NP-MRD: Showing NP-Card for (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol (NP0049457)

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Record Information

Version

2.0

Created at

2022-03-17 21:12:51 UTC

Updated at

2022-03-17 21:12:51 UTC

NP-MRD ID

NP0049457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol

Description

(R)-3-Hydroxyoctanoic acid, also known as (R)-3-OH-caprylic acid or (3R)-3-hydroxy-octanoate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain (R)-3-Hydroxyoctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (R)-3-Hydroxyoctanoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, (R)-3-hydroxyoctanoic acid participates in a number of enzymatic reactions. In particular, (R)-3-hydroxyoctanoic acid can be biosynthesized from 3-oxooctanoic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, (R)-3-hydroxyoctanoic acid can be converted into trans-2-octenoic acid; which is mediated by the enzyme fatty acid synthase. Dyhydrase domain. In humans, (R)-3-hydroxyoctanoic acid is involved in fatty acid biosynthesis. Outside of the human body, (R)-3-Hydroxyoctanoic acid has been detected, but not quantified in, fruits and milk and milk products. This could make (R)-3-hydroxyoctanoic acid a potential biomarker for the consumption of these foods. (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol was first documented in 2007 (PMID: 17206818). The (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields (PMID: 20400568).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311162D          

 31 35  0  0  0  0            999 V2000
    7.6529    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26  6  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END


  Mrv0541 05061311162D          

 31 35  0  0  0  0            999 V2000
    7.6529    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26  6  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CC(O)C2C34CC=C5CC(O)CCC5(C)C3(CCC12C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+

> <INCHI_KEY>
HXIUWYSJPGHECU-BQYQJAHWSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.6472

> <EXACT_MASS>
428.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.975910451508675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.769789902666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204171227178907

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.82567110268354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.396702597537618

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
127.16749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.285   1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.815   0.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.654   3.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.760   2.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.180   3.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.706   0.231   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.548   3.893   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   12   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   26                                                       
CONECT   12    9   27                                                       
CONECT   13   14   25                                                       
CONECT   14   13   28                                                       
CONECT   15   20   21                                                       
CONECT   16   22   23                                                       
CONECT   17    1    2   18                                                  
CONECT   18    3    7   17                                                  
CONECT   19    4    8   22                                                  
CONECT   20    9   15   26                                                  
CONECT   21   10   15   29                                                  
CONECT   22   16   19   25                                                  
CONECT   23   16   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25    5   13   22   24                                             
CONECT   26    6   11   20   28                                             
CONECT   27   12   24   28   31                                             
CONECT   28   14   26   27   31                                             
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
(3R)-3-Hydroxy-octanoic acid	ChEBI
(R)-3-Hydroxycaprylic acid	ChEBI
(R)-3-OH Octanoic acid	ChEBI
(R)-3-OH-Caprylic acid	ChEBI
(R)-beta-Hydroxycaprylic acid	ChEBI
(R)-beta-Hydroxyoctanoic acid	ChEBI
(R)-beta-OH-Caprylic acid	ChEBI
(R)-beta-OH-Octanoic acid	ChEBI
(3R)-3-Hydroxy-octanoate	Generator
(R)-3-Hydroxycaprylate	Generator
(R)-3-OH Octanoate	Generator
(R)-3-OH-Caprylate	Generator
(R)-b-Hydroxycaprylate	Generator
(R)-b-Hydroxycaprylic acid	Generator
(R)-beta-Hydroxycaprylate	Generator
(R)-Β-hydroxycaprylate	Generator
(R)-Β-hydroxycaprylic acid	Generator
(R)-b-Hydroxyoctanoate	Generator
(R)-b-Hydroxyoctanoic acid	Generator
(R)-beta-Hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoate	Generator
(R)-Β-hydroxyoctanoic acid	Generator
(R)-b-OH-Caprylate	Generator
(R)-b-OH-Caprylic acid	Generator
(R)-beta-OH-Caprylate	Generator
(R)-Β-OH-caprylate	Generator
(R)-Β-OH-caprylic acid	Generator
(R)-b-OH-Octanoate	Generator
(R)-b-OH-Octanoic acid	Generator
(R)-beta-OH-Octanoate	Generator
(R)-Β-OH-octanoate	Generator
(R)-Β-OH-octanoic acid	Generator
(R)-3-Hydroxyoctanoate	Generator
(3b,8X,9X,15X,24X)-8,9-Epoxyergosta-5,22-diene-3,15-diol	Generator
(3Β,8X,9X,15X,24X)-8,9-epoxyergosta-5,22-diene-3,15-diol	Generator

Chemical Formula

C₂₈H₄₄O₃

Average Mass

428.6472 Da

Monoisotopic Mass

428.32905 Da

IUPAC Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol

Traditional Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol

CAS Registry Number

133587-90-3

SMILES

CC(C)C(C)\C=C\C(C)C1CC(O)C2C34CC=C5CC(O)CCC5(C)C3(CCC12C)O4

InChI Identifier

InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+

InChI Key

HXIUWYSJPGHECU-BQYQJAHWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hydroxyoctanoic acid (CHEBI:37099 )
(3R)-3-hydroxy fatty acid (CHEBI:37099 )
Hydroxy fatty acids (LMFA01050314 )

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	5.26	ALOGPS
logP	4.77	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.17 m³·mol⁻¹	ChemAxon
Polarizability	51.98 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

HMDB0010722

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010907

KNApSAcK ID

Not Available

Chemspider ID

4472286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312861

PDB ID

Not Available

ChEBI ID

37099

Good Scents ID

Not Available

References

General References

Ruth K, Grubelnik A, Hartmann R, Egli T, Zinn M, Ren Q: Efficient production of (R)-3-hydroxycarboxylic acids by biotechnological conversion of polyhydroxyalkanoates and their purification. Biomacromolecules. 2007 Jan;8(1):279-86. doi: 10.1021/bm060585a. [PubMed:17206818 ]
Gangoiti J, Santos M, Llama MJ, Serra JL: Production of chiral (R)-3-hydroxyoctanoic acid monomers, catalyzed by Pseudomonas fluorescens GK13 poly(3-hydroxyoctanoic acid) depolymerase. Appl Environ Microbiol. 2010 Jun;76(11):3554-60. doi: 10.1128/AEM.00337-10. Epub 2010 Apr 16. [PubMed:20400568 ]

Showing NP-Card for (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol (NP0049457)

MOL for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

3D MOL for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

3D SDF for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

3D-SDF for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

PDB for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

3D PDB for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

SMILES for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

INCHI for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

Structure for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)

3D Structure for NP0049457 ((3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol)