MiMeDB: Showing metabocard for Cereulide (MMDBc0002569)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:53:06 UTC

Update Date

2022-08-31 06:19:31 UTC

Metabolite ID

MMDBc0002569

Metabolite Identification

Common Name

Cereulide

Description

Cereulide 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. Based on a literature review a significant number of articles have been published on Cereulide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122532D          

 93 93  0  0  1  0            999 V2000
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 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
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 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
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M  END


  Mrv1652305142122532D          

 93 93  0  0  1  0            999 V2000
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    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -7.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6664   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5559   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
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 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
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 28  7  1  0  0  0  0
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 29  9  1  0  0  0  0
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 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
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 40 28  1  1  0  0  0
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 49 43  1  0  0  0  0
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 53 35  1  0  0  0  0
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 57 42  1  0  0  0  0
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 59 35  1  0  0  0  0
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 47 65  1  4  0  0  0
 48 66  1  4  0  0  0
 49 67  1  4  0  0  0
 50 68  1  4  0  0  0
 51 69  1  4  0  0  0
 70 52  2  0  0  0  0
 71 53  2  0  0  0  0
 72 54  2  0  0  0  0
 73 55  2  0  0  0  0
 74 56  2  0  0  0  0
 75 57  2  0  0  0  0
 76 37  1  0  0  0  0
 76 55  1  0  0  0  0
 77 39  1  0  0  0  0
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 78 38  1  0  0  0  0
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 79 52  1  0  0  0  0
 80 43  1  0  0  0  0
 80 53  1  0  0  0  0
 81 45  1  0  0  0  0
 81 54  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  1  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
 38 86  1  1  0  0  0
 39 87  1  1  0  0  0
 40 88  1  6  0  0  0
 41 89  1  6  0  0  0
 42 90  1  6  0  0  0
 43 91  1  6  0  0  0
 44 92  1  6  0  0  0
 45 93  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002569

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1

> <INCHI_KEY>
JWWAHGUHYLWQCQ-UHZBFKKDSA-N

> <FORMULA>
C57H96N6O18

> <MOLECULAR_WEIGHT>
1153.419

> <EXACT_MASS>
1152.678110275

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
123.52041156692941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
11.941662214999997

