NP-MRD: Showing NP-Card for 11-Oxo-androsterone glucuronide (NP0090893)

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Record Information

Version

2.0

Created at

2022-05-11 18:25:17 UTC

Updated at

2022-05-11 18:25:17 UTC

NP-MRD ID

NP0090893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Oxo-androsterone glucuronide

Description

DG(16:0/24:0/0:0), Also known as DAG(16:0/24:0) Or diacylglycerol, belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. DG(16:0/24:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). CDP-ethanolamine and DG(16:0/24:0/0:0) Can be converted into cytidine monophosphate and PE(16:0/24:0); Which is mediated by the enzyme choline/ethanolaminephosphotransferase. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the DG(16:0/24:0/0:0) Under the catalysis of DG(16:0/24:0/0:0) Acyltransferase. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the lignoceric acid moiety is derived from groundnut oil. DG(16:0/24:0/0:0) Is also a substrate of DG(16:0/24:0/0:0) Kinase. In humans, DG(16:0/24:0/0:0) Is involved in phosphatidylethanolamine biosynthesis. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. DG(16:0/24:0/0:0) Is a diglyceride, or a DG(16:0/24:0/0:0) (DAG). Synthesis of DG(16:0/24:0/0:0) Begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241200512D          

 34 38  0  0  0  0            999 V2000
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   13.4516   -5.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4420   -7.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02241200512D          

 34 38  0  0  0  0            999 V2000
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 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0090893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(=O)C3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)

> <INCHI_KEY>
QTXWOOLAHRQMGZ-UHFFFAOYSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.5479

> <EXACT_MASS>
480.23593275

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69202123005432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3934728856666678

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618237606746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441884156595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499226550178

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
116.75689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <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  O   UNK     0      30.432 -12.638   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.737  -7.167   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.673  -6.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.765 -12.628   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.444  -9.558   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.783  -8.008   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.110  -9.538   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.092 -14.157   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.767 -11.842   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      34.669 -10.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.404 -10.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.070  -9.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.738  -9.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.657 -11.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.738  -7.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.429 -11.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.046 -12.664   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.242  -9.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.404  -7.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.070  -7.937   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.216 -12.708   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.195  -9.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.681  -8.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.782 -10.202   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.769 -11.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.195  -7.468   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.094  -8.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.738  -6.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.102 -11.863   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.107 -10.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.777  -9.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.434 -11.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.440 -10.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.098 -12.618   0.000  0.00  0.00           C+0
CONECT    1   25   29                                                       
CONECT    2   20                                                            
CONECT    3   26                                                            
CONECT    4   29   32                                                       
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10   12   14   18   23                                             
CONECT   11   12   13   16                                                  
CONECT   12   10   11   20                                                  
CONECT   13   11   15   22                                                  
CONECT   14   10   17   21                                                  
CONECT   15   13   19   26   28                                             
CONECT   16   11   17                                                       
CONECT   17   14   16                                                       
CONECT   18   10   24                                                       
CONECT   19   15   20                                                       
CONECT   20    2   12   19                                                  
CONECT   21   14   25                                                       
CONECT   22   13   27                                                       
CONECT   23   10                                                            
CONECT   24   18   25                                                       
CONECT   25    1   21   24                                                  
CONECT   26    3   15   27                                                  
CONECT   27   22   26                                                       
CONECT   28   15                                                            
CONECT   29    1    4   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31    6   30   33                                                  
CONECT   32    4   33   34                                                  
CONECT   33    7   31   32                                                  
CONECT   34    8    9   32                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
1-Palmitoyl-2-lignoceroyl-sn-glycerol	HMDB
DAG(16:0/24:0)	HMDB
DAG(40:0)	HMDB
DG(16:0/24:0)	HMDB
DG(40:0)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(16:0/24:0)	HMDB
Diacylglycerol(40:0)	HMDB
Diglyceride	HMDB
1-Hexadecanoyl-2-tetracosanoyl-sn-glycerol	HMDB
11-oxo-Etiocholanolone glucuronide	HMDB
11-Oxoandrosterone glucuronide	HMDB
11-Oxoetiocholanolone glucuronide	HMDB
6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₃₆O₉

Average Mass

480.5479 Da

Monoisotopic Mass

480.23593 Da

IUPAC Name

6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CC(=O)C3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O

InChI Identifier

InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)

InChI Key

QTXWOOLAHRQMGZ-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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
logP	1.55	ALOGPS
logP	1.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.76 m³·mol⁻¹	ChemAxon
Polarizability	50.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0007122

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024316

KNApSAcK ID

Not Available

Chemspider ID

24765936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11-Oxo-androsterone glucuronide (NP0090893)

MOL for NP0090893 (11-Oxo-androsterone glucuronide)

3D MOL for NP0090893 (11-Oxo-androsterone glucuronide)

3D SDF for NP0090893 (11-Oxo-androsterone glucuronide)

3D-SDF for NP0090893 (11-Oxo-androsterone glucuronide)

PDB for NP0090893 (11-Oxo-androsterone glucuronide)

3D PDB for NP0090893 (11-Oxo-androsterone glucuronide)

SMILES for NP0090893 (11-Oxo-androsterone glucuronide)

INCHI for NP0090893 (11-Oxo-androsterone glucuronide)

Structure for NP0090893 (11-Oxo-androsterone glucuronide)

3D Structure for NP0090893 (11-Oxo-androsterone glucuronide)