NP-MRD: Showing NP-Card for Pentadecanal (NP0046104)

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Record Information

Version

2.0

Created at

2022-03-17 19:48:27 UTC

Updated at

2022-03-17 19:48:27 UTC

NP-MRD ID

NP0046104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentadecanal

Description

Pentadecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, pentadecanal is considered to be a fatty aldehyde lipid molecule. Pentadecanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentadecanal is a fresh and waxy tasting compound. Outside of the human body, Pentadecanal has been detected, but not quantified in, several different foods, such as evergreen blackberries, cucumbers, cauliflowers, herbs and spices, and citrus. This could make pentadecanal a potential biomarker for the consumption of these foods. Pentadecanal is found in Angelica archangelica, Anthemis aciphylla, Anthemis aciphylla BOISS.var.discoidea BOISS, Averrhoa bilimbi , Chamaemelum nobile , Cinnamomum micranthu, Cinnamomum micranthum, Cistus creticus, Commiphora rostrata, Curcuma mangga , Hamamelis virginiana, Homo sapiens (Exhaled breath), Laurencia dendroidea, Mandragora autumnalis , Mangifera indica, Mikania cordifolia, Mitracarpus hirtus, Nicotiana tabacum, Pelargonium endlicherianum, Persicaria minor, Platycodon grandiflorus, Polygala senega, Polygonum minus, Porophyllum gracile, Porophyllum ruderale , Protium heptaphyllum, Scytosiphon lomentaria, Smenospongia aurea, Taxus baccata and Tipuana tipu. Pentadecanal was first documented in 2012 (PMID: 22136358). A long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1 (PMID: 23513740).

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241215092D          

 16 15  0  0  0  0            999 V2000
   15.9987    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.5243    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
  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
  1 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

> <INCHI_KEY>
XGQJZNCFDLXSIJ-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.273137476732636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecanal

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
5.6533978603333335

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.5572

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      29.864   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.531   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.197   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.863   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.529   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.196   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.862   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.861   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.527   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.194   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.860   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.526   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.193   8.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.864  10.312   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
1-Pentadecanal	ChEBI
N-Pentadecanal	ChEBI

Chemical Formula

C₁₅H₃₀O

Average Mass

226.3981 Da

Monoisotopic Mass

226.22967 Da

IUPAC Name

pentadecanal

Traditional Name

pentadecanal

CAS Registry Number

2765-11-9

SMILES

CCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

InChI Key

XGQJZNCFDLXSIJ-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Angelica archangelica	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Averrhoa bilimbi	Plant	KNApSAcK
Brassica oleracea var. botrytis	FooDB	L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Chamaemelum nobile	Plant	KNApSAcK
Cinnamomum micranthu	Plant	KNApSAcK
Cinnamomum micranthum	Plant	KNApSAcK
Cistus creticus	Plant	KNApSAcK
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Commiphora rostrata	LOTUS Database	35616633
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Curcuma mangga	Plant	KNApSAcK
Hamamelis virginiana	LOTUS Database	35616633
Homo sapiens (Exhaled breath)	Animalia	KNApSAcK
Laurencia dendroidea	LOTUS Database	35616633
Mandragora autumnalis	Plant	KNApSAcK
Mangifera indica	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Mitracarpus hirtus	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Persicaria minor	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Polygonum minus	Plant	KNApSAcK
Porophyllum gracile	Plant	KNApSAcK
Porophyllum ruderale	Plant	KNApSAcK
Protium heptaphyllum	LOTUS Database	35616633
Scytosiphon lomentaria	LOTUS Database	35616633
Smenospongia aurea	LOTUS Database	35616633
Taxus baccata	Plant	KNApSAcK
Tipuana tipu	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:17302 )
2,3-saturated fatty aldehyde (CHEBI:17302 )
Fatty aldehydes (C01948 )
Fatty aldehydes (LMFA06000083 )
a small molecule (CPD-388 )

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	6.67	ALOGPS
logP	5.65	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	71.56 m³·mol⁻¹	ChemAxon
Polarizability	31.27 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

External Links

HMDB ID

HMDB0031078

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17697

PDB ID

Not Available

ChEBI ID

17302

Good Scents ID

Not Available

References

General References

Essien EE, Ogunwande IA, Setzer WN, Ekundayo O: Chemical composition, antimicrobial, and cytotoxicity studies on S. erianthum and S. macranthum essential oils. Pharm Biol. 2012 Apr;50(4):474-80. doi: 10.3109/13880209.2011.614623. Epub 2011 Dec 2. [PubMed:22136358 ]
Ogunwande IA, Avoseh NO, Flamini G, Hassan AS, Ogunmoye AO, Ogunsanwo AO, Yusuf KO, Kelechi AO, Tiamiyu ZA, Tabowei GO: Essential oils from the leaves of six medicinal plants of Nigeria. Nat Prod Commun. 2013 Feb;8(2):243-8. [PubMed:23513740 ]

Showing NP-Card for Pentadecanal (NP0046104)

MOL for NP0046104 (Pentadecanal)

3D MOL for NP0046104 (Pentadecanal)

3D SDF for NP0046104 (Pentadecanal)

3D-SDF for NP0046104 (Pentadecanal)

PDB for NP0046104 (Pentadecanal)

3D PDB for NP0046104 (Pentadecanal)

SMILES for NP0046104 (Pentadecanal)

INCHI for NP0046104 (Pentadecanal)

Structure for NP0046104 (Pentadecanal)

3D Structure for NP0046104 (Pentadecanal)