MiMeDB: Showing metabocard for Stevastelin-C3 (MMDBc0015254)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:07:31 UTC

Update Date

2022-08-31 06:39:00 UTC

Metabolite ID

MMDBc0015254

Metabolite Identification

Common Name

Stevastelin-C3

Description

5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-12-methyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one 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. 5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-12-methyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251512112D          

 43 43  0  0  0  0            999 V2000
   -6.7668   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -8.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -6.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -6.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -7.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -7.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -8.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -8.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -9.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -9.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632  -10.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223  -11.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -9.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -9.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -9.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315  -10.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064  -11.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -9.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -9.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268  -10.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END


  Mrv1533004251512112D          

 43 43  0  0  0  0            999 V2000
   -6.7668   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -8.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -6.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -6.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -7.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -7.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -8.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -8.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -9.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -9.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632  -10.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223  -11.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -9.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -9.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -9.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315  -10.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064  -11.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -9.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -9.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268  -10.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015254

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C1C)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H59N3O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-25(38)21(4)28-22(5)29(39)34-26(20(2)3)30(40)35-27(23(6)37)31(41)33-24(19-36)32(42)43-28/h20-28,36-38H,7-19H2,1-6H3,(H,33,41)(H,34,39)(H,35,40)

> <INCHI_KEY>
OINJAWBNQGRETE-UHFFFAOYSA-N

> <FORMULA>
C32H59N3O8

> <MOLECULAR_WEIGHT>
613.837

> <EXACT_MASS>
613.430215872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.82549427360973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-12-methyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.742870790666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.159099454416076

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.418420552249904

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8042398252252222

> <JCHEM_POLAR_SURFACE_AREA>
174.29

> <JCHEM_REFRACTIVITY>
163.3197

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-9-isopropyl-12-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -12.631 -13.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.298 -14.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.964 -13.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.630 -14.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.297 -13.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.963 -14.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.629 -13.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.296 -14.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.962 -13.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.628 -14.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.705 -13.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.039 -14.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.373 -13.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.706 -14.633   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.706 -16.173   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.040 -13.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.040 -12.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.374 -14.633   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.648 -13.117   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.174 -12.909   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.902 -11.553   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.843 -14.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.922 -13.198   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.413 -13.583   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      11.373 -15.002   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.581 -16.527   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.007 -17.110   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.364 -17.470   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.571 -18.996   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.354 -19.939   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.562 -21.465   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.928 -19.356   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.721 -17.830   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.295 -17.247   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.078 -18.190   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.087 -15.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.118 -16.918   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.711 -20.299   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.285 -19.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.919 -21.825   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.789 -18.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.328 -18.006   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.997 -19.579   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₅₉N₃O₈

Average Mass

613.837

Monoisotopic Mass

613.430215872

IUPAC Name

6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-12-methyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

Traditional Name

6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-9-isopropyl-12-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C1C)C(C)C)C(C)O

InChI Identifier

InChI=1S/C32H59N3O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-25(38)21(4)28-22(5)29(39)34-26(20(2)3)30(40)35-27(23(6)37)31(41)33-24(19-36)32(42)43-28/h20-28,36-38H,7-19H2,1-6H3,(H,33,41)(H,34,39)(H,35,40)

InChI Key

OINJAWBNQGRETE-UHFFFAOYSA-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
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.42	ChemAxon
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	174.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	163.32 m³·mol⁻¹	ChemAxon
Polarizability	70.83 Å³	ChemAxon
Number of Rings	1	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

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
Eukaryota/Fungi	Ascomycota	1	Human feces	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72827503

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 Stevastelin-C3 (MMDBc0015254)

MOL for #<Metabolite:0x00007f53b9186910>

3D MOL for #<Metabolite:0x00007f53b9186910>

3D SDF for #<Metabolite:0x00007f53b9186910>

3D-SDF for #<Metabolite:0x00007f53b9186910>

PDB for #<Metabolite:0x00007f53b9186910>

3D PDB for #<Metabolite:0x00007f53b9186910>

SMILES for #<Metabolite:0x00007f53b9186910>

INCHI for #<Metabolite:0x00007f53b9186910>

Structure for #<Metabolite:0x00007f53b9186910>

3D Structure for #<Metabolite:0x00007f53b9186910>