MiMeDB: Showing metabocard for Sulfomycin III (MMDBc0018257)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:28:51 UTC

Update Date

2022-08-31 06:43:41 UTC

Metabolite ID

MMDBc0018257

Metabolite Identification

Common Name

Sulfomycin III

Description

Sulfomycin III, also known as sulphomycin III, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Sulfomycin III.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110282D          

 92 98  0  0  1  0            999 V2000
   14.0766   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0399   -3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498   -1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8553   -9.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8566   -6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2904   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -5.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8448  -10.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030  -10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -7.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4897   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -6.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -9.8754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4985   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -9.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7526   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091   -4.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -7.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4774   -0.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671   -8.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829   -7.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310  -11.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1139   -0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0  0  0  0
 19  2  2  0  0  0  0
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M  END


  Mrv1652305152110282D          

 92 98  0  0  1  0            999 V2000
   14.0766   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5650   -6.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5754   -8.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774   -0.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671   -8.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829   -7.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310  -11.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446  -10.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -6.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -5.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786   -3.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -8.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805  -10.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    0.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007   -8.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2306   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189   -1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852   -9.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -6.9155    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771   -5.2584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146  -10.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -9.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -8.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -6.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  2  0  0  0  0
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 89 14  1  0  0  0  0
 24 90  1  1  0  0  0
 34 91  1  1  0  0  0
 51 92  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018257

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C1\N=C(O)C2=CSC(=N2)[C@@]([H])(OC)N=C(O)C2=C(C)OC(=N2)\C(N=C(O)[C@@]([H])(N=C(O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(O)=NC(=C)C(O)=NC(=C)C(O)=N)C2=COC(=N2)C(=C)N=C(O)C(=C)N=C(O)C2=C(C)OC1=N2)[C@@]([H])(C)O)=C(/[H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1

> <INCHI_KEY>
KTTCPCJHFLBGGO-VCRNNKNOSA-N

> <FORMULA>
C53H50N16O16S2

> <MOLECULAR_WEIGHT>
1231.2

> <EXACT_MASS>
1230.303211942

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
121.91317797396397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.343547532000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8487821099044774

