13  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  2  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 26 39  1  4  0  0  0
 40 28  2  0  0  0  0
 41 32  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 43 15  1  0  0  0  0
 43 28  1  0  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
 21 46  1  1  0  0  0
 22 47  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf8332da8>

Download
3D SDF for #<Metabolite:0x00007fecf8332da8>

  Mrv1652305152106582D          

 47 49  0  0  1  0            999 V2000
    3.7831   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -6.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -3.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -4.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  6  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  4  0  0  0
 29 25  2  0  0  0  0
 21 30  1  6  0  0  0
 30 26  2  0  0  0  0
 31 22  1  0  0  0  0
 31 27  2  0  0  0  0
 32 13  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  2  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 26 39  1  4  0  0  0
 40 28  2  0  0  0  0
 41 32  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 43 15  1  0  0  0  0
 43 28  1  0  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
 21 46  1  1  0  0  0
 22 47  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013717

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(OC(=O)C1=C(O)C(O)=CC=C1)[C@]([H])(N=C(O)[C@@]1([H])N=C(O[C@]1([H])C)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N4O11/c1-14-22(31-27(42-14)17-8-6-10-19(34)23(17)36)26(39)30-21(25(38)29-12-4-5-13-32(41)16(3)33)15(2)43-28(40)18-9-7-11-20(35)24(18)37/h6-11,14-15,21-22,34-37,41H,4-5,12-13H2,1-3H3,(H,29,38)(H,30,39)/t14-,15-,21+,22+/m1/s1

> <INCHI_KEY>
RUWXGLOMCAWQQD-SDVFQCAASA-N

> <FORMULA>
C28H34N4O11

> <MOLECULAR_WEIGHT>
602.597

> <EXACT_MASS>
602.222407931

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.49832992333796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]butanimidic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.3357525793071143

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.002154516527123

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.068445974932275

> <JCHEM_PKA_STRONGEST_BASIC>
11.525742529662018

> <JCHEM_POLAR_SURFACE_AREA>
234.52999999999994

> <JCHEM_REFRACTIVITY>
151.02170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf8332da8>
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PDB for #<Metabolite:0x00007fecf8332da8>
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       7.062  -5.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.786 -12.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.160 -11.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.881 -13.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.742  -7.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.628 -10.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.350 -13.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.723 -12.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.002  -9.552   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       5.496  -9.232   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.444 -14.857   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.192 -12.044   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.772  -8.218   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       5.545  -6.104   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.043  -8.539   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10    6   19                                                       
CONECT   11    7   20                                                       
CONECT   12    4   29                                                       
CONECT   13    5   32                                                       
CONECT   14    1   22   42   44                                             
CONECT   15    2   21   43   45                                             
CONECT   16    3   32   33                                                  
CONECT   17    8   23   27                                                  
CONECT   18    9   24   28                                                  
CONECT   19   10   23   34                                                  
CONECT   20   11   24   35                                                  
CONECT   21   15   25   30   46                                             
CONECT   22   14   26   31   47                                             
CONECT   23   17   19   36                                                  
CONECT   24   18   20   37                                                  
CONECT   25   21   29   38                                                  
CONECT   26   22   30   39                                                  
CONECT   27   17   31   42                                                  
CONECT   28   18   40   43                                                  
CONECT   29   12   25                                                       
CONECT   30   21   26                                                       
CONECT   31   22   27                                                       
CONECT   32   13   16   41                                                  
CONECT   33   16                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   28                                                            
CONECT   41   32                                                            
CONECT   42   14   27                                                       
CONECT   43   15   28                                                       
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

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3D PDB for #<Metabolite:0x00007fecf8332da8>
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SMILES for #<Metabolite:0x00007fecf8332da8>
[H][C@](C)(OC(=O)C1=C(O)C(O)=CC=C1)[C@]([H])(N=C(O)[C@@]1([H])N=C(O[C@]1([H])C)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O
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INCHI for #<Metabolite:0x00007fecf8332da8>
InChI=1S/C28H34N4O11/c1-14-22(31-27(42-14)17-8-6-10-19(34)23(17)36)26(39)30-21(25(38)29-12-4-5-13-32(41)16(3)33)15(2)43-28(40)18-9-7-11-20(35)24(18)37/h6-11,14-15,21-22,34-37,41H,4-5,12-13H2,1-3H3,(H,29,38)(H,30,39)/t14-,15-,21+,22+/m1/s1
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SynonymsNot Available
Molecular FormulaC28H34N4O11
Average Mass602.597
Monoisotopic Mass602.222407931
IUPAC Name(2S,3R)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]butanimidic acid
Traditional Name(2S,3R)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]butanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(OC(=O)C1=C(O)C(O)=CC=C1)[C@]([H])(N=C(O)[C@@]1([H])N=C(O[C@]1([H])C)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O
InChI Identifier
InChI=1S/C28H34N4O11/c1-14-22(31-27(42-14)17-8-6-10-19(34)23(17)36)26(39)30-21(25(38)29-12-4-5-13-32(41)16(3)33)15(2)43-28(40)18-9-7-11-20(35)24(18)37/h6-11,14-15,21-22,34-37,41H,4-5,12-13H2,1-3H3,(H,29,38)(H,30,39)/t14-,15-,21+,22+/m1/s1
InChI KeyRUWXGLOMCAWQQD-SDVFQCAASA-N