MiMeDB: Showing metabocard for Pyoverdin Pf/3 ATCC 17400 (MMDBc0004125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:15:19 UTC

Update Date

2022-08-31 06:21:52 UTC

Metabolite ID

MMDBc0004125

Metabolite Identification

Common Name

Pyoverdin Pf/3 ATCC 17400

Description

Pyoverdin Pf/3 ATCC 17400 belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Pyoverdin Pf/3 ATCC 17400.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100152D          

101105  0  0  1  0            999 V2000
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    2.9901   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9526   10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0526   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  3  56   1  57  -1  58   1
M  END


  Mrv1652305152100152D          

101105  0  0  1  0            999 V2000
   12.8901    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7151    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6526    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.2539    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.3651    2.9684    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.0526   -9.1776    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8901    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    3.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    7.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901    4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    9.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026   10.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    9.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 26  1  1  6  0  0  0
 27  2  1  6  0  0  0
 28 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 30  7  1  0  0  0  0
 31 13  1  0  0  0  0
 32  8  1  0  0  0  0
 33 19  1  0  0  0  0
 34 25  1  0  0  0  0
 35 14  1  0  0  0  0
 36 21  2  0  0  0  0
 36 28  1  0  0  0  0
 37 22  1  0  0  0  0
 38 20  2  0  0  0  0
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 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
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 45 24  1  0  0  0  0
 46 29  1  0  0  0  0
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 48 27  1  0  0  0  0
 49 26  1  0  0  0  0
 50 30  1  0  0  0  0
 51 31  1  0  0  0  0
 52 34  1  0  0  0  0
 35 53  1  6  0  0  0
 54 37  1  0  0  0  0
 55 32  1  0  0  0  0
 56 15  1  0  0  0  0
 57 40  1  0  0  0  0
 58 41  2  0  0  0  0
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 60 16  1  0  0  0  0
 60 46  2  0  0  0  0
 61 17  1  0  0  0  0
 61 47  1  0  0  0  0
 62 24  1  4  0  0  0
 62 44  2  0  0  0  0
 63 23  1  4  0  0  0
 63 50  2  0  0  0  0
 64 26  1  0  0  0  0
 64 52  2  0  0  0  0
 65 27  1  0  0  0  0
 65 53  2  0  0  0  0
 66 33  1  4  0  0  0
 66 43  2  0  0  0  0
 67 31  1  0  0  0  0
 67 46  1  0  0  0  0
 29 68  1  6  0  0  0
 68 54  2  0  0  0  0
 30 69  1  1  0  0  0
 69 48  2  0  0  0  0
 32 70  1  1  0  0  0
 70 49  2  0  0  0  0
 34 71  1  1  0  0  0
 71 51  2  0  0  0  0
 72  3  1  0  0  0  0
 72 18  1  0  0  0  0
 72 55  1  0  0  0  0
 73 35  1  0  0  0  0
 73 36  1  0  0  0  0
 73 47  1  0  0  0  0
 37 74  1  1  0  0  0
 74 45  1  0  0  0  0
 75 25  1  0  0  0  0
 76 38  1  0  0  0  0
 77 39  2  0  0  0  0
 78 40  2  0  0  0  0
 79 41  1  0  0  0  0
 80 42  1  0  0  0  0
 81 43  1  0  0  0  0
 82 44  1  0  0  0  0
 83 45  2  0  0  0  0
 48 84  1  4  0  0  0
 49 85  1  4  0  0  0
 86 50  1  0  0  0  0
 51 87  1  4  0  0  0
 52 88  1  4  0  0  0
 53 89  1  4  0  0  0
 54 90  1  4  0  0  0
 91 55  2  0  0  0  0
 92 74  1  0  0  0  0
 26 93  1  1  0  0  0
 27 94  1  1  0  0  0
 29 95  1  6  0  0  0
 30 96  1  1  0  0  0
 97 31  1  0  0  0  0
 32 98  1  6  0  0  0
 34 99  1  1  0  0  0
 35100  1  1  0  0  0
 37101  1  1  0  0  0
M  CHG  3  56   1  57  -1  58   1
M  END
> <DATABASE_ID>
MMDBc0004125

