NP-MRD: Showing NP-Card for N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine (NP0086979)

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Record Information

Version

2.0

Created at

2022-05-11 16:36:20 UTC

Updated at

2022-05-11 16:36:20 UTC

NP-MRD ID

NP0086979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine

Description

Bromide, also known as bromide ion, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. However, only a limited number of brominated organic compounds have been regulated. Bromide is an extremely strong acidic compound (based on its pKa). Physiologically, bromine exists as an ion in the body. This compound is adsorbed into the human body through the respiratory tract, skin (occupational exposure) and alimentary tract (general population). Bromide exists in all living organisms, ranging from bacteria to humans. Bromide is a potentially toxic compound. N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine was first documented in 2004 (PMID: 15169965). Bromine is mainly used in the manufacture of dyes, inks, flame retardants, pharmaceuticals and chemical warfare agents (PMID: 15119938) (PMID: 17316744).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02231219322D          

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M  END

     RDKit          3D

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M  END

  Mrv0541 02231219322D          

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    8.2780  -10.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -8.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -10.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   -8.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585   -9.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -9.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9690   -7.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4093   -5.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665  -10.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760   -6.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923  -11.3989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181  -12.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7738  -11.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108  -11.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  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
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  0  0  0  0
 21 19  1  0  0  0  0
 15 20  1  0  0  0  0
 22 21  1  0  0  0  0
 17 15  1  0  0  0  0
 17 22  1  0  0  0  0
 23 19  1  0  0  0  0
 20 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 14 26  1  6  0  0  0
  9 27  1  1  0  0  0
 19 28  1  1  0  0  0
 10 29  1  1  0  0  0
 15 30  1  1  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
 23 33  1  6  0  0  0
  2 23  1  0  0  0  0
  5 34  2  0  0  0  0
 16 35  1  6  0  0  0
 36  8  2  0  0  0  0
 37  8  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
GLYPHOJMMLQNJQ-GYPHWSFCSA-N

> <FORMULA>
C26H43NO8S

> <MOLECULAR_WEIGHT>
529.687

> <EXACT_MASS>
529.270938047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20790428414321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
1.4429577511447726

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.773295261897417

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0508441956141938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.465221558828384

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
132.0691

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      23.437 -11.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.775 -12.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.114 -11.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.453 -12.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.770 -11.877   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      30.109 -12.638   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.448 -11.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.786 -12.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.553 -17.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.553 -18.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.219 -16.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.219 -19.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885 -17.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.885 -18.571   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.220 -17.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.220 -18.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.886 -16.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.886 -19.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.554 -14.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.554 -16.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.220 -13.951   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.887 -14.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.758 -13.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.080 -14.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.063 -16.267   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.452 -19.420   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.550 -15.504   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.544 -13.051   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      19.524 -20.150   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      22.239 -15.557   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      20.829 -17.723   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      23.544 -17.827   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      26.075 -13.286   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      28.764 -10.650   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      23.831 -19.446   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      34.115 -11.860   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      32.796 -14.178   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      23.879 -21.278   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      23.927 -23.110   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.711 -21.230   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.047 -21.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   36   37                                                  
CONECT    9   11   17   10   27                                             
CONECT   10   12   18    9   29                                             
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13   26                                                  
CONECT   15   16   20   17   30                                             
CONECT   16   15   18   35                                                  
CONECT   17    9   15   22   31                                             
CONECT   18   16   10                                                       
CONECT   19   21   23   20   28                                             
CONECT   20   15   19   25   32                                             
CONECT   21   19   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19   24   33    2                                             
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
CONECT   26   14                                                            
CONECT   27    9                                                            
CONECT   28   19                                                            
CONECT   29   10                                                            
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34    5                                                            
CONECT   35   16   38                                                       
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
BR(-)	ChEBI
BROMIDE ion	ChEBI
Bromine anion	ChEBI
Bromine ion	HMDB
N-(3alpha-Hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine	ChEBI
N-(3a-Hydroxy-7a-sulfooxy-5b-cholan-24-oyl)glycine	Generator
N-(3a-Hydroxy-7a-sulphooxy-5b-cholan-24-oyl)glycine	Generator
N-(3alpha-Hydroxy-7alpha-sulphooxy-5beta-cholan-24-oyl)glycine	Generator
N-(3α-hydroxy-7α-sulfooxy-5β-cholan-24-oyl)glycine	Generator
N-(3α-hydroxy-7α-sulphooxy-5β-cholan-24-oyl)glycine	Generator
N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulphooxy)cholan-24-yl]-glycine	Generator, HMDB
Glycochenodeoxycholate 7-sulfate	HMDB, Generator
Glycochenodeoxycholate 7-sulphate	HMDB, Generator
Glycochenodeoxycholic acid 7-sulfate	HMDB
Glycochenodeoxycholic acid 7-sulphate	HMDB
Glycochenodeoxycholyl 7-sulfate	HMDB
Glycochenodeoxycholyl 7-sulphate	HMDB
Glycochenodeoxycholic acid 7-sulfuric acid	Generator, HMDB
Glycochenodeoxycholic acid 7-sulphuric acid	Generator, HMDB

Chemical Formula

C₂₆H₄₃NO₈S

Average Mass

529.6870 Da

Monoisotopic Mass

529.27094 Da

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

InChI Key

GLYPHOJMMLQNJQ-GYPHWSFCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

halide anion (CHEBI:15858 )
monoatomic bromine (CHEBI:15858 )
an anion (BR- )

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	0.01	ALOGPS
logP	1.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002500

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023017

KNApSAcK ID

Not Available

Chemspider ID

254

KEGG Compound ID

C01324

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bromide

METLIN ID

Not Available

PubChem Compound

259

PDB ID

Not Available

ChEBI ID

15858

Good Scents ID

Not Available

References

General References

Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8. doi: 10.1177/153537020422900604. [PubMed:15169965 ]
Pavelka S: Metabolism of bromide and its interference with the metabolism of iodine. Physiol Res. 2004;53 Suppl 1:S81-90. [PubMed:15119938 ]
Kim HS, Yamada H, Tsuno H: The removal of estrogenic activity and control of brominated by-products during ozonation of secondary effluents. Water Res. 2007 Apr;41(7):1441-6. doi: 10.1016/j.watres.2006.12.042. Epub 2007 Feb 20. [PubMed:17316744 ]

Showing NP-Card for N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine (NP0086979)

MOL for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

3D MOL for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

3D SDF for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

3D-SDF for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

PDB for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

3D PDB for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

SMILES for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

INCHI for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

Structure for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)

3D Structure for NP0086979 (N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine)