MiMeDB: Showing metabocard for Syringopeptin SP508 A (MMDBc0001144)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:44:45 UTC

Update Date

2022-08-31 06:17:40 UTC

Metabolite ID

MMDBc0001144

Metabolite Identification

Common Name

Syringopeptin SP508 A

Description

Syringopeptin SP508 A 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. Syringopeptin SP508 A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120442D          

179181  0  0  1  0            999 V2000
  -16.2126   17.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255   16.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9257   15.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380   20.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1818   22.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   27.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   27.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   22.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   23.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   27.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   27.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5033   18.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0691   20.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3547   20.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6961   16.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8023   23.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2113   16.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6524   20.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
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M  END


  Mrv1652305142120442D          

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M  END
> <DATABASE_ID>
MMDBc0001144

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(N=C(O)C1([H])CCCN1C(=O)C(\N=C(O)CC([H])(O)CCCCCCCCC)=C(/[H])C)C(C)C)C(C)C)C(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CO)C(O)=NC([H])(C)C(O)=N\C(=C(\[H])C)C(O)=NC([H])(C)C(O)=NC([H])(CCN)C(O)=NC([H])(CCN)C(O)=NC([H])(CC2=CC=C(O)C=C2)C(=O)O[C@@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C104H170N24O27/c1-24-28-29-30-31-32-33-35-67(131)49-78(132)115-70(27-4)103(153)128-45-34-36-77(128)98(148)126-81(55(13)14)101(151)121-73(46-51(5)6)95(145)111-56(15)83(133)108-60(19)89(139)120-74(47-52(7)8)96(146)125-80(54(11)12)100(150)114-58(17)85(135)109-63(22)90(140)124-79(53(9)10)99(149)113-57(16)84(134)107-59(18)86(136)117-69(26-3)92(142)127-82-64(23)155-104(154)75(48-65-37-39-66(130)40-38-65)122-94(144)72(42-44-106)119-93(143)71(41-43-105)118-88(138)62(21)110-91(141)68(25-2)116-87(137)61(20)112-97(147)76(50-129)123-102(82)152/h25-27,37-40,51-64,67,71-77,79-82,129-131H,24,28-36,41-50,105-106H2,1-23H3,(H,107,134)(H,108,133)(H,109,135)(H,110,141)(H,111,145)(H,112,147)(H,113,149)(H,114,150)(H,115,132)(H,116,137)(H,117,136)(H,118,138)(H,119,143)(H,120,139)(H,121,151)(H,122,144)(H,123,152)(H,124,140)(H,125,146)(H,126,148)(H,127,142)/b68-25-,69-26-,70-27-/t56?,57?,58?,59?,60?,61?,62?,63?,64-,67?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82-/m0/s1

> <INCHI_KEY>
HHDQRNAQGXUIRL-ZUVLKGGBSA-N

> <FORMULA>
C104H170N24O27

> <MOLECULAR_WEIGHT>
2188.645

> <EXACT_MASS>
2187.26672631

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_ATOM_COUNT>
325

> <JCHEM_AVERAGE_POLARIZABILITY>
231.20494139542285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[(1Z)-1-{[(15Z,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanimidic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
13.278825572999997

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
2.968089943926897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.526616183549889

> <JCHEM_POLAR_SURFACE_AREA>
843.7300000000007

> <JCHEM_REFRACTIVITY>
578.7413000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[(1Z)-1-{[(15Z,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanimidic acid