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(N=C(O)[C@]1([H])CCNC2=C(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC(O)=[NH2+])C(O)=N[C@]([H])(CCCC[NH3+])C(O)=NCC(O)=NCC(=O)N(O)[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CCC([NH-])=O)C1=NCCC([H])(N1)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C)C(O)=N[C@@]1([H])CCCN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H81N19O18/c1-26(49(85)70-32-8-6-18-72(3)55(32)91)64-52(88)34(25-75)71-51(87)31-13-16-60-46(67-31)29(9-10-40(57)78)68-54(90)37(22-42(59)80)74(92)45(83)24-62-44(82)23-63-50(86)30(7-4-5-15-56)69-48(84)27(2)65-53(89)35-14-17-61-47-33(66-43(81)12-11-41(58)79)19-28-20-38(76)39(77)21-36(28)73(35)47/h19-21,26-27,29-32,34-35,37,75,92H,4-18,22-25,56H2,1-3H3,(H18,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,76,77,78,79,80,81,82,84,85,86,87,88,89,90)/p+1/t26-,27-,29-,30-,31?,32+,34+,35+,37+/m1/s1

> <INCHI_KEY>
NQQRUSFXHCJNCZ-IKJDVBAPSA-O

> <FORMULA>
C55H82N19O18

> <MOLECULAR_WEIGHT>
1297.375

> <EXACT_MASS>
1296.607973297

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
128.95371570285454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(1S)-1-{[(1R)-1-{[(1R)-1-({[({[(1S)-1-{[(1R)-4-azanidyl-1-(6-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(3S)-1-methyl-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-1,4,5,6-tetrahydropyrimidin-2-yl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl](hydroxy)carbamoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-5-azaniumylpentyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-yl]-C-hydroxycarbonimidoyl}-1-hydroxypropylidene)azanium

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-3.608283608999998

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.312487368209275

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8912325816623623

> <JCHEM_POLAR_SURFACE_AREA>
606.1900000000004

> <JCHEM_REFRACTIVITY>
368.97539999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(1S)-1-{[(1R)-1-{[(1R)-5-ammonio-1-({[({[(1S)-1-{[(1R)-4-azanidyl-1-(4-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(3S)-1-methyl-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3,4,5,6-tetrahydropyrimidin-2-yl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl](hydroxy)carbamoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-yl]-C-hydroxycarbonimidoyl}-1-hydroxypropylidene)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

