MiMeDB: Showing metabocard for Pseudophomin B (MMDBc0009611)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:04:39 UTC

Update Date

2025-10-07 16:05:38 UTC

Metabolite ID

MMDBc0009611

Metabolite Identification

Common Name

Pseudophomin B

Description

Pseudophomin B is a secondary metabolite belonging to the class of antifungal compounds. It has been identified for its significant antifungal activity against various phytopathogens, notably Phoma lingam/Leptosphaeria maculans and Sclerotinia sclerotiorum, demonstrating higher efficacy than its analogue, pseudophomin A. This suggests that Pseudophomin B is likely the primary active component responsible for the antifungal properties observed in ethyl acetate (EtOAc) extracts derived from the strain BRG100 (PMID:12591264 ). In contrast, while Pseudophomin B exhibits potent antifungal characteristics, it is less effective in inhibiting the root germination of green foxtail (Setaria viridis) compared to pseudophomin A, indicating a differential biological activity between these two compounds (PMID:12591264 ). The distinct profiles of Pseudophomin B and its analogues underscore the importance of structural variations in determining their biological functions, particularly in the context of plant-pathogen interactions and potential applications in agricultural biotechnology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104042D          

 95 95  0  0  1  0            999 V2000
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
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M  END


  Mrv1652305152104042D          

 95 95  0  0  1  0            999 V2000
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    9.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   15.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   10.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 25  1  0  0  0  0
 32  6  1  0  0  0  0
 32  7  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 33 27  1  0  0  0  0
 34 10  1  1  0  0  0
 34 14  1  0  0  0  0
 35 11  1  1  0  0  0
 35 15  1  0  0  0  0
 36 12  1  6  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
 38 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  6  0  0  0
 41 27  1  1  0  0  0
 42 29  1  1  0  0  0
 43 30  1  1  0  0  0
 44 28  1  0  0  0  0
 45 24  1  0  0  0  0
 46 34  1  6  0  0  0
 47 35  1  1  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 41  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 46  1  0  0  0  0
 56 48  1  0  0  0  0
 57 47  1  0  0  0  0
 39 58  1  1  0  0  0
 58 44  2  0  0  0  0
 38 59  1  6  0  0  0
 59 50  2  0  0  0  0
 60 40  1  0  0  0  0
 60 53  2  0  0  0  0
 61 41  1  0  0  0  0
 61 55  2  0  0  0  0
 62 42  1  0  0  0  0
 62 52  2  0  0  0  0
 63 43  1  0  0  0  0
 63 51  2  0  0  0  0
 64 46  1  0  0  0  0
 64 56  2  0  0  0  0
 65 47  1  0  0  0  0
 65 54  2  0  0  0  0
 48 66  1  1  0  0  0
 66 49  2  0  0  0  0
 67 29  1  0  0  0  0
 68 30  1  0  0  0  0
 37 69  1  6  0  0  0
 44 70  1  4  0  0  0
 71 45  2  0  0  0  0
 72 45  1  0  0  0  0
 49 73  1  4  0  0  0
 50 74  1  4  0  0  0
 51 75  1  4  0  0  0
 52 76  1  4  0  0  0
 53 77  1  4  0  0  0
 54 78  1  4  0  0  0
 55 79  1  4  0  0  0
 56 80  1  4  0  0  0
 81 57  2  0  0  0  0
 82 36  1  0  0  0  0
 82 57  1  0  0  0  0
 34 83  1  6  0  0  0
 35 84  1  6  0  0  0
 36 85  1  6  0  0  0
 37 86  1  6  0  0  0
 38 87  1  6  0  0  0
 39 88  1  1  0  0  0
 40 89  1  1  0  0  0
 41 90  1  6  0  0  0
 42 91  1  6  0  0  0
 43 92  1  6  0  0  0
 46 93  1  6  0  0  0
 47 94  1  1  0  0  0
 48 95  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009611

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@]([H])(C(=O)O[C@]1([H])C)[C@@]([H])(C)CC)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,46+,47-,48+/m0/s1

> <INCHI_KEY>
QLBHHKHBJWIIDN-VSZHWASFSA-N

> <FORMULA>
C57H101N9O16

> <MOLECULAR_WEIGHT>
1168.482

> <EXACT_MASS>
1167.736628208

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
128.18461172272947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
9.808887003666664