> <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     -30.263  32.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.954  30.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.473  45.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.261  29.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.791  39.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.006  41.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.226  52.091   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.617  51.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.221  42.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.612  43.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.008  50.982   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.399  50.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.964  37.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.139  34.967   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.757  43.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.791  46.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.751  45.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.904  42.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.218  44.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.920  32.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.379  35.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.963  48.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.266  42.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.263  33.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.274  31.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.618  44.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.928  29.866   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.930  34.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -28.930  36.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -27.596  36.796   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -27.596  38.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.262  39.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.929  38.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.593  29.554   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.929  36.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.823  30.888   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.332  47.894   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.547  45.912   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.187  48.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.403  46.942   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.629  37.747   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.054  42.742   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.093  38.223   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.198  41.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.099  29.875   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.182  38.613   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.402  49.554   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.156  45.357   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.595  34.486   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.895  38.484   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -19.326  39.643   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.082  51.061   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.076  43.690   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.864  49.951   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.284  35.997   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.612  42.577   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.470  45.118   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.431  46.860   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.224  43.533   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.363  45.035   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.825  33.427   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.235  36.319   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.643  46.781   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.586  41.393   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.012  46.388   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.723  48.449   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -23.595  36.026   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.130  32.831   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.298  43.454   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -20.928  31.406   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      25.484  38.777   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.589  42.266   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -16.717  39.088   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.258  48.524   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      23.836  43.851   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.017  37.428   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -16.853  32.033   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -22.261  33.716   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.397  45.196   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.184  48.445   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -14.748  35.521   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      20.266  39.887   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -13.148  43.053   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      11.615  44.087   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.034  47.336   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.689  44.008   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.365  33.427   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      23.700  36.795   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -11.043  46.542   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.788  45.751   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      20.450  34.337   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      19.442  42.423   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      25.805  40.284   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      26.445  43.296   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -16.397  40.595   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -7.793  49.000   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      16.595  35.797   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -16.533  33.539   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       7.861  45.672   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -4.040  47.415   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -15.893  36.552   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      18.802  39.411   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -19.594  32.176   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      22.371  43.375   0.000  0.00  0.00           C+0
HETATM  105  N   UNK     0      29.238  37.192   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      31.663  42.187   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      13.079  44.563   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0     -12.827  44.559   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0       1.179  46.305   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      21.915  34.813   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0     -14.932  41.071   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      15.349  34.892   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0       9.006  44.642   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      -2.575  47.890   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0     -22.261  32.176   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      18.665  32.355   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0      16.833  42.978   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0      24.020  38.302   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0      27.269  40.760   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0      -9.578  47.017   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0     -15.573  38.058   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      24.980  42.821   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0      18.481  37.904   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0       5.252  46.227   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0      -6.649  47.969   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0     -15.069  34.015   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0      19.122  40.917   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0     -18.260  31.406   0.000  0.00  0.00           N+0
HETATM  129  O   UNK     0      14.420  38.040   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      19.578  49.479   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -22.261  36.796   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -20.928  34.486   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -12.003  42.022   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      11.295  42.581   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0       0.354  48.842   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      16.009  45.515   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      17.886  34.876   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      24.844  35.765   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -12.187  47.572   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0       3.467  44.245   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      19.306  35.368   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      20.347  43.669   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      24.660  41.314   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0      26.765  44.803   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0     -17.541  41.625   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      -7.473  50.506   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      18.074  35.366   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0     -17.678  34.569   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       8.181  47.179   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      -4.360  45.908   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0     -17.358  36.076   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      17.657  40.441   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0     -19.594  33.716   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0      21.227  44.406   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0      22.051  41.869   0.000  0.00  0.00           O+0
HETATM  156  H   UNK     0      22.739  32.276   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      20.082  45.436   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0     -19.594  29.096   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0     -14.292  44.083   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      11.935  45.593   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      -0.286  45.830   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      15.368  42.502   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      -9.898  45.511   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      16.524  32.055   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      21.091  37.350   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0       4.108  47.257   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      21.731  40.362   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0     -24.929  35.256   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      25.164  37.271   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      28.734  41.236   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0     -17.862  40.119   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      -8.938  50.030   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      25.301  44.327   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      17.353  38.931   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0     -15.366  32.431   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0       7.541  44.166   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      -3.719  48.921   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0     -14.428  37.028   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      20.742  38.422   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   51                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   52                                                            
