MiMeDB: Showing metabocard for Fellutamide F (MMDBc0001736)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:53:38 UTC

Update Date

2022-08-31 06:18:35 UTC

Metabolite ID

MMDBc0001736

Metabolite Identification

Common Name

Fellutamide F

Description

Fellutamide F belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Fellutamide F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121532D          

 45 44  0  0  1  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1631   -4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3065   -3.6829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 22 31  1  6  0  0  0
 31 25  2  0  0  0  0
 20 32  1  1  0  0  0
 32 27  2  0  0  0  0
 21 33  1  6  0  0  0
 33 26  2  0  0  0  0
 19 34  1  6  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 25 37  1  4  0  0  0
 26 38  1  4  0  0  0
 27 39  1  4  0  0  0
 40 28  1  0  0  0  0
 41 28  1  0  0  0  0
 19 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  6  0  0  0
M  END


  Mrv1652305142121532D          

 45 44  0  0  1  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1631   -4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3065   -3.6829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 22 31  1  6  0  0  0
 31 25  2  0  0  0  0
 20 32  1  1  0  0  0
 32 27  2  0  0  0  0
 21 33  1  6  0  0  0
 33 26  2  0  0  0  0
 19 34  1  6  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 25 37  1  4  0  0  0
 26 38  1  4  0  0  0
 27 39  1  4  0  0  0
 40 28  1  0  0  0  0
 41 28  1  0  0  0  0
 19 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001736

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCC)CC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@]([H])(CCC(C)C)C(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H53N5O8/c1-4-5-6-7-8-9-10-11-19(34)16-25(37)31-22(17-24(30)36)27(39)32-20(14-15-23(29)35)26(38)33-21(28(40)41)13-12-18(2)3/h18-22,28,34,40-41H,4-17H2,1-3H3,(H2,29,35)(H2,30,36)(H,31,37)(H,32,39)(H,33,38)/t19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
ZNRBTQZHEJQSGS-MBDNFAEBSA-N

> <FORMULA>
C28H53N5O8

> <MOLECULAR_WEIGHT>
587.759

> <EXACT_MASS>
587.389413687

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61934996190422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2R)-1,1-dihydroxy-5-methylhexan-2-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}pentanediimidic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-1.159451302368087

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.5790099242275817

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3653937768568776

> <JCHEM_PKA_STRONGEST_BASIC>
13.045086564337316

> <JCHEM_POLAR_SURFACE_AREA>
246.61999999999995

> <JCHEM_REFRACTIVITY>
175.43290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R)-1,1-dihydroxy-5-methylhexan-2-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.974  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.640  -9.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.306  -6.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.973  -7.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.638  -9.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.304  -9.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.970  -3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.640  -7.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.638  -7.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.639  -6.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.970  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.304 -11.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.304  -2.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.972  -6.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.639  -5.335   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.638 -12.265   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.638  -3.025   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       5.637  -5.335   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       8.304  -6.875   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      12.305  -7.645   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.970 -12.265   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.304  -0.715   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.303  -3.025   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.972  -5.335   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.638  -4.565   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.305  -4.565   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.973  -4.565   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       1.636  -6.105   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.972  -8.415   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      14.973  -6.105   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.304  -3.795   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    1    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   19                                                       
CONECT   12   13   18                                                       
CONECT   13   12   21                                                       
CONECT   14   15   20                                                       
CONECT   15   14   23                                                       
CONECT   16   19   25                                                       
CONECT   17   22   24                                                       
CONECT   18    2    3   12                                                  
CONECT   19   11   16   34   42                                             
CONECT   20   14   26   32   43                                             
CONECT   21   13   28   33   44                                             
CONECT   22   17   27   31   45                                             
CONECT   23   15   29   35                                                  
CONECT   24   17   30   36                                                  
CONECT   25   16   31   37                                                  
CONECT   26   20   33   38                                                  
CONECT   27   22   32   39                                                  
CONECT   28   21   40   41                                                  
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   22   25                                                       
CONECT   32   20   27                                                       
CONECT   33   21   26                                                       
CONECT   34   19                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₅₃N₅O₈

Average Mass

587.759

Monoisotopic Mass

587.389413687

IUPAC Name

(2S)-N-[(2R)-1,1-dihydroxy-5-methylhexan-2-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}pentanediimidic acid

Traditional Name

(2S)-N-[(2R)-1,1-dihydroxy-5-methylhexan-2-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}pentanediimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCC)CC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@]([H])(CCC(C)C)C(O)O

InChI Identifier

InChI=1S/C28H53N5O8/c1-4-5-6-7-8-9-10-11-19(34)16-25(37)31-22(17-24(30)36)27(39)32-20(14-15-23(29)35)26(38)33-21(28(40)41)13-12-18(2)3/h18-22,28,34,40-41H,4-17H2,1-3H3,(H2,29,35)(H2,30,36)(H,31,37)(H,32,39)(H,33,38)/t19-,20+,21-,22+/m1/s1

InChI Key

ZNRBTQZHEJQSGS-MBDNFAEBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carbonyl hydrate
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	2.01	ALOGPS
logP	-1.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	13.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	246.62 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	175.43 m³·mol⁻¹	ChemAxon
Polarizability	65.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_91) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

28185061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583348

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 Fellutamide F (MMDBc0001736)

MOL for #<Metabolite:0x00007fecb3c70a40>

3D MOL for #<Metabolite:0x00007fecb3c70a40>

3D SDF for #<Metabolite:0x00007fecb3c70a40>

3D-SDF for #<Metabolite:0x00007fecb3c70a40>

PDB for #<Metabolite:0x00007fecb3c70a40>

3D PDB for #<Metabolite:0x00007fecb3c70a40>

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Structure for #<Metabolite:0x00007fecb3c70a40>

3D Structure for #<Metabolite:0x00007fecb3c70a40>