Showing metabocard for Amonabactin P 750 (MMDBc0014103)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:14:31 UTC
Update Date2022-08-31 06:37:13 UTC
Metabolite IDMMDBc0014103
Metabolite Identification
Common NameAmonabactin P 750
DescriptionAmonabactin P 750 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 Amonabactin P 750.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf04e3498>


  Mrv1652305152107142D          

 57 59  0  0  1  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
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 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  2  0  0  0  0
 32 29  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 25 38  1  1  0  0  0
 39 18  1  4  0  0  0
 39 30  2  0  0  0  0
 40 19  1  4  0  0  0
 40 33  2  0  0  0  0
 41 21  1  4  0  0  0
 41 34  2  0  0  0  0
 26 42  1  1  0  0  0
 42 35  2  0  0  0  0
 27 43  1  6  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 53 37  2  0  0  0  0
 54 37  1  0  0  0  0
 25 55  1  1  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf04e3498>

Download
3D SDF for #<Metabolite:0x00007fecf04e3498>

  Mrv1652305152107142D          

 57 59  0  0  1  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  2  0  0  0  0
 32 29  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 25 38  1  1  0  0  0
 39 18  1  4  0  0  0
 39 30  2  0  0  0  0
 40 19  1  4  0  0  0
 40 33  2  0  0  0  0
 41 21  1  4  0  0  0
 41 34  2  0  0  0  0
 26 42  1  1  0  0  0
 42 35  2  0  0  0  0
 27 43  1  6  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 53 37  2  0  0  0  0
 54 37  1  0  0  0  0
 25 55  1  1  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014103

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCCCN=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27-/m0/s1

> <INCHI_KEY>
AQVANOYBWBHIEH-QKDODKLFSA-N

> <FORMULA>
C37H46N6O11

> <MOLECULAR_WEIGHT>
750.806

> <EXACT_MASS>
750.322456325

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.2326842703294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
3.6018583322105027

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5870387006885815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0361910949814903

> <JCHEM_PKA_STRONGEST_BASIC>
9.416528187947094

> <JCHEM_POLAR_SURFACE_AREA>
307.18999999999994

> <JCHEM_REFRACTIVITY>
197.89970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf04e3498>
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PDB for #<Metabolite:0x00007fecf04e3498>
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      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.010   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      30.675 -10.010   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      32.008  -3.080   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      18.672  -9.240   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      34.676   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      26.674  -9.240   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      26.674 -12.320   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      41.344  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      34.676  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.677  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.009  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      28.007  -8.470   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      24.006 -10.780   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      26.674 -15.400   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   11                                                       
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   18                                                       
CONECT    7    5   19                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10    2   22                                                       
CONECT   11    3   22                                                       
CONECT   12    8   23                                                       
CONECT   13    9   24                                                       
CONECT   14    4   25                                                       
CONECT   15    5   26                                                       
CONECT   16    8   28                                                       
CONECT   17    9   29                                                       
CONECT   18    6   39                                                       
CONECT   19    7   40                                                       
CONECT   20   22   27                                                       
CONECT   21   30   41                                                       
CONECT   22   10   11   20                                                  
CONECT   23   12   31   33                                                  
CONECT   24   13   32   34                                                  
CONECT   25   14   35   38   55                                             
CONECT   26   15   36   42   56                                             
CONECT   27   20   37   43   57                                             
CONECT   28   16   31   44                                                  
CONECT   29   17   32   45                                                  
CONECT   30   21   39   46                                                  
CONECT   31   23   28   47                                                  
CONECT   32   24   29   48                                                  
CONECT   33   23   40   49                                                  
CONECT   34   24   41   50                                                  
CONECT   35   25   42   51                                                  
CONECT   36   26   43   52                                                  
CONECT   37   27   53   54                                                  
CONECT   38   25                                                            
CONECT   39   18   30                                                       
CONECT   40   19   33                                                       
CONECT   41   21   34                                                       
CONECT   42   26   35                                                       
CONECT   43   27   36                                                       
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   37                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

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3D PDB for #<Metabolite:0x00007fecf04e3498>
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SMILES for #<Metabolite:0x00007fecf04e3498>
[H][C@](N)(CCCCN=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x00007fecf04e3498>
InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27-/m0/s1
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SynonymsNot Available
Molecular FormulaC37H46N6O11
Average Mass750.806
Monoisotopic Mass750.322456325
IUPAC Name(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid
Traditional Name(2S)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCCCN=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CCCCN=C(O)C1=C(O)C(O)=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27-/m0/s1
InChI KeyAQVANOYBWBHIEH-QKDODKLFSA-N