MiMeDB: Showing metabocard for Syringopeptin, SP508 B (MMDBc0017094)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:33:24 UTC

Update Date

2022-08-31 06:41:52 UTC

Metabolite ID

MMDBc0017094

Metabolite Identification

Common Name

Syringopeptin, SP508 B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109332D          

181183  0  0  1  0            999 V2000
  -17.9760   17.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    8.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6238   20.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   24.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   24.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25  2  1  0  0  0  0
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M  END


  Mrv1652305152109332D          

181183  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0017094

> <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)CCCCCCCCCCC)=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/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58?,59?,60?,61?,62?,63?,64?,65?,66-,69?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84-/m0/s1

> <INCHI_KEY>
NWTWMUWVJZFILT-JTGXURGVSA-N

> <FORMULA>
C106H174N24O27

> <MOLECULAR_WEIGHT>
2216.699

> <EXACT_MASS>
2215.298026439

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_ATOM_COUNT>
331

> <JCHEM_AVERAGE_POLARIZABILITY>
235.9966005436516

> <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-hydroxytetradecanimidic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
14.167962902999992

> <ALOGPS_LOGS>
-5.16

> <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>
587.9433000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-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-hydroxytetradecanimidic 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     -33.555  32.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.241  15.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.090  31.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.986  28.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.300  37.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.964  38.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.032  46.518   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.748  45.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.312  31.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.028  32.946   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.464  43.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.180  42.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.448  33.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.500  30.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.089  39.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.983  34.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.284  37.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.419  28.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.726  38.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.157  19.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.168  19.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.131  38.280   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.717  27.524   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -33.051  33.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.037  16.707   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.834  30.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -23.474  28.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.539  33.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -31.035  35.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -29.522  35.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -29.018  37.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -27.506  37.424   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.002  38.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.490  39.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.482  38.006   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.480  26.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.986  36.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.316  27.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.249  31.241   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.914  29.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.505  32.589   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.169  31.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.043  20.573   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.969  24.499   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.583  20.543   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.713  23.151   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.798  27.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.016  36.059   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.083  43.851   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.197  28.574   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -24.482  33.932   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.141  24.783   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.760  37.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.288  45.170   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.568  32.916   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.720  42.414   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.244  31.984   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.345  38.636   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.187  32.827   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.512  38.369   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.215  30.100   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.470  39.895   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.420  20.028   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.424  20.662   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.336  36.961   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.527  25.996   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.453  29.922   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.965  32.619   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -23.978  35.387   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.293  18.055   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.038  28.693   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -22.969  30.148   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      23.299  21.921   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      26.430  24.529   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.476  36.029   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.339  42.503   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      23.402  27.255   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.856  23.418   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -18.915  29.406   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -23.474  32.768   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       7.364  34.235   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.516  41.095   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -15.784  32.014   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      18.731  24.678   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -11.806  38.607   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.931  31.479   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.052  38.339   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.755  30.071   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      13.875  19.523   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      20.963  20.633   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -8.675  41.214   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       5.080  35.613   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      17.088  19.374   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      18.783  27.344   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      24.094  23.240   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      25.686  25.877   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -15.681  37.348   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -4.800  42.473   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      13.924  22.015   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -18.119  30.725   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       8.903  34.205   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -1.772  39.747   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -16.528  33.362   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      17.191  24.707   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -21.457  30.439   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      21.862  27.285   0.000  0.00  0.00           C+0
