MiMeDB: Showing metabocard for Pyoverdin Pf CCM 2798 (MMDBc0014123)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:15:22 UTC

Update Date

2022-08-31 06:37:14 UTC

Metabolite ID

MMDBc0014123

Metabolite Identification

Common Name

Pyoverdin Pf CCM 2798

Description

Pyoverdin Pf CCM 2798 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 CCM 2798.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107152D          

 94 98  0  0  1  0            999 V2000
   12.4330   10.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    6.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8339    8.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1039    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -5.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -4.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9731    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229    7.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1334    9.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1418   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4330    5.9505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3021   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7621   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6229    3.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925    3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -3.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -9.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -7.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4035    7.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 20  1  1  6  0  0  0
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 94 33  1  0  0  0  0
M  CHG  3  49  -1  50   1  51   1
M  END


  Mrv1652305152107152D          

 94 98  0  0  1  0            999 V2000
   12.4330   10.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    6.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3528    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8422   -5.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0321   -0.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -2.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2938    6.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -4.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229    3.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925    3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -3.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -9.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -7.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4035    7.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722  -10.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533   10.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828    6.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -3.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132    4.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9436    7.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0238    6.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431   10.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030    6.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422   -0.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2938    9.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -1.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    3.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -4.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    3.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -8.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 20  1  1  6  0  0  0
 21  2  1  6  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23  5  1  0  0  0  0
 24  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 29 12  2  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 31 11  2  0  0  0  0
 32 12  1  0  0  0  0
 32 31  1  0  0  0  0
 33 14  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 33  1  0  0  0  0
 40 26  1  0  0  0  0
 41 25  2  0  0  0  0
 42 20  1  0  0  0  0
 43 21  1  0  0  0  0
 44 23  1  0  0  0  0
 28 45  1  6  0  0  0
 46 30  1  0  0  0  0
 47 24  1  0  0  0  0
 48 27  1  0  0  0  0
 49 34  1  0  0  0  0
 50 39  2  0  0  0  0
 51  7  1  0  0  0  0
 51 40  2  0  0  0  0
 52  8  1  0  0  0  0
 52 41  1  0  0  0  0
 53 15  1  4  0  0  0
 53 43  2  0  0  0  0
 54 16  1  4  0  0  0
 54 42  2  0  0  0  0
 55 17  1  4  0  0  0
 55 44  2  0  0  0  0
 56 20  1  0  0  0  0
 56 36  2  0  0  0  0
 57 21  1  0  0  0  0
 57 46  2  0  0  0  0
 24 58  1  1  0  0  0
 58 37  2  0  0  0  0
 59 25  1  4  0  0  0
 59 35  2  0  0  0  0
 27 60  1  6  0  0  0
 60 38  2  0  0  0  0
 61 23  1  0  0  0  0
 61 40  1  0  0  0  0
 62 26  1  4  0  0  0
 62 45  2  0  0  0  0
 63  9  1  0  0  0  0
 63 47  1  0  0  0  0
 64 28  1  0  0  0  0
 64 29  1  0  0  0  0
 64 41  1  0  0  0  0
 30 65  1  6  0  0  0
 65 48  1  0  0  0  0
 66 18  1  0  0  0  0
 67 19  1  0  0  0  0
 68 31  1  0  0  0  0
 69 32  2  0  0  0  0
 70 33  1  0  0  0  0
 71 34  2  0  0  0  0
 72 35  1  0  0  0  0
 36 73  1  4  0  0  0
 37 74  1  4  0  0  0
 38 75  1  4  0  0  0
 76 39  1  0  0  0  0
 77 42  1  0  0  0  0
 78 43  1  0  0  0  0
 79 44  1  0  0  0  0
 80 45  1  0  0  0  0
 46 81  1  4  0  0  0
 82 47  2  0  0  0  0
 83 48  2  0  0  0  0
 84 63  1  0  0  0  0
 85 65  1  0  0  0  0
 20 86  1  1  0  0  0
 21 87  1  1  0  0  0
 88 23  1  0  0  0  0
 24 89  1  6  0  0  0
 90 26  1  0  0  0  0
 27 91  1  6  0  0  0
 28 92  1  1  0  0  0
 30 93  1  6  0  0  0
 94 33  1  0  0  0  0
M  CHG  3  49  -1  50   1  51   1
M  END
> <DATABASE_ID>
MMDBc0014123