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.029863564069501

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6192696189436053

> <JCHEM_POLAR_SURFACE_AREA>
417.6000000000001

> <JCHEM_REFRACTIVITY>
305.1290999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic 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      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.297  19.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  30.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  33.880   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  31.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  29.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  32.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336  31.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670  26.950   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      14.670  14.630   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      17.338  17.710   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       9.336  30.030   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.337  27.720   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      12.003  31.570   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       9.336  26.950   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      16.004  24.640   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      10.669  23.100   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      16.004  21.560   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      12.003  34.650   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.337  16.940   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      21.339  21.560   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      22.673  19.250   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.378  18.613   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.668  26.950   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.669  29.260   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.002  32.340   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.003  25.410   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      15.297  28.357   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      11.377  19.383   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0      17.338  26.950   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.337  21.560   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.669  13.860   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      17.338  20.790   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      17.338  16.170   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      14.670  28.490   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      12.003  33.110   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.002  26.180   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.337  24.640   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.773  23.664   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.900  23.664   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   31                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   33                                                            
CONECT   10   34                                                            
CONECT   11   35                                                            
CONECT   12   36                                                            
CONECT   13    1   16                                                       
CONECT   14    2   34                                                       
CONECT   15    3   35                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   37                                                       
CONECT   23   24   38                                                       
CONECT   24   23   45                                                       
CONECT   25   31   39                                                       
CONECT   26   32   40                                                       
CONECT   27   33   41                                                       
CONECT   28   37   44                                                       
CONECT   29   42   67                                                       
CONECT   30   43   68                                                       
CONECT   31    4    5   25                                                  
CONECT   32    6    7   26                                                  
CONECT   33    8    9   27                                                  
CONECT   34   10   14   46   83                                             
CONECT   35   11   15   47   84                                             
CONECT   36   12   48   82   85                                             
CONECT   37   22   28   69   86                                             
CONECT   38   23   49   59   87                                             
CONECT   39   25   50   58   88                                             
CONECT   40   26   51   60   89                                             
CONECT   41   27   52   61   90                                             
CONECT   42   29   53   62   91                                             
CONECT   43   30   54   63   92                                             
CONECT   44   28   58   70                                                  
CONECT   45   24   71   72                                                  
CONECT   46   34   55   64   93                                             
CONECT   47   35   57   65   94                                             
CONECT   48   36   56   66   95                                             
CONECT   49   38   66   73                                                  
CONECT   50   39   59   74                                                  
CONECT   51   40   63   75                                                  
CONECT   52   41   62   76                                                  
CONECT   53   42   60   77                                                  
CONECT   54   43   65   78                                                  
CONECT   55   46   61   79                                                  
CONECT   56   48   64   80                                                  
CONECT   57   47   81   82                                                  
CONECT   58   39   44                                                       
CONECT   59   38   50                                                       
CONECT   60   40   53                                                       
CONECT   61   41   55                                                       
CONECT   62   42   52                                                       
CONECT   63   43   51                                                       
CONECT   64   46   56                                                       
CONECT   65   47   54                                                       
CONECT   66   48   49                                                       
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   37                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   45                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   54                                                            
CONECT   79   55                                                            
CONECT   80   56                                                            
CONECT   81   57                                                            
CONECT   82   36   57                                                       
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

Synonyms

Not Available

Molecular Formula

C₅₇H₁₀₁N₉O₁₆

Average Mass

1168.482

Monoisotopic Mass

1167.736628208

IUPAC Name

(4R)-4-{[(3S,6R,9S,12R,15R,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@]([H])(C(=O)O[C@]1([H])C)[C@@]([H])(C)CC)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,46+,47-,48+/m0/s1

InChI Key

QLBHHKHBJWIIDN-VSZHWASFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Glutamic acid or derivatives
Leucine or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Secondary alcohol
Secondary carboxylic acid amide
Lactone
Lactam
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	0.02 g/L	ALOGPS
logP	2.72	ALOGPS
logP	9.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	417.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	305.13 m³·mol⁻¹	ChemAxon
Polarizability	128.18 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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	272.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	165.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1105.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	773.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	957.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	89.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3944.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	138.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	283.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	485.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	37.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	143.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	293.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	55.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	272.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	688.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2426.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1697.2

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78440228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585631

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Pseudophomin B (MMDBc0009611)

MOL for #<Metabolite:0x00007f9a9dc66eb8>

3D MOL for #<Metabolite:0x00007f9a9dc66eb8>

3D SDF for #<Metabolite:0x00007f9a9dc66eb8>

3D-SDF for #<Metabolite:0x00007f9a9dc66eb8>

PDB for #<Metabolite:0x00007f9a9dc66eb8>

3D PDB for #<Metabolite:0x00007f9a9dc66eb8>

SMILES for #<Metabolite:0x00007f9a9dc66eb8>

INCHI for #<Metabolite:0x00007f9a9dc66eb8>

Structure for #<Metabolite:0x00007f9a9dc66eb8>

3D Structure for #<Metabolite:0x00007f9a9dc66eb8>