HETATM  107  N   UNK     0      26.327  19.195   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      30.253  23.121   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      13.471  31.449   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0     -11.010  39.925   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0       2.796  36.991   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      18.628  19.344   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0     -14.141  37.318   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0      12.450  21.567   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0       9.647  32.857   0.000  0.00  0.00           N+0
HETATM  116  N   UNK     0      -0.232  39.717   0.000  0.00  0.00           N+0
HETATM  117  N   UNK     0     -23.978  31.312   0.000  0.00  0.00           N+0
HETATM  118  N   UNK     0      14.753  18.085   0.000  0.00  0.00           N+0
HETATM  119  N   UNK     0      16.499  28.722   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0      21.759  21.951   0.000  0.00  0.00           N+0
HETATM  121  N   UNK     0      25.634  23.210   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      -7.135  41.184   0.000  0.00  0.00           N+0
HETATM  123  N   UNK     0     -15.732  34.681   0.000  0.00  0.00           N+0
HETATM  124  N   UNK     0      24.146  25.907   0.000  0.00  0.00           N+0
HETATM  125  N   UNK     0      16.396  23.389   0.000  0.00  0.00           N+0
HETATM  126  N   UNK     0       6.619  35.583   0.000  0.00  0.00           N+0
HETATM  127  N   UNK     0      -4.056  41.125   0.000  0.00  0.00           N+0
HETATM  128  N   UNK     0     -16.579  30.695   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      17.987  26.026   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0     -20.449  29.275   0.000  0.00  0.00           N+0
HETATM  131  O   UNK     0      12.603  24.846   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      21.221  33.967   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -22.465  35.678   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0     -21.961  33.059   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -11.062  37.258   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      11.136  30.160   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0       2.847  39.658   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      16.550  31.389   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      14.842  20.723   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      21.707  19.284   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      -9.419  42.562   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0       4.284  34.294   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      16.344  20.722   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0      20.046  28.225   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      23.350  24.588   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      26.481  27.196   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0     -16.425  38.696   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0      -4.004  43.792   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      15.180  21.124   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0     -18.863  32.073   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       9.699  35.523   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      -2.567  38.428   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0     -18.067  33.392   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0      16.447  26.056   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0     -20.953  31.894   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      21.118  28.633   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0      21.066  25.966   0.000  0.00  0.00           O+0
HETATM  158  H   UNK     0      18.577  16.677   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      20.374  29.982   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0     -22.465  27.529   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0     -12.550  39.955   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      12.727  32.797   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0       1.256  37.020   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      14.959  28.752   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      -7.931  39.866   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      12.632  18.502   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      18.680  22.011   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0       5.875  36.931   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      20.271  24.648   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0     -25.490  35.096   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      22.503  20.603   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      27.174  23.181   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0     -17.220  37.377   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      -5.544  43.821   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      24.941  27.225   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      15.666  24.728   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0     -17.379  29.296   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0       8.108  32.886   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      -0.976  41.065   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0     -14.988  33.332   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0      18.701  23.138   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   53                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10   55                                                            
CONECT   11   56                                                            
CONECT   12   56                                                            
CONECT   13   57                                                            
CONECT   14   57                                                            
CONECT   15   58                                                            
CONECT   16   59                                                            
CONECT   17   60                                                            
CONECT   18   61                                                            
CONECT   19   62                                                            
CONECT   20   63                                                            
CONECT   21   64                                                            
CONECT   22   65                                                            
CONECT   23   66                                                            
CONECT   24    1   28                                                       
CONECT   25    2   70  158                                                  
CONECT   26    3   71  159                                                  
CONECT   27    4   72  160                                                  
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   37                                                       
CONECT   36   38   47                                                       
CONECT   37   35   69                                                       
CONECT   38   36   79                                                       
CONECT   39   41   67                                                       
CONECT   40   42   67                                                       
CONECT   41   39   68                                                       
CONECT   42   40   68                                                       
CONECT   43   45   73                                                       
CONECT   44   46   74                                                       
CONECT   45   43  107                                                       
CONECT   46   44  108                                                       
CONECT   47   36  130                                                       
CONECT   48   53   75                                                       
CONECT   49   54   76                                                       
CONECT   50   67   77                                                       
CONECT   51   69   80                                                       
CONECT   52   78  131                                                       
CONECT   53    5    6   48                                                  
CONECT   54    7    8   49                                                  
CONECT   55    9   10   81                                                  
CONECT   56   11   12   82                                                  
CONECT   57   13   14   83                                                  
CONECT   58   15   85  113  161                                             
CONECT   59   16   86  115  162                                             
CONECT   60   17   87  116  163                                             
CONECT   61   18   88  109  164                                             