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CC(O)=NC1=C2NCC[C@]([H])(N2C2=CC(=O)C(O)=CC2=C1)C(O)=NC([H])(CO)C1=[NH+]CCC([H])(N1)C(O)=NCC(O)=N[C@@]([H])(CO)C(=O)N(O)[C@]([H])(CC([NH-])=O)C(O)=N[C@@]([H])(C)C(O)=NCC(O)=N[C@]([H])(C)C(O)=NCC(O)=N[C@@]1([H])CCCN(O)C1=O)C(O)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C48H67N17O20/c1-20(42(77)54-16-37(74)58-24-4-3-9-63(84)47(24)82)56-36(73)15-53-43(78)21(2)57-46(81)30(13-34(49)71)65(85)48(83)27(19-67)60-38(75)17-55-44(79)23-5-7-51-40(61-23)26(18-66)62-45(80)28-6-8-52-41-25(59-35(72)14-33(70)39(50)76)10-22-11-31(68)32(69)12-29(22)64(28)41/h10-12,20-21,23-24,26-28,30,33,66-67,70,84-85H,3-9,13-19H2,1-2H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,68,69,71,72,73,74,75,76,77,78,79,80,81)/p+1/t20-,21+,23?,24+,26?,27+,28+,30-,33?/m1/s1

> <INCHI_KEY>
PZXWNCGKYBGCFQ-MLNIRCADSA-O

> <FORMULA>
C48H68N17O20

> <MOLECULAR_WEIGHT>
1203.17

> <EXACT_MASS>
1202.482104078

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
117.87416334833462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({[(1S)-1-{[(1R)-3-azanidyl-1-{[(1S)-1-[({[(1R)-1-[({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-3-oxopropyl](hydroxy)carbamoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-[2-hydroxy-1-({hydroxy[(1S)-8-hydroxy-9-oxo-5-[(1,3,4-trihydroxy-4-iminiumylbutylidene)amino]-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl]methylidene}amino)ethyl]-3,4,5,6-tetrahydropyrimidin-1-ium

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-5.693584191666665

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.268059085463064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.857575284951548

> <JCHEM_POLAR_SURFACE_AREA>
596.7700000000003

> <JCHEM_REFRACTIVITY>
323.29199999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(1S)-1-{[(1R)-3-azanidyl-1-{[(1S)-1-[({[(1R)-1-[({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-3-oxopropyl](hydroxy)carbamoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-[2-hydroxy-1-({hydroxy[(1S)-8-hydroxy-9-oxo-5-[(1,3,4-trihydroxy-4-iminiobutylidene)amino]-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-1-yl]methylidene}amino)ethyl]-3,4,5,6-tetrahydropyrimidin-1-ium

