Showing metabocard for Stevastelin D3 (MMDBc0020528)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:39:46 UTC
Update Date2022-08-31 06:46:56 UTC
Metabolite IDMMDBc0020528
Metabolite Identification
Common NameStevastelin D3
DescriptionStevastelin D3 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. Stevastelin D3 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46c4bd0418>


  Mrv1652305152112392D          

 46 46  0  0  0  0            999 V2000
  -10.0125    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    2.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    2.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6537    1.9343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 23  6  2  0  0  0  0
 24  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
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 27 24  1  0  0  0  0
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 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 33 23  1  4  0  0  0
 33 31  2  0  0  0  0
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 35 30  2  0  0  0  0
 36 25  1  0  0  0  0
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 39 31  1  0  0  0  0
 40 32  2  0  0  0  0
 44 28  1  0  0  0  0
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 45 24  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  2  0  0  0  0
 46 43  2  0  0  0  0
 46 45  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46c4bd0418>

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3D SDF for #<Metabolite:0x00007f46c4bd0418>

  Mrv1652305152112392D          

 46 46  0  0  0  0            999 V2000
  -10.0125    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7400   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    2.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    2.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.9343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 24  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 33 23  1  4  0  0  0
 33 31  2  0  0  0  0
 34 26  1  4  0  0  0
 34 29  2  0  0  0  0
 35 27  1  4  0  0  0
 35 30  2  0  0  0  0
 36 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  2  0  0  0  0
 44 28  1  0  0  0  0
 44 32  1  0  0  0  0
 45 24  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  2  0  0  0  0
 46 43  2  0  0  0  0
 46 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020528

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)

> <INCHI_KEY>
ZILRHQOCEUWYFR-UHFFFAOYSA-N

> <FORMULA>
C32H57N3O10S

> <MOLECULAR_WEIGHT>
675.88

> <EXACT_MASS>
675.376466221

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59640870115105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulfonic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
5.616022247277224

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.17656473338007483

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8966315343580797

> <JCHEM_PKA_STRONGEST_BASIC>
7.9586899893210274

> <JCHEM_POLAR_SURFACE_AREA>
207.89999999999998

> <JCHEM_REFRACTIVITY>
173.7519000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-9-isopropyl-12-methyl-3-methylidene-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46c4bd0418>
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PDB for #<Metabolite:0x00007f46c4bd0418>
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     -18.690   0.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.047   7.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.698   7.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.018  -0.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.356   2.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.050   1.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.703   4.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.356   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.023   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.689   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.355   0.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.022   1.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.688   0.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.354   1.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.021   0.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.687   1.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.353   0.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.020   1.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.686   0.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.460   6.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.018   0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.140   2.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.258   0.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.911   3.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352   1.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.634   5.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.693   2.308   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.315   1.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.723   4.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.060   4.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.901   0.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.040  -0.521   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.683  -0.161   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.258   4.027   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       5.268   2.891   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -2.257   2.966   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.088   5.450   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.277   5.360   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.326   0.199   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.248  -2.047   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.771   4.554   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.496   2.393   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.611   4.828   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.615   0.062   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.668   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      10.554   3.611   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   25                                                       
CONECT   20    2    3   26                                                  
CONECT   21    4   25   28                                                  
CONECT   22    5   28   29                                                  
CONECT   23    6   32   33                                                  
CONECT   24    7   27   45                                                  
CONECT   25   19   21   36                                                  
CONECT   26   20   30   34                                                  
CONECT   27   24   31   35                                                  
CONECT   28   21   22   44                                                  
CONECT   29   22   34   37                                                  
CONECT   30   26   35   38                                                  
CONECT   31   27   33   39                                                  
CONECT   32   23   40   44                                                  
CONECT   33   23   31                                                       
CONECT   34   26   29                                                       
CONECT   35   27   30                                                       
CONECT   36   25                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   46                                                            
CONECT   42   46                                                            
CONECT   43   46                                                            
CONECT   44   28   32                                                       
CONECT   45   24   46                                                       
CONECT   46   41   42   43   45                                             
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

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3D PDB for #<Metabolite:0x00007f46c4bd0418>
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SMILES for #<Metabolite:0x00007f46c4bd0418>
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)OS(O)(=O)=O
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INCHI for #<Metabolite:0x00007f46c4bd0418>
InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)
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SynonymsNot Available
Molecular FormulaC32H57N3O10S
Average Mass675.88
Monoisotopic Mass675.376466221
IUPAC Name{1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulfonic acid
Traditional Name1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-9-isopropyl-12-methyl-3-methylidene-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)OS(O)(=O)=O
InChI Identifier
InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)
InChI KeyZILRHQOCEUWYFR-UHFFFAOYSA-N