MiMeDB: Showing metabocard for Pseudomycin C (MMDBc0015305)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:09:43 UTC

Update Date

2022-08-31 06:39:07 UTC

Metabolite ID

MMDBc0015305

Metabolite Identification

Common Name

Pseudomycin C

Description

2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid 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. 2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108092D          

 87 87  0  0  0  0            999 V2000
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    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
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    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
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    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 28  3  1  0  0  0  0
 29  5  2  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35 18  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  1  0  0  0  0
 37 26  1  0  0  0  0
 38 25  1  0  0  0  0
 39 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 40  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  1  0  0  0  0
 53 41  1  0  0  0  0
 54 26  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 34  1  4  0  0  0
 58 38  2  0  0  0  0
 59 29  1  4  0  0  0
 59 50  2  0  0  0  0
 60 30  1  4  0  0  0
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 61 32  1  4  0  0  0
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 85 53  2  0  0  0  0
 86 27  1  0  0  0  0
 86 53  1  0  0  0  0
 87  5  1  0  0  0  0
M  END


  Mrv1652305152108092D          

 87 87  0  0  0  0            999 V2000
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    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
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -14.8500    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
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947  -16.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513  -13.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586  -12.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -8.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 28  3  1  0  0  0  0
 29  5  2  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 27  1  0  0  0  0
 35 18  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  1  0  0  0  0
 37 26  1  0  0  0  0
 38 25  1  0  0  0  0
 39 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 40  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  1  0  0  0  0
 53 41  1  0  0  0  0
 54 26  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 34  1  4  0  0  0
 58 38  2  0  0  0  0
 59 29  1  4  0  0  0
 59 50  2  0  0  0  0
 60 30  1  4  0  0  0
 60 48  2  0  0  0  0
 61 32  1  4  0  0  0
 61 45  2  0  0  0  0
 62 31  1  4  0  0  0
 62 49  2  0  0  0  0
 63 33  1  4  0  0  0
 63 46  2  0  0  0  0
 64 40  1  4  0  0  0
 64 47  2  0  0  0  0
 65 41  1  4  0  0  0
 65 51  2  0  0  0  0
 66 42  1  4  0  0  0
 66 44  2  0  0  0  0
 67 28  1  0  0  0  0
 68 35  1  0  0  0  0
 69 36  1  0  0  0  0
 70 37  1  0  0  0  0
 71 38  1  0  0  0  0
 72 39  2  0  0  0  0
 73 39  1  0  0  0  0
 74 43  1  0  0  0  0
 75 44  1  0  0  0  0
 76 45  1  0  0  0  0
 77 46  1  0  0  0  0
 78 47  1  0  0  0  0
 79 48  1  0  0  0  0
 80 49  1  0  0  0  0
 81 50  1  0  0  0  0
 82 51  1  0  0  0  0
 83 52  2  0  0  0  0
 84 52  1  0  0  0  0
 85 53  2  0  0  0  0
 86 27  1  0  0  0  0
 86 53  1  0  0  0  0
 87  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015305

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C1/N=C(O)C(N=C(O)C(CCN)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)C(O)CCCCCCCCCCCC)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C53H91ClN12O20/c1-4-6-7-8-9-10-11-12-13-14-18-35(68)36(69)25-38(71)58-34-27-86-53(85)41(37(70)26-54)65-51(82)42(43(74)52(83)84)66-44(75)29(5-2)59-50(81)40(28(3)67)64-47(78)32(20-23-57)61-45(76)30(17-15-16-21-55)60-48(79)33(24-39(72)73)63-46(77)31(19-22-56)62-49(34)80/h5,28,30-37,40-43,67-70,74H,4,6-27,55-57H2,1-3H3,(H,58,71)(H,59,81)(H,60,79)(H,61,76)(H,62,80)(H,63,77)(H,64,78)(H,65,82)(H,66,75)(H,72,73)(H,83,84)/b29-5+

> <INCHI_KEY>
AWTIXUKUGKVRHD-IMUCOVGGSA-N

> <FORMULA>
C53H91ClN12O20

> <MOLECULAR_WEIGHT>
1251.83

> <EXACT_MASS>
1250.6161111

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
129.3905510834796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
1.1873154260000007