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.461734684110687

> <JCHEM_POLAR_SURFACE_AREA>
500.3500000000001

> <JCHEM_REFRACTIVITY>
332.1041999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic 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      26.276  -3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.166 -12.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.417  -7.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -5.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.014   0.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.188  -1.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.460 -18.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.200  -3.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.997 -18.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.732 -11.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.809  -2.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.204 -10.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.883  -9.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.377 -19.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.179 -20.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.775  -5.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.561 -14.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.048  -8.276   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.488 -11.945   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.095  -8.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.918  -7.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.333  -0.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.276  -2.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.992 -18.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.597  -2.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.620 -17.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.550  -9.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.671  -3.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.906  -8.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.138 -17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.872  -6.769   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.590  -7.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.090 -14.123   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.619 -17.027   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.895  -1.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.368 -15.979   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.573  -8.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.833 -12.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.119  -9.656   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.572  -8.157   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.861  -1.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.585  -7.449   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.204  -6.287   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.085 -15.298   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.076 -17.526   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.400  -0.688   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.497 -14.932   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.987  -4.541   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.071  -2.268   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.156 -17.126   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.111 -12.323   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.043 -11.862   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.552 -10.269   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.857 -14.235   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -3.464 -10.406   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -0.750  -7.367   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       3.239  -8.198   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      16.862  -0.595   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      12.494  -1.941   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       7.252  -7.490   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      24.557  -4.889   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      16.599 -17.756   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      10.239  -6.060   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.388 -12.612   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      24.666  -9.009   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      12.274 -16.277   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      21.425  -0.870   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      20.845 -15.749   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      24.421 -13.700   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      17.418 -21.721   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.897 -19.680   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.155 -11.904   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -0.797 -10.447   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.549  -9.697   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.278   0.193   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.608  -5.909   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      26.653  -5.768   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      10.004 -16.395   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.710 -19.022   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      18.630   0.835   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      24.641 -15.963   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      26.564 -12.833   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.464  -4.311   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      20.942  -3.315   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      21.252 -18.207   0.000  0.00  0.00           O+0
HETATM   86  S   UNK     0       7.914 -12.909   0.000  0.00  0.00           S+0
HETATM   87  S   UNK     0      27.024  -9.816   0.000  0.00  0.00           S+0
HETATM   88  H   UNK     0      24.479  -1.088   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      19.814 -19.786   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.087 -17.188   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      14.246 -15.621   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      23.658 -11.812   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   25                                                            
CONECT    9   26                                                            
CONECT   10   82                                                            
CONECT   11    1   28   88                                                  
CONECT   12   13   27                                                       
CONECT   13   12   29                                                       
CONECT   14   15   30   89                                                  
CONECT   15   14   70                                                       
CONECT   16   31   83                                                       
CONECT   17   33   86                                                       
CONECT   18   32   87                                                       
CONECT   19    2   38   55                                                  
CONECT   20    3   39   56                                                  
CONECT   21    4   40   57                                                  
CONECT   22    5   41   58                                                  
CONECT   23    6   48   59                                                  
CONECT   24    7   34   71   90                                             
CONECT   25    8   35   84                                                  
CONECT   26    9   36   85                                                  
CONECT   27   12   37   52                                                  
CONECT   28   11   49   61                                                  
CONECT   29   13   42   60                                                  
CONECT   30   14   50   62                                                  
CONECT   31   16   37   63                                                  
CONECT   32   18   43   65                                                  
CONECT   33   17   44   64                                                  
CONECT   34   24   45   66   91                                             
CONECT   35   25   46   67                                                  
CONECT   36   26   47   68                                                  
CONECT   37   27   31   60                                                  
CONECT   38   19   54   72                                                  
CONECT   39   20   55   73                                                  
CONECT   40   21   56   74                                                  
CONECT   41   22   59   75                                                  
CONECT   42   29   57   76                                                  
CONECT   43   32   61   77                                                  
CONECT   44   33   66   78                                                  
CONECT   45   34   62   79                                                  
CONECT   46   35   58   80                                                  
CONECT   47   36   69   81                                                  
CONECT   48   23   63   83                                                  
CONECT   49   28   67   84                                                  
CONECT   50   30   68   85                                                  
CONECT   51   53   69   82   92                                             
CONECT   52   27   64   86                                                  
CONECT   53   51   65   87                                                  
CONECT   54   38                                                            
CONECT   55   19   39                                                       
CONECT   56   20   40                                                       
CONECT   57   21   42                                                       
CONECT   58   22   46                                                       
CONECT   59   23   41                                                       
CONECT   60   29   37                                                       
CONECT   61   28   43                                                       
CONECT   62   30   45                                                       
CONECT   63   31   48                                                       
CONECT   64   33   52                                                       
CONECT   65   32   53                                                       
CONECT   66   34   44                                                       
CONECT   67   35   49                                                       
CONECT   68   36   50                                                       
CONECT   69   47   51                                                       
CONECT   70   15                                                            
CONECT   71   24                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   10   51                                                       
CONECT   83   16   48                                                       
CONECT   84   25   49                                                       
CONECT   85   26   50                                                       
CONECT   86   17   52                                                       
CONECT   87   18   53                                                       
CONECT   88   11                                                            
CONECT   89   14                                                            
CONECT   90   24                                                            
CONECT   91   34                                                            
CONECT   92   51                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

Synonyms

Value

Source

Sulphomycin III

Generator

2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidate

Generator

Molecular Formula

C₅₃H₅₀N₁₆O₁₆S₂

Average Mass

1231.2

Monoisotopic Mass

1230.303211942

IUPAC Name

2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid

Traditional Name

2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C1\N=C(O)C2=CSC(=N2)[C@@]([H])(OC)N=C(O)C2=C(C)OC(=N2)\C(N=C(O)[C@@]([H])(N=C(O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(O)=NC(=C)C(O)=NC(=C)C(O)=N)C2=COC(=N2)C(=C)N=C(O)C(=C)N=C(O)C2=C(C)OC1=N2)[C@@]([H])(C)O)=C(/[H])CO

InChI Identifier

InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1

InChI Key

KTTCPCJHFLBGGO-VCRNNKNOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Pyridine
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Oxazole
Azole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	3.16	ALOGPS
logP	4.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	500.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	332.1 m³·mol⁻¹	ChemAxon
Polarizability	121.91 Å³	ChemAxon
Number of Rings	7	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Activity	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

C00018761

Chemspider ID

78438445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588144

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 Sulfomycin III (MMDBc0018257)

MOL for #<Metabolite:0x00007f5348dd7f50>

3D MOL for #<Metabolite:0x00007f5348dd7f50>

3D SDF for #<Metabolite:0x00007f5348dd7f50>

3D-SDF for #<Metabolite:0x00007f5348dd7f50>

PDB for #<Metabolite:0x00007f5348dd7f50>

3D PDB for #<Metabolite:0x00007f5348dd7f50>

SMILES for #<Metabolite:0x00007f5348dd7f50>

INCHI for #<Metabolite:0x00007f5348dd7f50>

Structure for #<Metabolite:0x00007f5348dd7f50>

3D Structure for #<Metabolite:0x00007f5348dd7f50>