MiMeDB: Showing metabocard for Macrolactin V (MMDBc0016949)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:27:10 UTC

Update Date

2022-08-31 06:41:40 UTC

MiMeDB ID

MMDBc0016949

Metabolite Identification

Common Name

Macrolactin V

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109272D          

 47 47  0  0  1  0            999 V2000
    3.1332    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    3.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3964   -1.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8701   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9512   -2.6401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7134   -2.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5531    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -3.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    3.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -3.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -0.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    3.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -1.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 19  1  1  1  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  1  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 29 24  2  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  1  0  0  0
 21 45  1  1  0  0  0
 22 46  1  1  0  0  0
 23 47  1  6  0  0  0
M  END


  Mrv1652305152109272D          

 47 47  0  0  1  0            999 V2000
    3.1332    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    3.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3964   -1.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8701   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9512   -2.6401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7134   -2.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5531    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -3.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    3.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -3.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -0.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    3.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -1.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 19  1  1  1  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  1  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 29 24  2  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  1  0  0  0
 21 45  1  1  0  0  0
 22 46  1  1  0  0  0
 23 47  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016949

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(/[H])\C(\[H])=C([H])/[C@]([H])(O)C[C@@]([H])(O)[C@]([H])(O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O)C\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@]([H])(C)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/b4-2-,8-5-,14-10-,15-7-,16-11-,17-9-/t19-,20-,21+,22-,23-/m1/s1

> <INCHI_KEY>
NRAXHZVAYZPXKQ-BHWGLSPDSA-N

> <FORMULA>
C24H34O6

> <MOLECULAR_WEIGHT>
418.53

> <EXACT_MASS>
418.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76778422490833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.594348690999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.673652676705625

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594479676006696

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5775925676856004

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
124.68659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

> <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       5.849   8.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.958   3.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.020   4.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.547   2.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.151   2.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.798   5.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.748   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.050   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.740   3.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.899  -4.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.322  -4.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.376   6.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.151  -0.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.677  -3.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.547  -0.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.849  -5.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.677   4.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.020  -3.401   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.849   6.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.740  -2.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.958  -2.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.376  -4.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.798  -4.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.899   5.879   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.594  -2.950   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.291  -2.950   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.774  -6.416   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.568  -5.673   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.129   7.213   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.322   6.468   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      12.291   4.490   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.034   2.695   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.337   2.695   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      13.288   0.770   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.590   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.594   4.490   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.129  -5.673   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.923  -6.416   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.588  -4.490   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.034  -1.155   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.849  -6.669   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.588   6.030   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.849   5.129   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.074  -1.410   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.624  -1.410   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.977  -3.441   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.028  -3.005   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2    3    4   31                                                  
CONECT    3    2    6                                                       
CONECT    4    2    7   32                                                  
CONECT    5    8    9   33                                                  
CONECT    6    3   12                                                       
CONECT    7    4   15   34                                                  
CONECT    8    5   13   35                                                  
CONECT    9    5   17   36                                                  
CONECT   10   11   14   37                                                  
CONECT   11   10   16   38                                                  
CONECT   12    6   19                                                       
CONECT   13    8   20                                                       
CONECT   14   10   20   39                                                  
CONECT   15    7   21   40                                                  
CONECT   16   11   22   41                                                  
CONECT   17    9   24   42                                                  
CONECT   18   21   23                                                       
CONECT   19    1   12   30   43                                             
CONECT   20   13   14   25   44                                             
CONECT   21   15   18   26   45                                             
CONECT   22   16   23   27   46                                             
CONECT   23   18   22   28   47                                             
CONECT   24   17   29   30                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   19   24                                                       
CONECT   31    2                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₆

Average Molecular Weight

418.53

Monoisotopic Molecular Weight

418.235538815

IUPAC Name

(3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

Traditional Name

(3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

CAS Registry Number

Not Available

SMILES

[H]\C1=C(/[H])\C(\[H])=C([H])/[C@]([H])(O)C[C@@]([H])(O)[C@]([H])(O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O)C\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@]([H])(C)CCC1

InChI Identifier

InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/b4-2-,8-5-,14-10-,15-7-,16-11-,17-9-/t19-,20-,21+,22-,23-/m1/s1

InChI Key

NRAXHZVAYZPXKQ-BHWGLSPDSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.69 m³·mol⁻¹	ChemAxon
Polarizability	44.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

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 Macrolactin V (MMDBc0016949)

MOL for #<Metabolite:0x000055b76e244e58>

3D MOL for #<Metabolite:0x000055b76e244e58>

3D SDF for #<Metabolite:0x000055b76e244e58>

3D-SDF for #<Metabolite:0x000055b76e244e58>

PDB for #<Metabolite:0x000055b76e244e58>

3D PDB for #<Metabolite:0x000055b76e244e58>

SMILES for #<Metabolite:0x000055b76e244e58>

INCHI for #<Metabolite:0x000055b76e244e58>

Structure for #<Metabolite:0x000055b76e244e58>

3D Structure for #<Metabolite:0x000055b76e244e58>