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.660317913922761

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2134878631755015

> <JCHEM_POLAR_SURFACE_AREA>
573.4200000000003

> <JCHEM_REFRACTIVITY>
307.8505999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)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     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -31.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -31.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   54 Cl   UNK     0      14.670 -17.710   0.000  0.00  0.00          Cl+0
HETATM   55  N   UNK     0       8.002 -33.880   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       4.001 -22.330   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.337 -33.880   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       6.668 -17.710   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      16.004 -26.180   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      10.669 -27.720   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.337 -30.800   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       9.336 -23.870   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      17.338 -30.030   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      13.337 -23.100   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      20.005 -28.490   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      11.377 -31.437   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.004 -32.340   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.296 -24.773   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.909 -22.806   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      11.296 -15.533   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   87  H   UNK     0      13.337 -27.720   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   28                                                            
CONECT    4    1    6                                                       
CONECT    5    2   29   87                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   21                                                       
CONECT   17   15   30                                                       
CONECT   18   14   35                                                       
CONECT   19   22   31                                                       
CONECT   20   23   32                                                       
CONECT   21   16   55                                                       
CONECT   22   19   56                                                       
CONECT   23   20   57                                                       
CONECT   24   33   39                                                       
CONECT   25   36   38                                                       
CONECT   26   37   54                                                       
CONECT   27   34   86                                                       
CONECT   28    3   40   67                                                  
CONECT   29    5   44   59                                                  
CONECT   30   17   45   60                                                  
CONECT   31   19   46   62                                                  
CONECT   32   20   47   61                                                  
CONECT   33   24   48   63                                                  
CONECT   34   27   49   58                                                  
CONECT   35   18   36   68                                                  
CONECT   36   25   35   69                                                  
CONECT   37   26   41   70                                                  
CONECT   38   25   58   71                                                  
CONECT   39   24   72   73                                                  
CONECT   40   28   50   64                                                  
CONECT   41   37   53   65                                                  
CONECT   42   43   51   66                                                  
CONECT   43   42   52   74                                                  
CONECT   44   29   66   75                                                  
CONECT   45   30   61   76                                                  
CONECT   46   31   63   77                                                  
CONECT   47   32   64   78                                                  
CONECT   48   33   60   79                                                  
CONECT   49   34   62   80                                                  
CONECT   50   40   59   81                                                  
CONECT   51   42   65   82                                                  
CONECT   52   43   83   84                                                  
CONECT   53   41   85   86                                                  
CONECT   54   26                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   34   38                                                       
CONECT   59   29   50                                                       
CONECT   60   30   48                                                       
CONECT   61   32   45                                                       
CONECT   62   31   49                                                       
CONECT   63   33   46                                                       
CONECT   64   40   47                                                       
CONECT   65   41   51                                                       
CONECT   66   42   44                                                       
CONECT   67   28                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   51                                                            
CONECT   83   52                                                            
CONECT   84   52                                                            
CONECT   85   53                                                            
CONECT   86   27   53                                                       
CONECT   87    5                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  174    0
END

Synonyms

Value	Source
2-[(9E)-18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetate	Generator

Molecular Formula

C₅₃H₉₁ClN₁₂O₂₀

Average Mass

1251.83

Monoisotopic Mass

1250.6161111

IUPAC Name

Traditional Name

[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxyhexadecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C1/N=C(O)C(N=C(O)C(CCN)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)C(O)CCCCCCCCCCCC)C(C)O

InChI Identifier

InChI=1S/C53H91ClN12O20/c1-4-6-7-8-9-10-11-12-13-14-18-35(68)36(69)25-38(71)58-34-27-86-53(85)41(37(70)26-54)65-51(82)42(43(74)52(83)84)66-44(75)29(5-2)59-50(81)40(28(3)67)64-47(78)32(20-23-57)61-45(76)30(17-15-16-21-55)60-48(79)33(24-39(72)73)63-46(77)31(19-22-56)62-49(34)80/h5,28,30-37,40-43,67-70,74H,4,6-27,55-57H2,1-3H3,(H,58,71)(H,59,81)(H,60,79)(H,61,76)(H,62,80)(H,63,77)(H,64,78)(H,65,82)(H,66,75)(H,72,73)(H,83,84)/b29-5+

InChI Key

AWTIXUKUGKVRHD-IMUCOVGGSA-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
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty amide
N-acyl-amine
Alpha-hydroxy acid
Halohydrin
Lactam
Lactone
Amino acid
Chlorohydrin
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Azacycle
Alcohol
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
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	0.059 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	1.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	573.42 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	307.85 m³·mol⁻¹	ChemAxon
Polarizability	129.39 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	1		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

78444501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587304

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 Pseudomycin C (MMDBc0015305)

MOL for #<Metabolite:0x00007f46a9747c90>

3D MOL for #<Metabolite:0x00007f46a9747c90>

3D SDF for #<Metabolite:0x00007f46a9747c90>

3D-SDF for #<Metabolite:0x00007f46a9747c90>

PDB for #<Metabolite:0x00007f46a9747c90>

3D PDB for #<Metabolite:0x00007f46a9747c90>

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INCHI for #<Metabolite:0x00007f46a9747c90>

Structure for #<Metabolite:0x00007f46a9747c90>

3D Structure for #<Metabolite:0x00007f46a9747c90>