MiMeDB: Showing metabocard for Pholipeptin (MMDBc0008247)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:08:28 UTC

Update Date

2022-08-31 06:28:19 UTC

Metabolite ID

MMDBc0008247

Metabolite Identification

Common Name

Pholipeptin

Description

Pholipeptin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Pholipeptin.

Structure

MOL SDF PDB SMILES InChI

Pholipeptin
  Mrv1652309282023342D          

 95 95  0  0  0  0            999 V2000
    7.1153   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3528   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7260    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4626    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    3.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    3.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    4.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    3.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4122    3.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    2.6237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2691    1.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7929   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7699   -2.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7260   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -4.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -5.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -4.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -4.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    4.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1124    5.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1736    4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5318    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
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  8 95  1  0  0  0  0
 65 29  1  0  0  0  0
M  END

Pholipeptin
  Mrv1652309282023342D          

 95 95  0  0  0  0            999 V2000
    7.1153   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3528   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7260    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4626    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2512    4.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    3.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4122    3.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7699    2.6237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7929   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7699   -2.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -3.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -3.5443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6172   -3.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -3.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -4.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -3.6762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7871   -3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0008247

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(O)CC(=O)N[C@H](CC(C)C)C(=O)NC(CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CC(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39?,40+,41+,42+,43+,44+,45?,46?,47+,48+,52-,53-/m0/s1

> <INCHI_KEY>
FIDWFJZZQLPPLI-FRYCLEKBSA-N

> <FORMULA>
C64H111N11O20

> <MOLECULAR_WEIGHT>
1354.649

> <EXACT_MASS>
1353.800685018

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
206

> <JCHEM_AVERAGE_POLARIZABILITY>
144.08070170043814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-{3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido}-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7159578473333393

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1428451044529435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.434973625018142

> <JCHEM_POLAR_SURFACE_AREA>
481.68999999999994

> <JCHEM_REFRACTIVITY>
340.85760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-{3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido}-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pholipeptin                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-20         0                                  
HETATM    1  C   UNK     0      13.282 -16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.052 -14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.282 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.052 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.282 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.052  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.282  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.052  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.282  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.052  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.592  -4.001   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.282  -2.667   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.052  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.592  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.362   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.902   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.592   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.282   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.052   1.334   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      11.742   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.972   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.742   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.972   4.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.742   5.335   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.432   4.001   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.432   1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.662   2.667   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.662   0.000   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.122   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.955   1.531   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.464   2.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.670   4.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.896   5.242   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.611   5.428   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.336   6.292   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.905   6.862   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.386   7.111   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.469   8.649   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.152   7.028   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -2.636   6.616   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.997   5.895   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.861   7.169   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.170   4.898   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.102   3.672   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.749   2.274   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.208   2.766   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.080   0.770   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -7.080  -0.770   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -6.749  -2.274   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.208  -2.766   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.102  -3.672   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -5.170  -4.898   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.997  -5.895   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.861  -7.169   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.636  -6.616   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      -1.152  -7.028   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       0.386  -7.111   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.469  -8.649   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.905  -6.862   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       3.336  -6.292   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       4.611  -5.428   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.608  -6.602   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.670  -4.310   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       6.464  -2.990   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       6.955  -1.531   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.459  -1.862   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.896  -5.242   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.701  -6.770   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.927  -7.702   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.281  -7.365   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.317  -8.346   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.238  -9.445   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.650 -10.929   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.253  -9.060   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -3.206  -8.047   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -4.730  -8.268   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -7.422  -4.466   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.769  -3.720   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -10.089  -4.514   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.797  -2.180   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -8.611   0.937   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.232   2.346   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -6.288   5.957   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -5.930   7.455   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -7.048   8.514   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -4.454   7.893   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -1.401   8.548   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.210   9.523   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.842   9.092   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.091  10.612   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       4.057   7.653   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       3.240   8.958   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       5.596   7.708   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       8.459   1.862   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      15.592  -6.668   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   95                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   65                                                  
CONECT   30   29   31   94                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   91                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   87                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   83                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   81                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   77                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   75                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   71                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   29                                                  
CONECT   66   65                                                            
CONECT   67   63   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   59   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   55   76                                                       
CONECT   76   75                                                            
CONECT   77   51   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   47   82                                                       
CONECT   82   81                                                            
CONECT   83   43   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   39   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89                                                            
CONECT   91   35   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   30                                                            
CONECT   95    8                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

Synonyms

Not Available

Molecular Formula

C₆₄H₁₁₁N₁₁O₂₀

Average Mass

1354.649

Monoisotopic Mass

1353.800685018

IUPAC Name

(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-{3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido}-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)CC(=O)N[C@H](CC(C)C)C(=O)NC(CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CC(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)C(O)=O

InChI Identifier

InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39?,40+,41+,42+,43+,44+,45?,46?,47+,48+,52-,53-/m0/s1

InChI Key

FIDWFJZZQLPPLI-FRYCLEKBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Leucine or derivatives
Aspartic acid or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.72	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	481.69 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	340.86 m³·mol⁻¹	ChemAxon
Polarizability	144.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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	2	Human feces; 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

C00028829

Chemspider ID

8900476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10725143

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 Pholipeptin (MMDBc0008247)

MOL for #<Metabolite:0x00007fdb368fc258>

3D MOL for #<Metabolite:0x00007fdb368fc258>

3D SDF for #<Metabolite:0x00007fdb368fc258>

3D-SDF for #<Metabolite:0x00007fdb368fc258>

PDB for #<Metabolite:0x00007fdb368fc258>

3D PDB for #<Metabolite:0x00007fdb368fc258>

SMILES for #<Metabolite:0x00007fdb368fc258>

INCHI for #<Metabolite:0x00007fdb368fc258>

Structure for #<Metabolite:0x00007fdb368fc258>

3D Structure for #<Metabolite:0x00007fdb368fc258>