MiMeDB: Showing metabocard for Flavocristamide A (MMDBc0019861)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:52:10 UTC

Update Date

2022-08-31 06:46:01 UTC

Metabolite ID

MMDBc0019861

Metabolite Identification

Common Name

Flavocristamide A

Description

Flavocristamide A belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Flavocristamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111522D          

 47 46  0  0  1  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -2.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 27  1  0  0  0  0
 32 35  1  1  0  0  0
 35 34  2  0  0  0  0
 31 36  1  6  0  0  0
 33 37  1  1  0  0  0
 34 38  1  4  0  0  0
 42 28  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  2  0  0  0  0
 42 41  2  0  0  0  0
 43 22  1  0  0  0  0
 44 26  1  0  0  0  0
 31 45  1  6  0  0  0
 32 46  1  1  0  0  0
 33 47  1  6  0  0  0
M  END


  Mrv1652305152111522D          

 47 46  0  0  1  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8315   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -2.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 27  1  0  0  0  0
 32 35  1  1  0  0  0
 35 34  2  0  0  0  0
 31 36  1  6  0  0  0
 33 37  1  1  0  0  0
 34 38  1  4  0  0  0
 42 28  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  2  0  0  0  0
 42 41  2  0  0  0  0
 43 22  1  0  0  0  0
 44 26  1  0  0  0  0
 31 45  1  6  0  0  0
 32 46  1  1  0  0  0
 33 47  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019861

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCC(C)C)=C(\[H])[C@@]([H])(O)[C@@]([H])(CS(O)(=O)=O)N=C(O)C[C@]([H])(O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33-/m1/s1

> <INCHI_KEY>
YPDRPLLLEHXCJA-QKNMFFFZSA-N

> <FORMULA>
C34H67NO6S

> <MOLECULAR_WEIGHT>
617.97

> <EXACT_MASS>
617.468910055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.03254132215906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
8.452181643799813

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.359150614730247

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1720497282725981

> <JCHEM_PKA_STRONGEST_BASIC>
2.9875625699371415

> <JCHEM_POLAR_SURFACE_AREA>
127.42000000000002

> <JCHEM_REFRACTIVITY>
176.10210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic 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     -14.987  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.654  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.357  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.023  -9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.021  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.355  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.687  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.688  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.354  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.022  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.020  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.356  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.686  -8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.689  -7.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.353  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.685  -5.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.023  -8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.350  -7.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.019  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.352  -8.002   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       2.350  -5.692   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.019  -9.542   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.018  -5.692   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.789  -6.256   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.249  -3.588   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.353  -4.152   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       9.019  -4.922   0.000  0.00  0.00           S+0
HETATM   43  H   UNK     0      11.686  -9.542   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.441  -6.143   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.350  -8.772   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.019  -6.462   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.353  -8.772   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26   43                                                  
CONECT   23   19   29                                                       
CONECT   24   20   30                                                       
CONECT   25   21   31                                                       
CONECT   26   22   33   44                                                  
CONECT   27   31   34                                                       
CONECT   28   32   42                                                       
CONECT   29    1    2   23                                                  
CONECT   30    3    4   24                                                  
CONECT   31   25   27   36   45                                             
CONECT   32   28   33   35   46                                             
CONECT   33   26   32   37   47                                             
CONECT   34   27   35   38                                                  
CONECT   35   32   34                                                       
CONECT   36   31                                                            
CONECT   37   33                                                            
CONECT   38   34                                                            
CONECT   39   42                                                            
CONECT   40   42                                                            
CONECT   41   42                                                            
CONECT   42   28   39   40   41                                             
CONECT   43   22                                                            
CONECT   44   26                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₃₄H₆₇NO₆S

Average Mass

617.97

Monoisotopic Mass

617.468910055

IUPAC Name

(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

Traditional Name

(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCC(C)C)=C(\[H])[C@@]([H])(O)[C@@]([H])(CS(O)(=O)=O)N=C(O)C[C@]([H])(O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33-/m1/s1

InChI Key

YPDRPLLLEHXCJA-QKNMFFFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carbonyl group
Alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.00034 g/L	ALOGPS
logP	5.22	ALOGPS
logP	8.45	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	2.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	176.1 m³·mol⁻¹	ChemAxon
Polarizability	77.03 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

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

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
Bacteria	Bacteroidetes	1	Human	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

78438653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588605

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 Flavocristamide A (MMDBc0019861)

MOL for #<Metabolite:0x00007fecfcda2690>

3D MOL for #<Metabolite:0x00007fecfcda2690>

3D SDF for #<Metabolite:0x00007fecfcda2690>

3D-SDF for #<Metabolite:0x00007fecfcda2690>

PDB for #<Metabolite:0x00007fecfcda2690>

3D PDB for #<Metabolite:0x00007fecfcda2690>

SMILES for #<Metabolite:0x00007fecfcda2690>

INCHI for #<Metabolite:0x00007fecfcda2690>

Structure for #<Metabolite:0x00007fecfcda2690>

3D Structure for #<Metabolite:0x00007fecfcda2690>