MiMeDB: Showing metabocard for Pseudotrienic acid B (MMDBc0010815)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:53:04 UTC

Update Date

2022-08-31 06:32:19 UTC

Metabolite ID

MMDBc0010815

Metabolite Identification

Common Name

Pseudotrienic acid B

Description

PSEUDOTRIENIC ACID B, also known as pseudotrienate b, 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 B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104532D          

 49 48  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    4.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    5.4434    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  1  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30 21  1  4  0  0  0
 30 29  2  0  0  0  0
 31 22  1  4  0  0  0
 31 27  2  0  0  0  0
 32 25  1  0  0  0  0
 26 33  1  6  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 13  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 24 47  1  6  0  0  0
 48 25  1  0  0  0  0
 26 49  1  1  0  0  0
M  END


  Mrv1652305152104532D          

 49 48  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    4.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    5.4434    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  1  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30 21  1  4  0  0  0
 30 29  2  0  0  0  0
 31 22  1  4  0  0  0
 31 27  2  0  0  0  0
 32 25  1  0  0  0  0
 26 33  1  6  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 13  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 24 47  1  6  0  0  0
 48 25  1  0  0  0  0
 26 49  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010815

> <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)CCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N2O6/c1-4-5-6-9-12-15-25(32)19-17-23(2)18-20-27(34)31-22-26(33)24(3)29(37)30-21-14-11-8-7-10-13-16-28(35)36/h7-8,10-11,13,16-19,24-26,32-33H,4-6,9,12,14-15,20-22H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)/b10-7+,11-8+,16-13+,19-17+,23-18+/t24-,25?,26-/m0/s1

> <INCHI_KEY>
KUBFEPFJIGSSKC-DXIDGMHMSA-N

> <FORMULA>
C29H46N2O6

> <MOLECULAR_WEIGHT>
518.695

> <EXACT_MASS>
518.335587209

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.679998792872965

> <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-methyltetradeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
3.8010069647798774

> <ALOGPS_LOGS>
-5.56

> <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>
153.58500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methyltetradeca-3,5-dien-1-ylidene]amino}-1,3-dihydroxy-2-methylbutylidene]amino}nona-2,4,6-trienoic 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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.602   7.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.937   9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.604   8.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.271   8.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.270   9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.605   9.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.936   8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.938   8.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.603   9.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.934   8.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.602   8.621   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.268   9.391   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.600   6.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.272   9.391   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.935   9.391   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      28.269   8.621   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      22.934   7.081   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      24.268  10.931   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.267   7.081   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      41.606   8.621   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      40.272  10.931   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      26.935  10.931   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      34.937  10.931   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      33.604   7.081   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      36.271   7.081   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      32.270  10.931   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      37.605  10.931   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      38.938   7.081   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      17.599   2.461   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      20.267   2.461   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      16.266   6.311   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      24.268   7.851   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.932   5.541   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      25.602  10.161   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10   38                                                  
CONECT    8    7   11   39                                                  
CONECT    9    6   12                                                       
CONECT   10    7   13   40                                                  
CONECT   11    8   14   41                                                  
CONECT   12    9   15                                                       
CONECT   13   10   16   42                                                  
CONECT   14   11   21                                                       
CONECT   15   12   25                                                       
CONECT   16   13   28   43                                                  
CONECT   17   19   23   44                                                  
CONECT   18   20   23   45                                                  
CONECT   19   17   25   46                                                  
CONECT   20   18   27                                                       
CONECT   21   14   30                                                       
CONECT   22   26   31                                                       
CONECT   23    2   17   18                                                  
CONECT   24    3   26   29   47                                             
CONECT   25   15   19   32   48                                             
CONECT   26   22   24   33   49                                             
CONECT   27   20   31   34                                                  
CONECT   28   16   35   36                                                  
CONECT   29   24   30   37                                                  
CONECT   30   21   29                                                       
CONECT   31   22   27                                                       
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

Synonyms

Value	Source
PSEUDOTRIENate b	Generator

Molecular Formula

C₂₉H₄₆N₂O₆

Average Mass

518.695

Monoisotopic Mass

518.335587209

IUPAC Name

(2E,4E,6E)-9-{[(2S,3R)-4-{[(3E,5E)-1,7-dihydroxy-4-methyltetradeca-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-methyltetradeca-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)CCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C29H46N2O6/c1-4-5-6-9-12-15-25(32)19-17-23(2)18-20-27(34)31-22-26(33)24(3)29(37)30-21-14-11-8-7-10-13-16-28(35)36/h7-8,10-11,13,16-19,24-26,32-33H,4-6,9,12,14-15,20-22H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)/b10-7+,11-8+,16-13+,19-17+,23-18+/t24-,25?,26-/m0/s1

InChI Key

KUBFEPFJIGSSKC-DXIDGMHMSA-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	0.0014 g/L	ALOGPS
logP	5.02	ALOGPS
logP	3.8	ChemAxon
logS	-5.6	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	20	ChemAxon
Refractivity	153.58 m³·mol⁻¹	ChemAxon
Polarizability	62.68 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

Not Available

Chemspider ID

9693997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11519209

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 B (MMDBc0010815)

MOL for #<Metabolite:0x0000559d0508a168>

3D MOL for #<Metabolite:0x0000559d0508a168>

3D SDF for #<Metabolite:0x0000559d0508a168>

3D-SDF for #<Metabolite:0x0000559d0508a168>

PDB for #<Metabolite:0x0000559d0508a168>

3D PDB for #<Metabolite:0x0000559d0508a168>

SMILES for #<Metabolite:0x0000559d0508a168>

INCHI for #<Metabolite:0x0000559d0508a168>

Structure for #<Metabolite:0x0000559d0508a168>

3D Structure for #<Metabolite:0x0000559d0508a168>