CONECT   62   19   91  110  165                                             
CONECT   63   20   89  114  166                                             
CONECT   64   21   90  112  167                                             
CONECT   65   22   92  111  168                                             
CONECT   66   23   84  157  169                                             
CONECT   67   39   40   50                                                  
CONECT   68   41   42  132                                                  
CONECT   69   37   51  133  170                                             
CONECT   70   25   93  118                                                  
CONECT   71   26   94  119                                                  
CONECT   72   27  105  117                                                  
CONECT   73   43   95  120  171                                             
CONECT   74   44   96  121  172                                             
CONECT   75   48   97  123  173                                             
CONECT   76   49   98  122  174                                             
CONECT   77   50  106  124  175                                             
CONECT   78   52   99  125  176                                             
CONECT   79   38  100  130  177                                             
CONECT   80   51  117  134                                                  
CONECT   81   55  101  126  178                                             
CONECT   82   56  102  127  179                                             
CONECT   83   57  103  128  180                                             
CONECT   84   66  104  129  181                                             
CONECT   85   58  110  135                                                  
CONECT   86   59  109  136                                                  
CONECT   87   60  111  137                                                  
CONECT   88   61  119  138                                                  
CONECT   89   63  118  139                                                  
CONECT   90   64  120  140                                                  
CONECT   91   62  122  141                                                  
CONECT   92   65  126  142                                                  
CONECT   93   70  112  143                                                  
CONECT   94   71  129  144                                                  
CONECT   95   73  121  145                                                  
CONECT   96   74  124  146                                                  
CONECT   97   75  113  147                                                  
CONECT   98   76  127  148                                                  
CONECT   99   78  114  149                                                  
CONECT  100   79  128  150                                                  
CONECT  101   81  115  151                                                  
CONECT  102   82  116  152                                                  
CONECT  103   83  123  153                                                  
CONECT  104   84  125  154                                                  
CONECT  105   72  130  155                                                  
CONECT  106   77  156  157                                                  
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   61   86                                                       
CONECT  110   62   85                                                       
CONECT  111   65   87                                                       
CONECT  112   64   93                                                       
CONECT  113   58   97                                                       
CONECT  114   63   99                                                       
CONECT  115   59  101                                                       
CONECT  116   60  102                                                       
CONECT  117   72   80                                                       
CONECT  118   70   89                                                       
CONECT  119   71   88                                                       
CONECT  120   73   90                                                       
CONECT  121   74   95                                                       
CONECT  122   76   91                                                       
CONECT  123   75  103                                                       
CONECT  124   77   96                                                       
CONECT  125   78  104                                                       
CONECT  126   81   92                                                       
CONECT  127   82   98                                                       
CONECT  128   83  100                                                       
CONECT  129   84   94                                                       
CONECT  130   47   79  105                                                  
CONECT  131   52                                                            
CONECT  132   68                                                            
CONECT  133   69                                                            
CONECT  134   80                                                            
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  105                                                            
CONECT  156  106                                                            
CONECT  157   66  106                                                       
CONECT  158   25                                                            
CONECT  159   26                                                            
CONECT  160   27                                                            
CONECT  161   58                                                            
CONECT  162   59                                                            
CONECT  163   60                                                            
CONECT  164   61                                                            
CONECT  165   62                                                            
CONECT  166   63                                                            
CONECT  167   64                                                            
CONECT  168   65                                                            
CONECT  169   66                                                            
CONECT  170   69                                                            
CONECT  171   73                                                            
CONECT  172   74                                                            
CONECT  173   75                                                            
CONECT  174   76                                                            
CONECT  175   77                                                            
CONECT  176   78                                                            
CONECT  177   79                                                            
CONECT  178   81                                                            
CONECT  179   82                                                            
CONECT  180   83                                                            
CONECT  181   84                                                            
MASTER        0    0    0    0    0    0    0    0  181    0  366    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₆H₁₇₄N₂₄O₂₇

Average Mass

2216.699

Monoisotopic Mass

2215.298026439

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-hydroxytetradecanimidic 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)CCCCCCCCCCC)=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/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58?,59?,60?,61?,62?,63?,64?,65?,66-,69?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84-/m0/s1

InChI Key

NWTWMUWVJZFILT-JTGXURGVSA-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	0.016 g/L	ALOGPS
logP	2.69	ALOGPS
logP	14.17	ChemAxon
logS	-5.2	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	54	ChemAxon
Refractivity	587.94 m³·mol⁻¹	ChemAxon
Polarizability	236 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

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

78445479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587809

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 B (MMDBc0017094)

MOL for #<Metabolite:0x00005634c2c35328>

3D MOL for #<Metabolite:0x00005634c2c35328>

3D SDF for #<Metabolite:0x00005634c2c35328>

3D-SDF for #<Metabolite:0x00005634c2c35328>

PDB for #<Metabolite:0x00005634c2c35328>

3D PDB for #<Metabolite:0x00005634c2c35328>

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INCHI for #<Metabolite:0x00005634c2c35328>

Structure for #<Metabolite:0x00005634c2c35328>

3D Structure for #<Metabolite:0x00005634c2c35328>