MiMeDB: Showing metabocard for 1-O-Hexadecyl-2-palmitoyl-sn-glycerol (MMDBc0047893)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:54 UTC

Update Date

2022-09-01 02:00:40 UTC

Metabolite ID

MMDBc0047893

Metabolite Identification

Common Name

1-O-Hexadecyl-2-palmitoyl-sn-glycerol

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001311619292D          

 36 35  0  0  0  0            999 V2000
   -6.0044    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    2.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1478    1.0839    0.0000 C   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
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 19  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1572001311619292D          

 36 35  0  0  0  0            999 V2000
   -6.0044    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    2.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1478    1.0839    0.0000 C   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
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 19  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047893

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCO[O](O)C(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H65O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(34)32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-31H2,1-2H3

> <INCHI_KEY>
PQXWULRVRNRYSY-UHFFFAOYSA-N

> <FORMULA>
C32H65O4

> <MOLECULAR_WEIGHT>
513.868

> <EXACT_MASS>
513.488285573

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.60672772410456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyloxy hydroxy hexadecanoate

> <ALOGPS_LOGP>
10.33

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.120000000000005

> <JCHEM_REFRACTIVITY>
166.6178

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyloxy hydroxy hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-16         0                                  
HETATM    1  C   UNK     0     -11.208   4.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.874   5.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.541   4.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.207   5.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.873   4.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.540   5.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.206   4.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.872   5.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.539   4.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.795   5.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.128   4.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.462   5.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.796   4.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.542   5.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.129   5.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.463   4.333   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.463   2.793   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.797   5.103   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.129   2.023   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.797   2.023   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.796   1.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.462   2.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.128   1.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.795   2.023   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.539   1.253   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.872   2.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.206   1.253   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.540   2.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.873   1.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.207   2.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.541   1.253   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.874   2.023   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.208   1.253   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.542   2.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.876   1.253   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.209   2.023   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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   15                                                       
CONECT   14    1                                                            
CONECT   15   13   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16   20   19                                                  
CONECT   18   16                                                            
CONECT   19   17   21                                                       
CONECT   20   17                                                            
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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₆₅O₄

Average Mass

513.868

Monoisotopic Mass

513.488285573

IUPAC Name

hexadecyloxy hydroxy hexadecanoate

Traditional Name

hexadecyloxy hydroxy hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCO[O](O)C(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H65O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(34)32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-31H2,1-2H3

InChI Key

PQXWULRVRNRYSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic hydroperoxides

Sub Class

Not Available

Direct Parent

Organic hydroperoxides

Alternative Parents

Substituents

Carboperoxoic acid
Hydroperoxide
Peroxol
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
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
Water Solubility	1.4e-05 g/L	ALOGPS
logP	10.33	ALOGPS
logS	-7.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.12 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	166.62 m³·mol⁻¹	ChemAxon
Polarizability	69.61 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lnj-2139500000-7ef85b26f4c6f106dd44	2016-09-22	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	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1-O-Hexadecyl-2-palmitoyl-sn-glycerol (MMDBc0047893)

MOL for #<Metabolite:0x00007fece8bbb610>

3D MOL for #<Metabolite:0x00007fece8bbb610>

3D SDF for #<Metabolite:0x00007fece8bbb610>

3D-SDF for #<Metabolite:0x00007fece8bbb610>

PDB for #<Metabolite:0x00007fece8bbb610>

3D PDB for #<Metabolite:0x00007fece8bbb610>

SMILES for #<Metabolite:0x00007fece8bbb610>

INCHI for #<Metabolite:0x00007fece8bbb610>

Structure for #<Metabolite:0x00007fece8bbb610>

3D Structure for #<Metabolite:0x00007fece8bbb610>