MiMeDB: Showing metabocard for Syringomycin A1 (MMDBc0006580)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:43:20 UTC

Update Date

2022-08-31 06:25:43 UTC

Metabolite ID

MMDBc0006580

Metabolite Identification

Common Name

Syringomycin A1

Description

Syringomycin A1 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 very few articles have been published on Syringomycin A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101432D          

 84 85  0  0  0  0            999 V2000
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  2  0  0  0  0
 30 16  1  0  0  0  0
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 32 18  1  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
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 36 24  1  0  0  0  0
 37 23  1  0  0  0  0
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 47 35  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  1  0  0  0  0
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 52 24  1  0  0  0  0
 53 19  1  0  0  0  0
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M  END


  Mrv1652305152101432D          

 84 85  0  0  0  0            999 V2000
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -4.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 24  1  0  0  0  0
 37 23  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  1  0  0  0  0
 50 38  1  0  0  0  0
 52 24  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 51  2  0  0  0  0
 56 51  1  0  0  0  0
 57 21  1  0  0  0  0
 57 51  1  0  0  0  0
 58 35  1  4  0  0  0
 58 37  2  0  0  0  0
 59 29  1  4  0  0  0
 59 45  2  0  0  0  0
 60 30  1  4  0  0  0
 60 43  2  0  0  0  0
 61 31  1  4  0  0  0
 61 44  2  0  0  0  0
 62 32  1  4  0  0  0
 62 46  2  0  0  0  0
 63 33  1  4  0  0  0
 63 42  2  0  0  0  0
 64 34  1  4  0  0  0
 64 47  2  0  0  0  0
 65 38  1  4  0  0  0
 65 48  2  0  0  0  0
 66 39  1  4  0  0  0
 66 41  2  0  0  0  0
 67 25  1  0  0  0  0
 68 28  1  0  0  0  0
 69 36  1  0  0  0  0
 70 37  1  0  0  0  0
 71 40  1  0  0  0  0
 72 41  1  0  0  0  0
 73 42  1  0  0  0  0
 74 43  1  0  0  0  0
 75 44  1  0  0  0  0
 76 45  1  0  0  0  0
 77 46  1  0  0  0  0
 78 47  1  0  0  0  0
 79 48  1  0  0  0  0
 80 49  2  0  0  0  0
 81 49  1  0  0  0  0
 82 50  2  0  0  0  0
 83 26  1  0  0  0  0
 83 50  1  0  0  0  0
 84  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006580

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCCNC(N)=N)N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CO)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H81ClN14O17/c1-3-5-6-7-11-15-28(68)23-37(70)58-35-26-83-50(82)38(36(69)24-52)65-48(79)39(40(71)49(80)81)66-41(72)29(4-2)59-45(76)33(22-27-13-9-8-10-14-27)63-42(73)30(16-12-21-57-51(55)56)60-43(74)31(17-19-53)61-44(75)32(18-20-54)62-46(77)34(25-67)64-47(35)78/h4,8-10,13-14,28,30-36,38-40,67-69,71H,3,5-7,11-12,15-26,53-54H2,1-2H3,(H,58,70)(H,59,76)(H,60,74)(H,61,75)(H,62,77)(H,63,73)(H,64,78)(H,65,79)(H,66,72)(H,80,81)(H4,55,56,57)/b29-4-

> <INCHI_KEY>
VFXHWENMNWQOTJ-SJVJIWFDSA-N

> <FORMULA>
C51H81ClN14O17

> <MOLECULAR_WEIGHT>
1197.74

> <EXACT_MASS>
1196.5592649

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
120.63353293837231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-1.3196579625685296

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
2.7483801608309237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2886405505791574

