MiMeDB: Showing metabocard for (-)-(7R,10S)-10-hydroxysydowic acid (MMDBc0007098)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:24:17 UTC

Update Date

2022-08-31 06:26:44 UTC

Metabolite ID

MMDBc0007098

Metabolite Identification

Common Name

(-)-(7R,10S)-10-hydroxysydowic acid

Description

(-)-(7R,10S)-10-hydroxysydowic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review a significant number of articles have been published on (-)-(7R,10S)-10-hydroxysydowic acid.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652305152102242D          

 21 22  0  0  1  0            999 V2000
    1.4630    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    1.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    0.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5643   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  6  0  0  0
 15  7  1  0  0  0  0
 15 10  1  1  0  0  0
 16 11  1  0  0  0  0
 12 17  1  6  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007098

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)CC[C@@](C)(OC1(C)C)C1=C(O)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-14(2)12(17)6-7-15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19)/t12-,15+/m0/s1

> <INCHI_KEY>
NJYYNDIOQUHINB-SWLSCSKDSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.750959082159625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]benzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.0159980946666676

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.076009957258709

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8307567907130333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23436302988417

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
73.7311

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]benzoic 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       2.731   4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.591   3.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.237  -0.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.054  -3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.054  -2.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.214   1.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204  -0.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.387  -3.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.721  -4.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.721  -1.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.387  -2.124   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.741   2.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.721  -5.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.258   2.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.721   0.186   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.053  -1.354   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.751   3.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.054  -6.744   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.387  -6.744   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.247   1.633   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0       2.268   3.992   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7   12                                                       
CONECT    7    6   15                                                       
CONECT    8    9   11                                                       
CONECT    9    4    8   13                                                  
CONECT   10    5   11   15                                                  
CONECT   11    8   10   16                                                  
CONECT   12    6   14   17   21                                             
CONECT   13    9   18   19                                                  
CONECT   14    1    2   12   20                                             
CONECT   15    3    7   10   20                                             
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   13                                                            
CONECT   20   14   15                                                       
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

Synonyms

Value	Source
(-)-(7R,10S)-10-Hydroxysydowate	Generator

Molecular Formula

C₁₅H₂₀O₅

Average Mass

280.32

Monoisotopic Mass

280.131073744

IUPAC Name

3-hydroxy-4-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]benzoic acid

Traditional Name

3-hydroxy-4-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC[C@@](C)(OC1(C)C)C1=C(O)C=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H20O5/c1-14(2)12(17)6-7-15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19)/t12-,15+/m0/s1

InChI Key

NJYYNDIOQUHINB-SWLSCSKDSA-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_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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 (-)-(7R,10S)-10-hydroxysydowic acid (MMDBc0007098)

MOL for #<Metabolite:0x00007fd5c392f108>

3D MOL for #<Metabolite:0x00007fd5c392f108>

3D SDF for #<Metabolite:0x00007fd5c392f108>

3D-SDF for #<Metabolite:0x00007fd5c392f108>

PDB for #<Metabolite:0x00007fd5c392f108>

3D PDB for #<Metabolite:0x00007fd5c392f108>

SMILES for #<Metabolite:0x00007fd5c392f108>

INCHI for #<Metabolite:0x00007fd5c392f108>

Structure for #<Metabolite:0x00007fd5c392f108>

3D Structure for #<Metabolite:0x00007fd5c392f108>