MiMeDB: Showing metabocard for (2R)-hydroxyhexadecanal (MMDBc0054833)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:35:54 UTC

Update Date

2022-08-12 20:09:06 UTC

Metabolite ID

MMDBc0054833

Metabolite Identification

Common Name

(2R)-hydroxyhexadecanal

Description

(R)-2-hydroxyhexadecanal belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (R)-2-hydroxyhexadecanal.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221352D          

 19 18  0  0  1  0            999 V2000
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054833

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1

> <INCHI_KEY>
BKBDVQVDRVGXKT-MRXNPFEDSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.43

> <EXACT_MASS>
256.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.157617313842664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxyhexadecanal

> <JCHEM_LOGP>
5.2269006046666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627736338521096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.399023522918875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.65039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxyhexadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.963  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.629  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.295  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.962  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.628  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.294  -8.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.961  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.627  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.293  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.040  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.374  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.042  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.708  -8.566   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.375  -8.566   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.708  -7.026   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       2.708 -10.106   0.000  0.00  0.00           H+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   16                                                       
CONECT   15   16   17                                                       
CONECT   16   14   15   18   19                                             
CONECT   17   15                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

Synonyms

Value	Source
(2R)-Hydroxyhexadecanal	ChEBI

Molecular Formula

C₁₆H₃₂O₂

Average Mass

256.43

Monoisotopic Mass

256.24023027

IUPAC Name

(2R)-2-hydroxyhexadecanal

Traditional Name

(2R)-2-hydroxyhexadecanal

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCCCCC)C=O

InChI Identifier

InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1

InChI Key

BKBDVQVDRVGXKT-MRXNPFEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty aldehyde
Monosaccharide
Alpha-hydroxyaldehyde
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	5.23	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.65 m³·mol⁻¹	ChemAxon
Polarizability	34.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54478543

PDB ID

Not Available

ChEBI ID

138635

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (2R)-hydroxyhexadecanal (MMDBc0054833)

MOL for #<Metabolite:0x00007fdb6d212280>

3D MOL for #<Metabolite:0x00007fdb6d212280>

3D SDF for #<Metabolite:0x00007fdb6d212280>

3D-SDF for #<Metabolite:0x00007fdb6d212280>

PDB for #<Metabolite:0x00007fdb6d212280>

3D PDB for #<Metabolite:0x00007fdb6d212280>

SMILES for #<Metabolite:0x00007fdb6d212280>

INCHI for #<Metabolite:0x00007fdb6d212280>

Structure for #<Metabolite:0x00007fdb6d212280>

3D Structure for #<Metabolite:0x00007fdb6d212280>