Showing metabocard for Pseudotrienic acid A (MMDBc0002522)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:51:50 UTC
Update Date2022-08-31 06:19:29 UTC
Metabolite IDMMDBc0002522
Metabolite Identification
Common NamePseudotrienic acid A
DescriptionPSEUDOTRIENIC 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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb70bcf1a8>


  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
Download

3D MOL for #<Metabolite:0x00007fdb70bcf1a8>

Download
3D SDF for #<Metabolite:0x00007fdb70bcf1a8>

  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

$$$$

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3D-SDF for #<Metabolite:0x00007fdb70bcf1a8>
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PDB for #<Metabolite:0x00007fdb70bcf1a8>
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

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3D PDB for #<Metabolite:0x00007fdb70bcf1a8>
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SMILES for #<Metabolite:0x00007fdb70bcf1a8>
[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
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INCHI for #<Metabolite:0x00007fdb70bcf1a8>
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
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Synonyms
ValueSource
PSEUDOTRIENate aGenerator
Molecular FormulaC31H50N2O6
Average Mass546.749
Monoisotopic Mass546.366887338
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 NumberNot 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 KeyWBVCUTBXBMPSBQ-UQLNNEGESA-N