NP-MRD: Showing NP-Card for (2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid (NP0234696)

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Record Information

Version

2.0

Created at

2022-09-06 16:53:42 UTC

Updated at

2022-09-06 16:53:42 UTC

NP-MRD ID

NP0234696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid

Description

SW-B belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. (2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid is found in Streptomyces flaveus. (2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid was first documented in 2018 (PMID: 31459244). Based on a literature review a small amount of articles have been published on SW-B (PMID: 30496810) (PMID: 33497762) (PMID: 32029781).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.2577    2.3614   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.8036   -0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    0.6806   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    0.1213    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.1290    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -1.4149    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.3105   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -0.3031   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.5479    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.3143   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.0184   -0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7822   -1.2323   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.1794   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.4401   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.5362    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    0.3387    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.2186    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -1.3485    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.6947    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -2.2747    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.3014   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -2.4833   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.4793    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -1.6025    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.2878   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1246   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -1.4344   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.1949   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.2875    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.0737   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.0990    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    1.7473   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    2.4314    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.4084   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    1.1150   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -0.7566    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    0.6836    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.8790    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  5  2  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 15 34  1  0
 15 35  1  0
 14 32  1  0
 14 33  1  0
 13 30  1  0
 13 31  1  0
 11 26  1  6
 12 27  1  0
 12 28  1  0
 12 29  1  0
 10 25  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  4 17  1  0
  2  1  1  0
M  END


  Mrv1652309062218532D          

 15 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)\C=C(/C)\C=C(/C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO/c1-5-6-7-10(2)8-11(3)9-12(4)13(14)15/h8-10H,5-7H2,1-4H3,(H2,14,15)/b11-8+,12-9+

> <INCHI_KEY>
YVWNECBAHBJBSI-HZOWPXDZSA-N

> <FORMULA>
C13H23NO

> <MOLECULAR_WEIGHT>
209.333

> <EXACT_MASS>
209.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.91587249171154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2,4,6-trimethyldeca-2,4-dienimidic acid

> <JCHEM_LOGP>
1.51884642888561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4227968238626927

> <JCHEM_PKA_STRONGEST_BASIC>
13.011345179990483

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
77.634

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2,4,6-trimethyldeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.312  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.646   3.644   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      12.979   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₃NO

Average Mass

209.3330 Da

Monoisotopic Mass

209.17796 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC(C)\C=C(/C)\C=C(/C)C(O)=N

InChI Identifier

InChI=1S/C13H23NO/c1-5-6-7-10(2)8-11(3)9-12(4)13(14)15/h8-10H,5-7H2,1-4H3,(H2,14,15)/b11-8+,12-9+

InChI Key

YVWNECBAHBJBSI-HZOWPXDZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces flaveus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Primary carboxylic acid amides

Alternative Parents

Substituents

Primary carboxylic acid amide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002821

Chemspider ID

8997609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10822308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suzuki T, Ariefta NR, Koseki T, Furuno H, Kwon E, Momma H, Harneti D, Maharani R, Supratman U, Kimura KI, Shiono Y: New polyketides, paralactonic acids A-E produced by Paraconiothyrium sp. SW-B-1, an endophytic fungus associated with a seaweed, Chondrus ocellatus Holmes. Fitoterapia. 2019 Jan;132:75-81. doi: 10.1016/j.fitote.2018.11.017. Epub 2018 Nov 27. [PubMed:30496810 ]
Chanadech S, Ruen-Ngam D, Intaraudom C, Pittayakhajonwut P, Chongruchiroj S, Pratuangdejkul J, Thawai C: Isolation of manumycin-type derivatives and genome characterization of a marine Streptomyces sp. C1-2. Res Microbiol. 2021 Mar;172(2):103812. doi: 10.1016/j.resmic.2021.103812. Epub 2021 Jan 23. [PubMed:33497762 ]
Tateishi K, Nishimura Y, Sakuma M, Yokohari F, Watanabe H: Sensory neurons that respond to sex and aggregation pheromones in the nymphal cockroach. Sci Rep. 2020 Feb 6;10(1):1995. doi: 10.1038/s41598-020-58816-8. [PubMed:32029781 ]
Liu WC, Chung CH, Hong JL: Highly Stretchable, Self-Healable Elastomers from Hydrogen-Bonded Interpolymer Complex (HIPC) and Their Use as Sensitive, Stable Electric Skin. ACS Omega. 2018 Sep 18;3(9):11368-11382. doi: 10.1021/acsomega.8b01456. eCollection 2018 Sep 30. [PubMed:31459244 ]
LOTUS database [Link]

Showing NP-Card for (2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid (NP0234696)

MOL for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

3D MOL for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

3D SDF for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

3D-SDF for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

PDB for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

3D PDB for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

SMILES for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

INCHI for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

Structure for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)

3D Structure for NP0234696 ((2e,4e)-2,4,6-trimethyldeca-2,4-dienimidic acid)