MiMeDB: Showing metabocard for AIP I (MMDBc0011404)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:16:37 UTC

Update Date

2022-08-31 06:33:00 UTC

Metabolite ID

MMDBc0011404

Metabolite Identification

Common Name

AIP I

Description

CHEMBL2337554 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on CHEMBL2337554.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105162D          

 76 78  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 35  1  0  0  0  0
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 47 30  1  0  0  0  0
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 31 48  1  1  0  0  0
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 27 69  1  6  0  0  0
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 31 73  1  1  0  0  0
 32 74  1  6  0  0  0
 34 75  1  1  0  0  0
 35 76  1  6  0  0  0
M  END


  Mrv1652305152105162D          

 76 78  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 28  1  0  0  0  0
 27 44  1  6  0  0  0
 45 28  1  0  0  0  0
 45 41  2  0  0  0  0
 46 29  1  0  0  0  0
 46 37  2  0  0  0  0
 47 30  1  0  0  0  0
 47 40  2  0  0  0  0
 31 48  1  1  0  0  0
 48 36  2  0  0  0  0
 32 49  1  6  0  0  0
 49 42  2  0  0  0  0
 50 34  1  0  0  0  0
 50 38  2  0  0  0  0
 35 51  1  1  0  0  0
 51 39  2  0  0  0  0
 52 20  1  0  0  0  0
 23 53  1  1  0  0  0
 54 26  1  0  0  0  0
 55 33  2  0  0  0  0
 56 33  1  0  0  0  0
 36 57  1  4  0  0  0
 37 58  1  4  0  0  0
 38 59  1  4  0  0  0
 39 60  1  4  0  0  0
 40 61  1  4  0  0  0
 41 62  1  4  0  0  0
 42 63  1  4  0  0  0
 64 43  2  0  0  0  0
 65  4  1  0  0  0  0
 65 16  1  0  0  0  0
 66 21  1  0  0  0  0
 66 43  1  0  0  0  0
 22 67  1  6  0  0  0
 23 68  1  1  0  0  0
 27 69  1  6  0  0  0
 28 70  1  1  0  0  0
 29 71  1  1  0  0  0
 30 72  1  1  0  0  0
 31 73  1  1  0  0  0
 32 74  1  6  0  0  0
 34 75  1  1  0  0  0
 35 76  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011404

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@@]1([H])CSC(=O)[C@]([H])(CCSC)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC(O)=O)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1

> <INCHI_KEY>
QPIROHVZMLYRNN-YRNJLPRFSA-N

> <FORMULA>
C43H60N8O13S2

> <MOLECULAR_WEIGHT>
961.12

> <EXACT_MASS>
960.372126372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
98.3572922099449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,15R)-15-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-12-yl]acetic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
4.188912693333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9926043858040763

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5330716510908076

> <JCHEM_POLAR_SURFACE_AREA>
369.21

> <JCHEM_REFRACTIVITY>
245.22720000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12S,15R)-15-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-12-yl]acetic acid

> <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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   65  S   UNK     0       4.001   5.390   0.000  0.00  0.00           S+0
HETATM   66  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   67  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.667   0.000   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.667   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.231  -0.976   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.667  -4.620   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.001  -2.310   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   65                                                            
CONECT    5    1   22                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   24                                                       
CONECT   10    8   24                                                       
CONECT   11   13   25                                                       
CONECT   12   14   25                                                       
CONECT   13   11   26                                                       
CONECT   14   12   26                                                       
CONECT   15   16   28                                                       
CONECT   16   15   65                                                       
CONECT   17   25   27                                                       
CONECT   18   24   29                                                       
CONECT   19   30   33                                                       
CONECT   20   31   52                                                       
CONECT   21   32   66                                                       
CONECT   22    2    5   34   67                                             
CONECT   23    3   35   53   68                                             
CONECT   24    9   10   18                                                  
CONECT   25   11   12   17                                                  
CONECT   26   13   14   54                                                  
CONECT   27   17   36   44   69                                             
CONECT   28   15   43   45   70                                             
CONECT   29   18   38   46   71                                             
CONECT   30   19   37   47   72                                             
CONECT   31   20   39   48   73                                             
CONECT   32   21   40   49   74                                             
CONECT   33   19   55   56                                                  
CONECT   34   22   41   50   75                                             
CONECT   35   23   42   51   76                                             
CONECT   36   27   48   57                                                  
CONECT   37   30   46   58                                                  
CONECT   38   29   50   59                                                  
CONECT   39   31   51   60                                                  
CONECT   40   32   47   61                                                  
CONECT   41   34   45   62                                                  
CONECT   42   35   49   63                                                  
CONECT   43   28   64   66                                                  
CONECT   44   27                                                            
CONECT   45   28   41                                                       
CONECT   46   29   37                                                       
CONECT   47   30   40                                                       
CONECT   48   31   36                                                       
CONECT   49   32   42                                                       
CONECT   50   34   38                                                       
CONECT   51   35   39                                                       
CONECT   52   20                                                            
CONECT   53   23                                                            
CONECT   54   26                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65    4   16                                                       
CONECT   66   21   43                                                       
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₆₀N₈O₁₃S₂

Average Mass

961.12

Monoisotopic Mass

960.372126372

IUPAC Name

2-[(3S,6S,9S,12S,15R)-15-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-12-yl]acetic acid

Traditional Name

[(3S,6S,9S,12S,15R)-15-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-3-[2-(methylsulfanyl)ethyl]-2-oxo-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-12-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@@]1([H])CSC(=O)[C@]([H])(CCSC)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC(O)=O)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)O

InChI Identifier

InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1

InChI Key

QPIROHVZMLYRNN-YRNJLPRFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Carbothioic s-lactone
Amino acid or derivatives
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Lactam
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Thiocarboxylic acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Primary alcohol
Primary amine
Alcohol
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	0.1	ALOGPS
logP	4.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	369.21 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	245.23 m³·mol⁻¹	ChemAxon
Polarizability	98.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

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	Firmicutes	1	Human ; Human subgingival plaque; Human saliva; Human feces	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

8482196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10306730

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 AIP I (MMDBc0011404)

MOL for #<Metabolite:0x00007fed14550920>

3D MOL for #<Metabolite:0x00007fed14550920>

3D SDF for #<Metabolite:0x00007fed14550920>

3D-SDF for #<Metabolite:0x00007fed14550920>

PDB for #<Metabolite:0x00007fed14550920>

3D PDB for #<Metabolite:0x00007fed14550920>

SMILES for #<Metabolite:0x00007fed14550920>

INCHI for #<Metabolite:0x00007fed14550920>

Structure for #<Metabolite:0x00007fed14550920>

3D Structure for #<Metabolite:0x00007fed14550920>