> <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      23.208  19.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.721  11.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.298  14.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.290  15.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.623   0.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.135  -6.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.110   0.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.143  -8.101   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.794  13.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.110 -11.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.590 -10.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.598  -7.810   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.216   5.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.135 -15.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.696  14.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.249  17.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.159   1.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.598  -3.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.216  18.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.208  11.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.102 -10.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.631  -0.243   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.778  15.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.623 -11.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.110  -3.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.680   4.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.623  -7.228   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.606  -8.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.208   7.033   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.582  -9.556   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.086  -8.101   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.631 -16.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.729   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.127 -13.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.200  16.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.257  16.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.663   3.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.639 -17.705   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.614  -1.989   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.127  -9.847   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.729  18.383   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.200  12.272   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.143   0.048   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.614  -6.063   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.712   8.488   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.274  14.018   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.192   5.287   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      26.233   7.615   0.000  0.00  0.00           N-1
HETATM   50  N   UNK     0      16.151 -17.414   0.000  0.00  0.00           N+1
HETATM   51  N   UNK     0      10.606  -0.825   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0      14.639  -9.556   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      22.704  13.727   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      26.737  17.219   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      15.647   1.503   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      23.712  16.637   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      22.704   9.652   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      30.770  16.637   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.631 -12.466   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      19.176   3.541   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.127  -1.698   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      12.118  -4.608   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      32.282  12.854   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      12.118  -8.683   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      21.696   6.742   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0       8.590  -2.571   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      17.159   5.869   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.069  -9.847   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       7.078  -6.936   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.118 -16.832   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      26.737   4.996   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.614 -14.212   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      21.192  17.510   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      28.753  14.891   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.655   4.414   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.135 -19.160   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      26.233  19.839   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      20.688  11.981   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.151  -1.116   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.102  -6.354   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      25.225   8.779   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      29.761  13.727   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      22.200   4.123   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      31.778  11.399   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      20.688   7.906   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0      24.721  19.548   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      23.712  12.563   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.639  -1.407   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      32.282  16.928   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.102  -2.280   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      20.184   6.451   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.110  -7.519   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      24.721   7.324   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      15.143 -16.250   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4    9                                                       
CONECT    4    3   24                                                       
CONECT    5    7   23                                                       
CONECT    6    8   28                                                       
CONECT    7    5   51                                                       
CONECT    8    6   52                                                       
CONECT    9    3   63                                                       
CONECT   10   22   25                                                       
CONECT   11   22   31                                                       
CONECT   12   29   32                                                       
CONECT   13   30   34                                                       
CONECT   14   33   35                                                       
CONECT   15   36   53                                                       
CONECT   16   37   54                                                       
CONECT   17   38   55                                                       
CONECT   18   26   66                                                       
CONECT   19   27   67                                                       
CONECT   20    1   42   56   86                                             
CONECT   21    2   43   57   87                                             
CONECT   22   10   11   29                                                  
CONECT   23    5   44   61   88                                             
CONECT   24    4   47   58   89                                             
CONECT   25   10   41   59                                                  
CONECT   26   18   40   62   90                                             
CONECT   27   19   48   60   91                                             
CONECT   28    6   45   64   92                                             
CONECT   29   12   22   64                                                  
CONECT   30   13   46   65   93                                             
CONECT   31   11   32   68                                                  
CONECT   32   12   31   69                                                  
CONECT   33   14   39   70   94                                             
CONECT   34   13   49   71                                                  
CONECT   35   14   59   72                                                  
CONECT   36   15   56   73                                                  
CONECT   37   16   58   74                                                  
CONECT   38   17   60   75                                                  
CONECT   39   33   50   76                                                  
CONECT   40   26   51   61                                                  
CONECT   41   25   52   64                                                  
CONECT   42   20   54   77                                                  
CONECT   43   21   53   78                                                  
CONECT   44   23   55   79                                                  
CONECT   45   28   62   80                                                  
CONECT   46   30   57   81                                                  
CONECT   47   24   63   82                                                  
CONECT   48   27   65   83                                                  
CONECT   49   34                                                            
CONECT   50   39                                                            
CONECT   51    7   40                                                       
CONECT   52    8   41                                                       
CONECT   53   15   43                                                       
CONECT   54   16   42                                                       
CONECT   55   17   44                                                       
CONECT   56   20   36                                                       
CONECT   57   21   46                                                       
CONECT   58   24   37                                                       
CONECT   59   25   35                                                       
CONECT   60   27   38                                                       
CONECT   61   23   40                                                       
CONECT   62   26   45                                                       
CONECT   63    9   47   84                                                  
CONECT   64   28   29   41                                                  
CONECT   65   30   48   85                                                  
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   48                                                            
CONECT   84   63                                                            
CONECT   85   65                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   33                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₆₈N₁₇O₂₀