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      24.062  16.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.582  -2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.532  20.212   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.892   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.122   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.682  21.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.432   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.912  20.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.602   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.372   4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.432 -14.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.892 -14.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.752   9.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.432  -6.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.582   2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.982   8.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.202  -7.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.222  21.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.582 -10.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.272  -9.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.812  -6.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.752   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.052  -1.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.132   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.912  12.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.602  16.210   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.122  -2.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.812  -9.129   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.062   5.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.202   0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.292   9.542   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.682  18.878   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.122 -10.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.372  12.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.892  -6.462   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.582  -7.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.982   2.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.502  -7.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.272  -6.462   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.912   4.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.202 -15.798   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.292   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.122 -13.130   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.822   0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.292   6.875   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.892  -9.129   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.892  -1.127   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.372  17.544   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.742   0.206   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.062  10.876   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.602  13.543   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.122  -5.128   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.752   4.207   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.222  18.878   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       4.812   4.207   0.000  0.00  0.00           N+1
HETATM   57  N   UNK     0      28.682   5.541   0.000  0.00  0.00           N-1
HETATM   58  N   UNK     0       9.432 -17.132   0.000  0.00  0.00           N+1
HETATM   59  N   UNK     0      24.062   2.874   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      21.752   6.875   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       9.432  -9.129   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      16.362   0.206   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      12.512  -1.127   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      26.372  14.877   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       7.892  -3.795   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       7.892 -11.797   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      24.062   8.208   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      23.292   4.207   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       9.432  -1.127   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      27.912  17.544   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      25.602  10.876   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      30.992  20.212   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0       7.122  -7.796   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      19.442   2.874   0.000  0.00  0.00           N+0
HETATM   75  O   UNK     0      28.682  10.876   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.962  -7.796   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.502  -5.128   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      28.682   2.874   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.742 -15.798   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      24.062   0.206   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       5.582 -13.130   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.052   1.540   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      19.442   0.206   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       7.122   0.206   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      25.602  18.878   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      12.512   1.540   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      23.292  12.209   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      24.062  13.543   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       5.582  -5.128   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      20.982   5.541   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      30.992  17.544   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      18.672   4.207   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0      24.832  17.544   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.352  -1.127   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      24.832   6.875   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.972   1.540   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      24.832   9.542   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      27.142  18.878   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      27.142  13.543   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.352  -6.462   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      22.522   2.874   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   72                                                            
CONECT    4    5    7                                                       
CONECT    5    4   15                                                       
CONECT    6    8   18                                                       
CONECT    7    4   30                                                       
CONECT    8    6   32                                                       
CONECT    9   10   29                                                       
CONECT   10    9   40                                                       
CONECT   11   12   41                                                       
CONECT   12   11   43                                                       
CONECT   13   16   31                                                       
CONECT   14   17   35                                                       
CONECT   15    5   56                                                       
CONECT   16   13   60                                                       
CONECT   17   14   61                                                       
CONECT   18    6   72                                                       
CONECT   19   28   33                                                       
CONECT   20   28   38                                                       
CONECT   21   36   39                                                       
CONECT   22   37   42                                                       
CONECT   23   44   63                                                       
CONECT   24   45   62                                                       
CONECT   25   34   75                                                       
CONECT   26    1   49   64   93                                             
CONECT   27    2   48   65   94                                             
CONECT   28   19   20   36                                                  
CONECT   29    9   46   68   95                                             
CONECT   30    7   50   69   96                                             
CONECT   31   13   51   67   97                                             
CONECT   32    8   55   70   98                                             
CONECT   33   19   47   66                                                  
CONECT   34   25   52   71   99                                             
CONECT   35   14   53   73  100                                             
CONECT   36   21   28   73                                                  
CONECT   37   22   54   74  101                                             
CONECT   38   20   39   76                                                  
CONECT   39   21   38   77                                                  
CONECT   40   10   57   78                                                  
CONECT   41   11   58   79                                                  
CONECT   42   22   59   80                                                  
CONECT   43   12   66   81                                                  
CONECT   44   23   62   82                                                  
CONECT   45   24   74   83                                                  
CONECT   46   29   60   67                                                  
CONECT   47   33   61   73                                                  
CONECT   48   27   69   84                                                  
CONECT   49   26   70   85                                                  
CONECT   50   30   63   86                                                  
CONECT   51   31   71   87                                                  
CONECT   52   34   64   88                                                  
CONECT   53   35   65   89                                                  
CONECT   54   37   68   90                                                  
CONECT   55   32   72   91                                                  
CONECT   56   15                                                            
CONECT   57   40                                                            
CONECT   58   41                                                            
CONECT   59   42                                                            
CONECT   60   16   46                                                       
CONECT   61   17   47                                                       
CONECT   62   24   44                                                       
CONECT   63   23   50                                                       
CONECT   64   26   52                                                       
CONECT   65   27   53                                                       
CONECT   66   33   43                                                       
CONECT   67   31   46                                                       
CONECT   68   29   54                                                       
CONECT   69   30   48                                                       
CONECT   70   32   49                                                       
CONECT   71   34   51                                                       
CONECT   72    3   18   55                                                  
CONECT   73   35   36   47                                                  
CONECT   74   37   45   92                                                  
CONECT   75   25                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   53                                                            
CONECT   90   54                                                            
CONECT   91   55                                                            
CONECT   92   74                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

