MiMeDB: Showing metabocard for (-)-(7R,10R)-iso-10-hydroxysydowic acid (MMDBc0017912)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:11:42 UTC

Update Date

2022-08-31 06:43:12 UTC

Metabolite ID

MMDBc0017912

Metabolite Identification

Common Name

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

Description

(-)-(7R,10R)-iso-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,10R)-iso-10-hydroxysydowic acid.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652305152110112D          

 21 22  0  0  1  0            999 V2000
    1.4475   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0380    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4438    0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    3.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    2.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.7053    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
 12 14  1  6  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
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017912

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@](C)(O1)C1=C(O)C=C(C=C1)C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-14(2,19)12-6-7-15(3,20-12)10-5-4-9(13(17)18)8-11(10)16/h4-5,8,12,16,19H,6-7H2,1-3H3,(H,17,18)/t12-,15-/m1/s1

> <INCHI_KEY>
QIBHUHQNTPBVNF-IUODEOHRSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.615252825645314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]benzoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.0159980946666676

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.076147582270357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.830758437127586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942679075840296

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
73.7311

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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       2.702  -4.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.853  -3.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.252   1.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.867   4.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.837   3.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.052  -1.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.528  -0.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.850   2.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.374   4.246   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.313   1.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.819   1.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.512  -1.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.404   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.607  -2.803   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.282   0.812   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.295   0.172   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.928   6.855   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.911   5.070   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.361  -1.898   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.037  -0.093   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0       2.991  -1.317   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   20   21                                             
CONECT   13    9   17   18                                                  
CONECT   14    1    2   12   19                                             
CONECT   15    3    7   10   20                                             
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   12   15                                                       
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

Synonyms

Value	Source
(-)-(7R,10R)-Iso-10-hydroxysydowate	Generator

Molecular Formula

C₁₅H₂₀O₅

Average Mass

280.32

Monoisotopic Mass

280.131073744

IUPAC Name

3-hydroxy-4-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]benzoic acid

Traditional Name

3-hydroxy-4-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@](C)(O1)C1=C(O)C=C(C=C1)C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C15H20O5/c1-14(2,19)12-6-7-15(3,20-12)10-5-4-9(13(17)18)8-11(10)16/h4-5,8,12,16,19H,6-7H2,1-3H3,(H,17,18)/t12-,15-/m1/s1

InChI Key

QIBHUHQNTPBVNF-IUODEOHRSA-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_3) - 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
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 (-)-(7R,10R)-iso-10-hydroxysydowic acid (MMDBc0017912)

MOL for #<Metabolite:0x0000562cb41bee00>

3D MOL for #<Metabolite:0x0000562cb41bee00>

3D SDF for #<Metabolite:0x0000562cb41bee00>

3D-SDF for #<Metabolite:0x0000562cb41bee00>

PDB for #<Metabolite:0x0000562cb41bee00>

3D PDB for #<Metabolite:0x0000562cb41bee00>

SMILES for #<Metabolite:0x0000562cb41bee00>

INCHI for #<Metabolite:0x0000562cb41bee00>

Structure for #<Metabolite:0x0000562cb41bee00>

3D Structure for #<Metabolite:0x0000562cb41bee00>