Average Mass

1203.17

Monoisotopic Mass

1202.482104078

IUPAC Name

4-[({[(1S)-1-{[(1R)-3-azanidyl-1-{[(1S)-1-[({[(1R)-1-[({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-3-oxopropyl](hydroxy)carbamoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-[2-hydroxy-1-({hydroxy[(1S)-8-hydroxy-9-oxo-5-[(1,3,4-trihydroxy-4-iminiumylbutylidene)amino]-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl]methylidene}amino)ethyl]-3,4,5,6-tetrahydropyrimidin-1-ium

Traditional Name

4-[({[(1S)-1-{[(1R)-3-azanidyl-1-{[(1S)-1-[({[(1R)-1-[({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-3-oxopropyl](hydroxy)carbamoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-[2-hydroxy-1-({hydroxy[(1S)-8-hydroxy-9-oxo-5-[(1,3,4-trihydroxy-4-iminiobutylidene)amino]-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-1-yl]methylidene}amino)ethyl]-3,4,5,6-tetrahydropyrimidin-1-ium

CAS Registry Number

Not Available

SMILES

[H]C(O)(CC(O)=NC1=C2NCC[C@]([H])(N2C2=CC(=O)C(O)=CC2=C1)C(O)=NC([H])(CO)C1=[NH+]CCC([H])(N1)C(O)=NCC(O)=N[C@@]([H])(CO)C(=O)N(O)[C@]([H])(CC([NH-])=O)C(O)=N[C@@]([H])(C)C(O)=NCC(O)=N[C@]([H])(C)C(O)=NCC(O)=N[C@@]1([H])CCCN(O)C1=O)C(O)=[NH2+]

InChI Identifier

InChI=1S/C48H67N17O20/c1-20(42(77)54-16-37(74)58-24-4-3-9-63(84)47(24)82)56-36(73)15-53-43(78)21(2)57-46(81)30(13-34(49)71)65(85)48(83)27(19-67)60-38(75)17-55-44(79)23-5-7-51-40(61-23)26(18-66)62-45(80)28-6-8-52-41-25(59-35(72)14-33(70)39(50)76)10-22-11-31(68)32(69)12-29(22)64(28)41/h10-12,20-21,23-24,26-28,30,33,66-67,70,84-85H,3-9,13-19H2,1-2H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,68,69,71,72,73,74,75,76,77,78,79,80,81)/p+1/t20-,21+,23?,24+,26?,27+,28+,30-,33?/m1/s1

InChI Key

PZXWNCGKYBGCFQ-MLNIRCADSA-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
Serine or derivatives
Alpha-amino acid amide
Hydroxyquinoline
Beta amino acid or derivatives
Aminoquinoline
Quinoline
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Piperidinone
Delta-lactam
Benzenoid
Pyridine
Piperidine
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Secondary alcohol
Lactam
Hydroxamic acid
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carbene-type 1,3-dipolar compound
Carboximidamide
Secondary amine
Polyol
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	0.088 g/L	ALOGPS
logP	1.66	ALOGPS
logP	-5.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	596.77 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	323.29 m³·mol⁻¹	ChemAxon
Polarizability	117.87 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

Source Type	Source Sub-type	Species	Data Source	Reference

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

78443808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586949

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 CCM 2798 (MMDBc0014123)

MOL for #<Metabolite:0x00007fecaaa6fda8>

3D MOL for #<Metabolite:0x00007fecaaa6fda8>

3D SDF for #<Metabolite:0x00007fecaaa6fda8>

3D-SDF for #<Metabolite:0x00007fecaaa6fda8>

PDB for #<Metabolite:0x00007fecaaa6fda8>

3D PDB for #<Metabolite:0x00007fecaaa6fda8>

SMILES for #<Metabolite:0x00007fecaaa6fda8>

INCHI for #<Metabolite:0x00007fecaaa6fda8>

Structure for #<Metabolite:0x00007fecaaa6fda8>

3D Structure for #<Metabolite:0x00007fecaaa6fda8>