MiMeDB: Showing metabocard for (-)-(R)-cyclo-hydroxysydonic acid (MMDBc0004996)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:45:50 UTC

Update Date

2022-08-31 06:23:16 UTC

Metabolite ID

MMDBc0004996

Metabolite Identification

Common Name

(-)-(R)-cyclo-hydroxysydonic acid

Description

(-)-(R)-cyclo-hydroxysydonic acid belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Based on a literature review a significant number of articles have been published on (-)-(R)-cyclo-hydroxysydonic acid.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652305152100452D          

 20 21  0  0  1  0            999 V2000
   -1.7925    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  1  0  0  0
 15  8  1  6  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004996

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(O)CCC[C@@]1(C)OOC2=C1C=CC(=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-14(2,18)7-4-8-15(3)11-6-5-10(13(16)17)9-12(11)19-20-15/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,17)/t15-/m1/s1

> <INCHI_KEY>
VPUMRTLIHAHBNQ-OAHLLOKOSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.231578347017937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(4-hydroxy-4-methylpentyl)-3-methyl-3H-1,2-benzodioxole-6-carboxylic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7447721836666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.530704522255398

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7568826404885463

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544111130486923

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
73.4509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(4-hydroxy-4-methylpentyl)-3-methyl-1,2-benzodioxole-6-carboxylic acid

> <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      -3.346   1.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.242   0.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.949   3.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.679   2.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.989   2.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.012   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.782   3.350   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    7    8                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    4   14                                                       
CONECT    8    4   15                                                       
CONECT    9   10   12                                                       
CONECT   10    5    9   13                                                  
CONECT   11    6   12   15                                                  
CONECT   12    9   11   19                                                  
CONECT   13   10   16   17                                                  
CONECT   14    1    2    7   18                                             
CONECT   15    3    8   11   20                                             
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   12   20                                                       
CONECT   20   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

Synonyms

Value	Source
(-)-(R)-Cyclo-hydroxysydonate	Generator

Molecular Formula

C₁₅H₂₀O₅

Average Mass

280.32

Monoisotopic Mass

280.131073744

IUPAC Name

(3R)-3-(4-hydroxy-4-methylpentyl)-3-methyl-3H-1,2-benzodioxole-6-carboxylic acid

Traditional Name

(3R)-3-(4-hydroxy-4-methylpentyl)-3-methyl-1,2-benzodioxole-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC[C@@]1(C)OOC2=C1C=CC(=C2)C(O)=O

InChI Identifier

InChI=1S/C15H20O5/c1-14(2,18)7-4-8-15(3)11-6-5-10(13(16)17)9-12(11)19-20-15/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,17)/t15-/m1/s1

InChI Key

VPUMRTLIHAHBNQ-OAHLLOKOSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for (-)-(R)-cyclo-hydroxysydonic acid (MMDBc0004996)

MOL for #<Metabolite:0x00007fb8088efe00>

3D MOL for #<Metabolite:0x00007fb8088efe00>

3D SDF for #<Metabolite:0x00007fb8088efe00>

3D-SDF for #<Metabolite:0x00007fb8088efe00>

PDB for #<Metabolite:0x00007fb8088efe00>

3D PDB for #<Metabolite:0x00007fb8088efe00>

SMILES for #<Metabolite:0x00007fb8088efe00>

INCHI for #<Metabolite:0x00007fb8088efe00>

Structure for #<Metabolite:0x00007fb8088efe00>

3D Structure for #<Metabolite:0x00007fb8088efe00>