NP-MRD: Showing NP-Card for (6s)-6-tetracosyloxan-2-one (NP0323044)

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Record Information

Version

1.0

Created at

2022-09-12 02:12:31 UTC

Updated at

2022-09-12 02:12:31 UTC

NP-MRD ID

NP0323044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s)-6-tetracosyloxan-2-one

Description

(6S)-6-tetracosyloxan-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (6s)-6-tetracosyloxan-2-one is found in Cerinthe minor. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on (6S)-6-tetracosyloxan-2-one (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156).

Structure

MOL 3D MOL SDF PDB SMILES InChI


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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 25 24  1  1  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  2  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-26-24-27-29(30)31-28/h28H,2-27H2,1H3/t28-/m0/s1

> <INCHI_KEY>
NKVQAXRLYFZVOT-NDEPHWFRSA-N

> <FORMULA>
C29H56O2

> <MOLECULAR_WEIGHT>
436.765

> <EXACT_MASS>
436.428031043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9588018374881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-tetracosyloxan-2-one

> <JCHEM_LOGP>
11.313728020333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514923717076

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
135.0739

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-tetracosyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      48.012 -32.340   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      46.679 -30.030   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                                                       
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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₆O₂

Average Mass

436.7650 Da

Monoisotopic Mass

436.42803 Da

IUPAC Name

(6S)-6-tetracosyloxan-2-one

Traditional Name

(6S)-6-tetracosyloxan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1

InChI Identifier

InChI=1S/C29H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-26-24-27-29(30)31-28/h28H,2-27H2,1H3/t28-/m0/s1

InChI Key

NKVQAXRLYFZVOT-NDEPHWFRSA-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
Cerinthe minor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	11.31	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	135.07 m³·mol⁻¹	ChemAxon
Polarizability	60.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163045072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
LOTUS database [Link]

Showing NP-Card for (6s)-6-tetracosyloxan-2-one (NP0323044)

MOL for NP0323044 ((6s)-6-tetracosyloxan-2-one)

3D MOL for NP0323044 ((6s)-6-tetracosyloxan-2-one)

3D SDF for NP0323044 ((6s)-6-tetracosyloxan-2-one)

3D-SDF for NP0323044 ((6s)-6-tetracosyloxan-2-one)

PDB for NP0323044 ((6s)-6-tetracosyloxan-2-one)

3D PDB for NP0323044 ((6s)-6-tetracosyloxan-2-one)

SMILES for NP0323044 ((6s)-6-tetracosyloxan-2-one)

INCHI for NP0323044 ((6s)-6-tetracosyloxan-2-one)

Structure for NP0323044 ((6s)-6-tetracosyloxan-2-one)

3D Structure for NP0323044 ((6s)-6-tetracosyloxan-2-one)