NP-MRD: Showing NP-Card for (17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one (NP0194303)

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Record Information

Version

2.0

Created at

2022-09-04 11:56:11 UTC

Updated at

2022-09-04 11:56:11 UTC

NP-MRD ID

NP0194303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one

Description

Pellynol H belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one was first documented in 2022 (PMID: 35411689). Based on a literature review very few articles have been published on Pellynol H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213562D          

 37 36  0  0  0  0            999 V2000
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  1  2  3  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042213562D          

 37 36  0  0  0  0            999 V2000
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   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC#CC#CC(O)CCCCCCCCCC(=O)\C=C\CCCCCCCCCC\C=C\C(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O4/c1-2-31(35)25-19-14-10-7-5-3-4-6-8-11-15-20-26-32(36)27-21-16-12-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19-20,25-26,31,33-35,37H,3-17,21-22,27-28,30H2/b25-19+,26-20+

> <INCHI_KEY>
JXHXFCGFEFSRNI-FQHZWJPGSA-N

> <FORMULA>
C33H50O4

> <MOLECULAR_WEIGHT>
510.759

> <EXACT_MASS>
510.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.9314548485745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17E,29E)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one

> <JCHEM_LOGP>
8.366948690333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.04673690238528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.606570923963428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.084903376572991

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
158.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(17E,29E)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.123  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.789  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.455  -7.438   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.455  -8.978   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.122  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.788  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.454  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.120  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.787  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.453  -7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.881  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.214  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.548  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.882  -7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.549  -7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.550  -5.128   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.887  -5.128   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.220  -7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.554  -8.208   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.888  -8.978   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.222  -9.748   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.555 -10.518   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      32.889  -9.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₄

Average Mass

510.7590 Da

Monoisotopic Mass

510.37091 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC#CC#CC(O)CCCCCCCCCC(=O)\C=C\CCCCCCCCCC\C=C\C(O)C#C

InChI Identifier

InChI=1S/C33H50O4/c1-2-31(35)25-19-14-10-7-5-3-4-6-8-11-15-20-26-32(36)27-21-16-12-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19-20,25-26,31,33-35,37H,3-17,21-22,27-28,30H2/b25-19+,26-20+

InChI Key

JXHXFCGFEFSRNI-FQHZWJPGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Acetylide
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
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

C00049509

Chemspider ID

8967144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10791832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu XL, Ding YF, Wang SP, Liu L, Wang J, Yang F: New Bioactive Polyacetylenes from the Marine Sponge Petrosia sp. Chem Biodivers. 2022 Jun;19(6):e202200159. doi: 10.1002/cbdv.202200159. Epub 2022 May 2. [PubMed:35411689 ]
LOTUS database [Link]

Showing NP-Card for (17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one (NP0194303)

MOL for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

3D MOL for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

3D SDF for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

3D-SDF for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

PDB for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

3D PDB for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

SMILES for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

INCHI for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

Structure for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)

3D Structure for NP0194303 ((17e,29e)-1,6,31-trihydroxytritriaconta-17,29-dien-2,4,32-triyn-16-one)