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.129805974268868

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.737641231389189

> <JCHEM_PKA_STRONGEST_BASIC>
0.7610596433352225

> <JCHEM_POLAR_SURFACE_AREA>
353.34000000000003

> <JCHEM_REFRACTIVITY>
293.99459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.057 -13.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.057 -11.288   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.137 -11.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827 -12.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.518  -6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770 -15.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.437 -15.908   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.057  -5.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850 -15.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540 -16.829   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.645  -8.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.311 -13.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.747 -12.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.827  -9.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.287 -12.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.597 -11.288   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.185  -5.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.104 -15.138   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.287  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310 -15.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.311  -7.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.977 -12.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.977 -11.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.287  -9.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.104 -13.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540 -14.162   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.747  -9.955   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.517 -11.288   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.977  -2.874   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000 -14.162   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.644 -13.598   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.851  -7.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.437 -12.828   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -4.977  -8.621   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       4.977 -11.288   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -3.437  -2.874   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.517  -5.541   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -0.770 -12.828   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.287  -9.955   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.287 -12.622   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.384  -2.247   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.533  -3.302   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.161 -15.694   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.604   0.073   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.843  -6.472   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.549 -14.844   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.185  -8.621   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.771 -13.598   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.517  -8.621   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -3.437 -11.288   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       4.977  -2.874   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -4.977  -5.541   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       2.310 -12.828   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0       4.977   0.206   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.311  -9.391   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.311 -12.058   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.540   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.207 -12.622   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.057  -8.621   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.771  -2.104   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.851  -4.771   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.770 -14.368   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.517  -5.541   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.747  -1.540   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.080 -14.162   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   29                                                            
CONECT   11   30                                                            
CONECT   12   30                                                            
CONECT   13   31                                                            
CONECT   14   31                                                            
CONECT   15   32                                                            
CONECT   16   32                                                            
CONECT   17   33                                                            
CONECT   18   33                                                            
CONECT   19   34                                                            
CONECT   20   35                                                            
CONECT   21   36                                                            
CONECT   22   25   37                                                       
CONECT   23   26   38                                                       
CONECT   24   27   39                                                       
CONECT   25    1    2   22                                                  
CONECT   26    3    4   23                                                  
CONECT   27    5    6   24                                                  
CONECT   28    7    8   40                                                  
CONECT   29    9   10   41                                                  
CONECT   30   11   12   42                                                  
CONECT   31   13   14   43                                                  
CONECT   32   15   16   44                                                  
CONECT   33   17   18   45                                                  
CONECT   34   19   52   58   82                                             
CONECT   35   20   53   59   83                                             
CONECT   36   21   54   60   84                                             
CONECT   37   22   46   76   85                                             
CONECT   38   23   47   78   86                                             
CONECT   39   24   48   77   87                                             
CONECT   40   28   55   61   88                                             
CONECT   41   29   56   62   89                                             
CONECT   42   30   57   63   90                                             
CONECT   43   31   49   80   91                                             
CONECT   44   32   50   79   92                                             
CONECT   45   33   51   81   93                                             
CONECT   46   37   58   64                                                  
CONECT   47   38   59   65                                                  
CONECT   48   39   60   66                                                  
CONECT   49   43   61   67                                                  
CONECT   50   44   62   68                                                  
CONECT   51   45   63   69                                                  
CONECT   52   34   70   79                                                  
CONECT   53   35   71   80                                                  
CONECT   54   36   72   81                                                  
CONECT   55   40   73   76                                                  
CONECT   56   41   74   77                                                  
CONECT   57   42   75   78                                                  
CONECT   58   34   46                                                       
CONECT   59   35   47                                                       
CONECT   60   36   48                                                       
CONECT   61   40   49                                                       
CONECT   62   41   50                                                       
CONECT   63   42   51                                                       
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67   49                                                            
CONECT   68   50                                                            
CONECT   69   51                                                            
CONECT   70   52                                                            
CONECT   71   53                                                            
CONECT   72   54                                                            
CONECT   73   55                                                            
CONECT   74   56                                                            
CONECT   75   57                                                            
CONECT   76   37   55                                                       
CONECT   77   39   56                                                       
CONECT   78   38   57                                                       
CONECT   79   44   52                                                       
CONECT   80   43   53                                                       
CONECT   81   45   54                                                       
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

Synonyms

Value	Source
Cyclo(leu-ala-val-val)3	MeSH
Cyclo(D-O-leu-D-ala-L-O-val-L-val)3	MeSH

Molecular Formula

C₅₇H₉₆N₆O₁₈

Average Mass

1153.419

Monoisotopic Mass

1152.678110275

IUPAC Name

(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

Traditional Name

(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1

InChI Key

JWWAHGUHYLWQCQ-UHZBFKKDSA-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
Hexacarboxylic acid or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	0.0052 g/L	ALOGPS
logP	4.22	ALOGPS
logP	11.94	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	353.34 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	293.99 m³·mol⁻¹	ChemAxon
Polarizability	123.52 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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	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

8232646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cereulide

METLIN ID

Not Available

PubChem Compound

10057089

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 Cereulide (MMDBc0002569)

MOL for #<Metabolite:0x00007fece76cc510>

3D MOL for #<Metabolite:0x00007fece76cc510>

3D SDF for #<Metabolite:0x00007fece76cc510>

3D-SDF for #<Metabolite:0x00007fece76cc510>

PDB for #<Metabolite:0x00007fece76cc510>

3D PDB for #<Metabolite:0x00007fece76cc510>

SMILES for #<Metabolite:0x00007fece76cc510>

INCHI for #<Metabolite:0x00007fece76cc510>

Structure for #<Metabolite:0x00007fece76cc510>

3D Structure for #<Metabolite:0x00007fece76cc510>