CONECT    9   53                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   54                                                            
CONECT   13   55                                                            
CONECT   14   55                                                            
CONECT   15   56                                                            
CONECT   16   57                                                            
CONECT   17   58                                                            
CONECT   18   59                                                            
CONECT   19   60                                                            
CONECT   20   61                                                            
CONECT   21   62                                                            
CONECT   22   63                                                            
CONECT   23   64                                                            
CONECT   24    1   28                                                       
CONECT   25    2   68  156                                                  
CONECT   26    3   69  157                                                  
CONECT   27    4   70  158                                                  
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   35                                                       
CONECT   34   36   45                                                       
CONECT   35   33   67                                                       
CONECT   36   34   77                                                       
CONECT   37   39   65                                                       
CONECT   38   40   65                                                       
CONECT   39   37   66                                                       
CONECT   40   38   66                                                       
CONECT   41   43   71                                                       
CONECT   42   44   72                                                       
CONECT   43   41  105                                                       
CONECT   44   42  106                                                       
CONECT   45   34  128                                                       
CONECT   46   51   73                                                       
CONECT   47   52   74                                                       
CONECT   48   65   75                                                       
CONECT   49   67   78                                                       
CONECT   50   76  129                                                       
CONECT   51    5    6   46                                                  
CONECT   52    7    8   47                                                  
CONECT   53    9   10   79                                                  
CONECT   54   11   12   80                                                  
CONECT   55   13   14   81                                                  
CONECT   56   15   83  111  159                                             
CONECT   57   16   84  113  160                                             
CONECT   58   17   85  114  161                                             
CONECT   59   18   86  107  162                                             
CONECT   60   19   89  108  163                                             
CONECT   61   20   87  112  164                                             
CONECT   62   21   88  110  165                                             
CONECT   63   22   90  109  166                                             
CONECT   64   23   82  155  167                                             
CONECT   65   37   38   48                                                  
CONECT   66   39   40  130                                                  
CONECT   67   35   49  131  168                                             
CONECT   68   25   91  116                                                  
CONECT   69   26   92  117                                                  
CONECT   70   27  103  115                                                  
CONECT   71   41   93  118  169                                             
CONECT   72   42   94  119  170                                             
CONECT   73   46   95  121  171                                             
CONECT   74   47   96  120  172                                             
CONECT   75   48  104  122  173                                             
CONECT   76   50   97  123  174                                             
CONECT   77   36   98  128  175                                             
CONECT   78   49  115  132                                                  
CONECT   79   53   99  124  176                                             
CONECT   80   54  100  125  177                                             
CONECT   81   55  101  126  178                                             
CONECT   82   64  102  127  179                                             
CONECT   83   56  108  133                                                  
CONECT   84   57  107  134                                                  
CONECT   85   58  109  135                                                  
CONECT   86   59  117  136                                                  
CONECT   87   61  116  137                                                  
CONECT   88   62  118  138                                                  
CONECT   89   60  120  139                                                  
CONECT   90   63  124  140                                                  
CONECT   91   68  110  141                                                  
CONECT   92   69  127  142                                                  
CONECT   93   71  119  143                                                  
CONECT   94   72  122  144                                                  
CONECT   95   73  111  145                                                  
CONECT   96   74  125  146                                                  
CONECT   97   76  112  147                                                  
CONECT   98   77  126  148                                                  
CONECT   99   79  113  149                                                  
CONECT  100   80  114  150                                                  
CONECT  101   81  121  151                                                  
CONECT  102   82  123  152                                                  
CONECT  103   70  128  153                                                  
CONECT  104   75  154  155                                                  
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   59   84                                                       
CONECT  108   60   83                                                       
CONECT  109   63   85                                                       
CONECT  110   62   91                                                       
CONECT  111   56   95                                                       
CONECT  112   61   97                                                       
CONECT  113   57   99                                                       
CONECT  114   58  100                                                       
CONECT  115   70   78                                                       
CONECT  116   68   87                                                       
CONECT  117   69   86                                                       
CONECT  118   71   88                                                       
CONECT  119   72   93                                                       
CONECT  120   74   89                                                       
CONECT  121   73  101                                                       
CONECT  122   75   94                                                       
CONECT  123   76  102                                                       
CONECT  124   79   90                                                       
CONECT  125   80   96                                                       
CONECT  126   81   98                                                       
CONECT  127   82   92                                                       
CONECT  128   45   77  103                                                  
CONECT  129   50                                                            
CONECT  130   66                                                            
CONECT  131   67                                                            
CONECT  132   78                                                            
CONECT  133   83                                                            
CONECT  134   84                                                            
CONECT  135   85                                                            
CONECT  136   86                                                            
CONECT  137   87                                                            
CONECT  138   88                                                            
CONECT  139   89                                                            
CONECT  140   90                                                            
CONECT  141   91                                                            
CONECT  142   92                                                            
CONECT  143   93                                                            
CONECT  144   94                                                            
CONECT  145   95                                                            
CONECT  146   96                                                            
CONECT  147   97                                                            
CONECT  148   98                                                            
CONECT  149   99                                                            
CONECT  150  100                                                            
CONECT  151  101                                                            
CONECT  152  102                                                            
CONECT  153  103                                                            
CONECT  154  104                                                            
CONECT  155   64  104                                                       
CONECT  156   25                                                            
CONECT  157   26                                                            
CONECT  158   27                                                            
CONECT  159   56                                                            
CONECT  160   57                                                            
CONECT  161   58                                                            
CONECT  162   59                                                            
CONECT  163   60                                                            
CONECT  164   61                                                            
CONECT  165   62                                                            
CONECT  166   63                                                            
CONECT  167   64                                                            
CONECT  168   67                                                            
CONECT  169   71                                                            
CONECT  170   72                                                            
CONECT  171   73                                                            
CONECT  172   74                                                            
CONECT  173   75                                                            
CONECT  174   76                                                            
CONECT  175   77                                                            
CONECT  176   79                                                            
CONECT  177   80                                                            
CONECT  178   81                                                            
CONECT  179   82                                                            
MASTER        0    0    0    0    0    0    0    0  179    0  362    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₄H₁₇₀N₂₄O₂₇