> <JCHEM_PKA_STRONGEST_BASIC>
11.905992713017817

> <JCHEM_POLAR_SURFACE_AREA>
551.7700000000003

> <JCHEM_REFRACTIVITY>
309.1614999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   52 Cl   UNK     0      10.669 -10.780   0.000  0.00  0.00          Cl+0
HETATM   53  N   UNK     0       4.001 -22.330   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       1.334 -19.250   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       9.336 -30.030   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       6.668 -30.030   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       8.002 -27.720   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       9.336 -23.870   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      13.337 -23.100   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      12.908 -15.876   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       7.295  -8.603   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   84  H   UNK     0       8.002 -20.020   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   29   84                                                  
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    8   14                                                       
CONECT   11    7   15                                                       
CONECT   12   16   21                                                       
CONECT   13    9   27                                                       
CONECT   14   10   27                                                       
CONECT   15   11   28                                                       
CONECT   16   12   30                                                       
CONECT   17   19   31                                                       
CONECT   18   20   32                                                       
CONECT   19   17   53                                                       
CONECT   20   18   54                                                       
CONECT   21   12   57                                                       
CONECT   22   27   33                                                       
CONECT   23   28   37                                                       
CONECT   24   36   52                                                       
CONECT   25   34   67                                                       
CONECT   26   35   83                                                       
CONECT   27   13   14   22                                                  
CONECT   28   15   23   68                                                  
CONECT   29    4   41   59                                                  
CONECT   30   16   42   60                                                  
CONECT   31   17   43   61                                                  
CONECT   32   18   44   62                                                  
CONECT   33   22   45   63                                                  
CONECT   34   25   46   64                                                  
CONECT   35   26   47   58                                                  
CONECT   36   24   38   69                                                  
CONECT   37   23   58   70                                                  
CONECT   38   36   50   65                                                  
CONECT   39   40   48   66                                                  
CONECT   40   39   49   71                                                  
CONECT   41   29   66   72                                                  
CONECT   42   30   63   73                                                  
CONECT   43   31   60   74                                                  
CONECT   44   32   61   75                                                  
CONECT   45   33   59   76                                                  
CONECT   46   34   62   77                                                  
CONECT   47   35   64   78                                                  
CONECT   48   39   65   79                                                  
CONECT   49   40   80   81                                                  
CONECT   50   38   82   83                                                  
CONECT   51   55   56   57                                                  
CONECT   52   24                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   51                                                            
CONECT   56   51                                                            
CONECT   57   21   51                                                       
CONECT   58   35   37                                                       
CONECT   59   29   45                                                       
CONECT   60   30   43                                                       
CONECT   61   31   44                                                       
CONECT   62   32   46                                                       
CONECT   63   33   42                                                       
CONECT   64   34   47                                                       
CONECT   65   38   48                                                       
CONECT   66   39   41                                                       
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
CONECT   83   26   50                                                       
CONECT   84    4                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

Synonyms

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

Molecular Formula

C₅₁H₈₁ClN₁₄O₁₇

Average Mass

1197.74

Monoisotopic Mass

1196.5592649

IUPAC Name

2-[(9Z)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxydecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCCNC(N)=N)N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CO)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C51H81ClN14O17/c1-3-5-6-7-11-15-28(68)23-37(70)58-35-26-83-50(82)38(36(69)24-52)65-48(79)39(40(71)49(80)81)66-41(72)29(4-2)59-45(76)33(22-27-13-9-8-10-14-27)63-42(73)30(16-12-21-57-51(55)56)60-43(74)31(17-19-53)61-44(75)32(18-20-54)62-46(77)34(25-67)64-47(35)78/h4,8-10,13-14,28,30-36,38-40,67-69,71H,3,5-7,11-12,15-26,53-54H2,1-2H3,(H,58,70)(H,59,76)(H,60,74)(H,61,75)(H,62,77)(H,63,73)(H,64,78)(H,65,79)(H,66,72)(H,80,81)(H4,55,56,57)/b29-4-

InChI Key

VFXHWENMNWQOTJ-SJVJIWFDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
Fatty acyl
Benzenoid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Chlorohydrin
Amino acid
Guanidine
Halohydrin
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboximidamide
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Alcohol
Organochloride
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Alkyl halide
Organooxygen compound
Alkyl chloride
Primary alcohol
Primary amine
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organohalogen compound
Imine
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	0.071 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-1.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.29	ChemAxon
pKa (Strongest Basic)	11.91	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	551.77 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	309.16 m³·mol⁻¹	ChemAxon
Polarizability	120.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

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

78444517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584749

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 Syringomycin A1 (MMDBc0006580)

MOL for #<Metabolite:0x00007fdb2e2fe548>

3D MOL for #<Metabolite:0x00007fdb2e2fe548>

3D SDF for #<Metabolite:0x00007fdb2e2fe548>

3D-SDF for #<Metabolite:0x00007fdb2e2fe548>

PDB for #<Metabolite:0x00007fdb2e2fe548>

3D PDB for #<Metabolite:0x00007fdb2e2fe548>

SMILES for #<Metabolite:0x00007fdb2e2fe548>

INCHI for #<Metabolite:0x00007fdb2e2fe548>

Structure for #<Metabolite:0x00007fdb2e2fe548>

3D Structure for #<Metabolite:0x00007fdb2e2fe548>