MiMeDB: Showing metabocard for Tundrenone (MMDBc0020066)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:02:18 UTC

Update Date

2022-08-31 06:46:23 UTC

Metabolite ID

MMDBc0020066

Metabolite Identification

Common Name

Tundrenone

Description

Tundrenone belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Tundrenone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112022D          

 34 35  0  0  1  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8538    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2663   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9963    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
  9  8  2  0  0  0  0
 12  2  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  2  0  0  0  0
 17 24  1  6  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 21 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  1  0  0  0
 33 19  1  0  0  0  0
 21 34  1  6  0  0  0
M  END


  Mrv1652305152112022D          

 34 35  0  0  1  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8538    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2663   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9963    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
  9  8  2  0  0  0  0
 12  2  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  2  0  0  0  0
 17 24  1  6  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 21 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  1  0  0  0
 33 19  1  0  0  0  0
 21 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020066

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C(=C)COC(=O)C(=C)O[C@]1([H])[C@]2([H])CC(=O)C(O)=C2C=C[C@@]1([H])O)C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-4-5-6-7-16(23)19(26)12(2)11-29-22(28)13(3)30-21-15-10-18(25)20(27)14(15)8-9-17(21)24/h8-9,15,17,19,21,24,26-27H,2-7,10-11H2,1H3/t15-,17-,19?,21-/m1/s1

> <INCHI_KEY>
QEUHGZGGGPRQOJ-BKXHWDAOSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.458

> <EXACT_MASS>
420.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.84602844578838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-methylidene-4-oxononyl 2-{[(6R,7R,7aR)-3,6-dihydroxy-2-oxo-2,6,7,7a-tetrahydro-1H-inden-7-yl]oxy}prop-2-enoate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.661468960333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.591285112011203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.733472284649224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3364485798611865

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
110.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-methylidene-4-oxononyl 2-{[(3aR,4R,5R)-1,5-dihydroxy-2-oxo-3,3a,4,5-tetrahydroinden-4-yl]oxy}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.662   0.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.194   0.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.820   2.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.675   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      35.964  -0.691   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      37.326   2.370   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      28.007   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.674   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      30.675   2.310   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      33.342   3.850   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      32.008   6.160   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      22.673   3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      30.675   3.850   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   16                                                       
CONECT    8    9   14                                                       
CONECT    9    8   17                                                       
CONECT   10   15   18                                                       
CONECT   11   12   29                                                       
CONECT   12    2   11   19                                                  
CONECT   13    3   22   30                                                  
CONECT   14    8   15   20                                                  
CONECT   15   10   14   21   31                                             
CONECT   16    7   19   23                                                  
CONECT   17    9   21   24   32                                             
CONECT   18   10   20   25                                                  
CONECT   19   12   16   26   33                                             
CONECT   20   14   18   27                                                  
CONECT   21   15   17   30   34                                             
CONECT   22   13   28   29                                                  
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   22                                                            
CONECT   29   11   22                                                       
CONECT   30   13   21                                                       
CONECT   31   15                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₂₈O₈

Average Mass

420.458

Monoisotopic Mass

420.178417862

IUPAC Name

3-hydroxy-2-methylidene-4-oxononyl 2-{[(6R,7R,7aR)-3,6-dihydroxy-2-oxo-2,6,7,7a-tetrahydro-1H-inden-7-yl]oxy}prop-2-enoate

Traditional Name

3-hydroxy-2-methylidene-4-oxononyl 2-{[(3aR,4R,5R)-1,5-dihydroxy-2-oxo-3,3a,4,5-tetrahydroinden-4-yl]oxy}prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C(O)(C(=C)COC(=O)C(=C)O[C@]1([H])[C@]2([H])CC(=O)C(O)=C2C=C[C@@]1([H])O)C(=O)CCCCC

InChI Identifier

InChI=1S/C22H28O8/c1-4-5-6-7-16(23)19(26)12(2)11-29-22(28)13(3)30-21-15-10-18(25)20(27)14(15)8-9-17(21)24/h8-9,15,17,19,21,24,26-27H,2-7,10-11H2,1H3/t15-,17-,19?,21-/m1/s1

InChI Key

QEUHGZGGGPRQOJ-BKXHWDAOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Monosaccharide
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.66	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	110.4 m³·mol⁻¹	ChemAxon
Polarizability	43.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Not Available

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
Bacteria	Proteobacteria	1		Metabolic reconstruction

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

78442792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588659

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Tundrenone (MMDBc0020066)

MOL for #<Metabolite:0x00005634c2b117d0>

3D MOL for #<Metabolite:0x00005634c2b117d0>

3D SDF for #<Metabolite:0x00005634c2b117d0>

3D-SDF for #<Metabolite:0x00005634c2b117d0>

PDB for #<Metabolite:0x00005634c2b117d0>

3D PDB for #<Metabolite:0x00005634c2b117d0>

SMILES for #<Metabolite:0x00005634c2b117d0>

INCHI for #<Metabolite:0x00005634c2b117d0>

Structure for #<Metabolite:0x00005634c2b117d0>

3D Structure for #<Metabolite:0x00005634c2b117d0>