Average Mass

2188.645

Monoisotopic Mass

2187.26672631

IUPAC Name

N-[(2Z)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[(1Z)-1-{[(15Z,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(C)N=C(O)C([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(N=C(O)C1([H])CCCN1C(=O)C(\N=C(O)CC([H])(O)CCCCCCCCC)=C(/[H])C)C(C)C)C(C)C)C(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CO)C(O)=NC([H])(C)C(O)=N\C(=C(\[H])C)C(O)=NC([H])(C)C(O)=NC([H])(CCN)C(O)=NC([H])(CCN)C(O)=NC([H])(CC2=CC=C(O)C=C2)C(=O)O[C@@]1([H])C

InChI Identifier

InChI=1S/C104H170N24O27/c1-24-28-29-30-31-32-33-35-67(131)49-78(132)115-70(27-4)103(153)128-45-34-36-77(128)98(148)126-81(55(13)14)101(151)121-73(46-51(5)6)95(145)111-56(15)83(133)108-60(19)89(139)120-74(47-52(7)8)96(146)125-80(54(11)12)100(150)114-58(17)85(135)109-63(22)90(140)124-79(53(9)10)99(149)113-57(16)84(134)107-59(18)86(136)117-69(26-3)92(142)127-82-64(23)155-104(154)75(48-65-37-39-66(130)40-38-65)122-94(144)72(42-44-106)119-93(143)71(41-43-105)118-88(138)62(21)110-91(141)68(25-2)116-87(137)61(20)112-97(147)76(50-129)123-102(82)152/h25-27,37-40,51-64,67,71-77,79-82,129-131H,24,28-36,41-50,105-106H2,1-23H3,(H,107,134)(H,108,133)(H,109,135)(H,110,141)(H,111,145)(H,112,147)(H,113,149)(H,114,150)(H,115,132)(H,116,137)(H,117,136)(H,118,138)(H,119,143)(H,120,139)(H,121,151)(H,122,144)(H,123,152)(H,124,140)(H,125,146)(H,126,148)(H,127,142)/b68-25-,69-26-,70-27-/t56?,57?,58?,59?,60?,61?,62?,63?,64-,67?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82-/m0/s1

InChI Key

HHDQRNAQGXUIRL-ZUVLKGGBSA-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
Leucine or derivatives
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary aliphatic amine
Amine
Alcohol
Primary amine
Primary alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	2.56	ALOGPS
logP	13.28	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	49	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	843.73 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	578.74 m³·mol⁻¹	ChemAxon
Polarizability	231.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

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

78445473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583175

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 Syringopeptin SP508 A (MMDBc0001144)

MOL for #<Metabolite:0x00007fdb4ea7d8f8>

3D MOL for #<Metabolite:0x00007fdb4ea7d8f8>

3D SDF for #<Metabolite:0x00007fdb4ea7d8f8>

3D-SDF for #<Metabolite:0x00007fdb4ea7d8f8>

PDB for #<Metabolite:0x00007fdb4ea7d8f8>

3D PDB for #<Metabolite:0x00007fdb4ea7d8f8>

SMILES for #<Metabolite:0x00007fdb4ea7d8f8>

INCHI for #<Metabolite:0x00007fdb4ea7d8f8>

Structure for #<Metabolite:0x00007fdb4ea7d8f8>

3D Structure for #<Metabolite:0x00007fdb4ea7d8f8>