MiMeDB: Showing metabocard for Pseudotrienic acid A (MMDBc0002522)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:51:50 UTC

Update Date

2022-08-31 06:19:29 UTC

Metabolite ID

MMDBc0002522

Metabolite Identification

Common Name

Pseudotrienic acid A

Description

PSEUDOTRIENIC ACID A, also known as pseudotrienate a, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on PSEUDOTRIENIC ACID A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122512D          

 51 50  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8118    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5262    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    5.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2407    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    5.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9552    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2407    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8118    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5262    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    6.1579    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
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  1  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  1  4  0  0  0
 32 31  2  0  0  0  0
 33 24  1  4  0  0  0
 33 29  2  0  0  0  0
 34 27  1  0  0  0  0
 28 35  1  6  0  0  0
 36 29  1  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40  9  1  0  0  0  0
 41 10  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 15  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 26 49  1  6  0  0  0
 50 27  1  0  0  0  0
 28 51  1  1  0  0  0
M  END


  Mrv1652305142122512D          

 51 50  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8118    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5262    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    5.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2407    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    5.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9552    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2407    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3828    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6684    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8118    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5262    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    6.1579    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
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  1  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  1  4  0  0  0
 32 31  2  0  0  0  0
 33 24  1  4  0  0  0
 33 29  2  0  0  0  0
 34 27  1  0  0  0  0
 28 35  1  6  0  0  0
 36 29  1  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40  9  1  0  0  0  0
 41 10  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 44 15  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 26 49  1  6  0  0  0
 50 27  1  0  0  0  0
 28 51  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002522

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCN=C(O)[C@@]([H])(C)[C@@]([H])(O)CN=C(O)C\C([H])=C(/C)\C(\[H])=C(/[H])C([H])(O)CCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/b12-9+,13-10+,18-15+,21-19+,25-20+/t26-,27?,28-/m0/s1

> <INCHI_KEY>
WBVCUTBXBMPSBQ-UQLNNEGESA-N

> <FORMULA>
C31H50N2O6

> <MOLECULAR_WEIGHT>
546.749

> <EXACT_MASS>
546.366887338

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.00899897362537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.690144286331399

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.8955036950322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124979472447174

> <JCHEM_PKA_STRONGEST_BASIC>
5.740083253357008

> <JCHEM_POLAR_SURFACE_AREA>
142.94000000000003

> <JCHEM_REFRACTIVITY>
162.78700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic 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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.579   8.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.915  10.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.581   9.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.248   9.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.247  10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.582  10.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.914   9.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.916   9.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.580  10.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.912   9.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.579   9.955   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.245  10.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.578   7.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.249  10.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.913  10.725   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      33.246   9.955   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      27.912   8.415   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      29.245  12.265   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      25.244   8.415   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      46.583   9.955   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      45.249  12.265   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      31.913  12.265   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      39.915  12.265   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      38.581   8.415   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      41.248   8.415   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      37.247  12.265   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      42.582  12.265   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      43.916   8.415   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      22.577   3.795   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      25.244   3.795   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      21.243   7.645   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      29.245   9.185   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      19.909   6.875   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      30.579  11.495   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12   40                                                  
CONECT   10    9   13   41                                                  
CONECT   11    8   14                                                       
CONECT   12    9   15   42                                                  
CONECT   13   10   16   43                                                  
CONECT   14   11   17                                                       
CONECT   15   12   18   44                                                  
CONECT   16   13   23                                                       
CONECT   17   14   27                                                       
CONECT   18   15   30   45                                                  
CONECT   19   21   25   46                                                  
CONECT   20   22   25   47                                                  
CONECT   21   19   27   48                                                  
CONECT   22   20   29                                                       
CONECT   23   16   32                                                       
CONECT   24   28   33                                                       
CONECT   25    2   19   20                                                  
CONECT   26    3   28   31   49                                             
CONECT   27   17   21   34   50                                             
CONECT   28   24   26   35   51                                             
CONECT   29   22   33   36                                                  
CONECT   30   18   37   38                                                  
CONECT   31   26   32   39                                                  
CONECT   32   23   31                                                       
CONECT   33   24   29                                                       
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

Synonyms

Value	Source
PSEUDOTRIENate a	Generator

Molecular Formula

C₃₁H₅₀N₂O₆

Average Mass

546.749

Monoisotopic Mass

546.366887338

IUPAC Name

(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid

Traditional Name

(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methylhexadeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCN=C(O)[C@@]([H])(C)[C@@]([H])(O)CN=C(O)C\C([H])=C(/C)\C(\[H])=C(/[H])C([H])(O)CCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/b12-9+,13-10+,18-15+,21-19+,25-20+/t26-,27?,28-/m0/s1

InChI Key

WBVCUTBXBMPSBQ-UQLNNEGESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Fatty amide
Fatty acyl
Fatty acid
Unsaturated fatty acid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
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	0.00079 g/L	ALOGPS
logP	5.69	ALOGPS
logP	4.69	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.94 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	162.79 m³·mol⁻¹	ChemAxon
Polarizability	67.01 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	Proteobacteria	2	Human feces; Human sputum; Human urine; Human supragingival plaque; Human ; Human saliva; Human mucosa; Human subgingival plaque	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

C00014889

Chemspider ID

9723225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11548446

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 Pseudotrienic acid A (MMDBc0002522)

MOL for #<Metabolite:0x00007fecacdb2f40>

3D MOL for #<Metabolite:0x00007fecacdb2f40>

3D SDF for #<Metabolite:0x00007fecacdb2f40>

3D-SDF for #<Metabolite:0x00007fecacdb2f40>

PDB for #<Metabolite:0x00007fecacdb2f40>

3D PDB for #<Metabolite:0x00007fecacdb2f40>

SMILES for #<Metabolite:0x00007fecacdb2f40>

INCHI for #<Metabolite:0x00007fecacdb2f40>

Structure for #<Metabolite:0x00007fecacdb2f40>

3D Structure for #<Metabolite:0x00007fecacdb2f40>