Synonyms

Not Available

Molecular Formula

C₅₅H₈₂N₁₉O₁₈

Average Mass

1297.375

Monoisotopic Mass

1296.607973297

IUPAC Name

(3-{[(1S)-1-{[(1R)-1-{[(1R)-1-({[({[(1S)-1-{[(1R)-4-azanidyl-1-(6-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(3S)-1-methyl-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-1,4,5,6-tetrahydropyrimidin-2-yl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl](hydroxy)carbamoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-5-azaniumylpentyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-yl]-C-hydroxycarbonimidoyl}-1-hydroxypropylidene)azanium

Traditional Name

(3-{[(1S)-1-{[(1R)-1-{[(1R)-5-ammonio-1-({[({[(1S)-1-{[(1R)-4-azanidyl-1-(4-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(3S)-1-methyl-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3,4,5,6-tetrahydropyrimidin-2-yl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl](hydroxy)carbamoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-yl]-C-hydroxycarbonimidoyl}-1-hydroxypropylidene)azanium

CAS Registry Number

Not Available

SMILES

[H][C@](C)(N=C(O)[C@]1([H])CCNC2=C(C=C3C=C(O)C(=O)C=C3N12)N=C(O)CCC(O)=[NH2+])C(O)=N[C@]([H])(CCCC[NH3+])C(O)=NCC(O)=NCC(=O)N(O)[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CCC([NH-])=O)C1=NCCC([H])(N1)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C)C(O)=N[C@@]1([H])CCCN(C)C1=O

InChI Identifier

InChI=1S/C55H81N19O18/c1-26(49(85)70-32-8-6-18-72(3)55(32)91)64-52(88)34(25-75)71-51(87)31-13-16-60-46(67-31)29(9-10-40(57)78)68-54(90)37(22-42(59)80)74(92)45(83)24-62-44(82)23-63-50(86)30(7-4-5-15-56)69-48(84)27(2)65-53(89)35-14-17-61-47-33(66-43(81)12-11-41(58)79)19-28-20-38(76)39(77)21-36(28)73(35)47/h19-21,26-27,29-32,34-35,37,75,92H,4-18,22-25,56H2,1-3H3,(H18,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,76,77,78,79,80,81,82,84,85,86,87,88,89,90)/p+1/t26-,27-,29-,30-,31?,32+,34+,35+,37+/m1/s1

InChI Key

NQQRUSFXHCJNCZ-IKJDVBAPSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Delta amino acid or derivatives
Gamma amino acid or derivatives
Alpha-amino acid amide
Hydroxyquinoline
Aminoquinoline
Quinoline
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Piperidinone
Delta-lactam
Imidolactam
Benzenoid
Pyridine
Piperidine
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Cyclic ketone
Lactam
Hydroxamic acid
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carbene-type 1,3-dipolar compound
Carboximidamide
Secondary amine
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-3.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	606.19 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	368.98 m³·mol⁻¹	ChemAxon
Polarizability	128.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584043

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pyoverdin Pf/3 ATCC 17400 (MMDBc0004125)

MOL for #<Metabolite:0x00007fdb1a405b80>

3D MOL for #<Metabolite:0x00007fdb1a405b80>

3D SDF for #<Metabolite:0x00007fdb1a405b80>

3D-SDF for #<Metabolite:0x00007fdb1a405b80>

PDB for #<Metabolite:0x00007fdb1a405b80>

3D PDB for #<Metabolite:0x00007fdb1a405b80>

SMILES for #<Metabolite:0x00007fdb1a405b80>

INCHI for #<Metabolite:0x00007fdb1a405b80>

Structure for #<Metabolite:0x00007fdb1a405b80>

3D Structure for #<Metabolite:0x00007fdb1a405b80>