MiMeDB: Showing metabocard for Bromosphaerone (MMDBc0018403)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:36:24 UTC

Update Date

2022-08-31 06:43:46 UTC

Metabolite ID

MMDBc0018403

Metabolite Identification

Common Name

Bromosphaerone

Description

Bromosphaerone belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Based on a literature review very few articles have been published on Bromosphaerone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110362D          

 30 32  0  0  1  0            999 V2000
    1.2079    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    3.7934    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.0789    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  1  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  1  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  6  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  6  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  1  0  0  0
 23 13  2  0  0  0  0
 15 24  1  6  0  0  0
 19 25  1  1  0  0  0
 12 26  1  6  0  0  0
 14 27  1  6  0  0  0
 15 28  1  1  0  0  0
 16 29  1  1  0  0  0
 17 30  1  6  0  0  0
M  END


  Mrv1652305152110362D          

 30 32  0  0  1  0            999 V2000
    1.2079    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7454    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    3.7934    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.0789    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  1  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  1  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  6  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  6  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  1  0  0  0
 23 13  2  0  0  0  0
 15 24  1  6  0  0  0
 19 25  1  1  0  0  0
 12 26  1  6  0  0  0
 14 27  1  6  0  0  0
 15 28  1  1  0  0  0
 16 29  1  1  0  0  0
 17 30  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018403

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@]([H])(Br)[C@@]2(C)CC[C@]3(CBr)[C@@]([H])(C=CC(=O)[C@@]3([H])[C@]2([H])[C@]1(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
JGVFMEFXYFJJSK-KTPFSLFISA-N

> <FORMULA>
C20H30Br2O3

> <MOLECULAR_WEIGHT>
478.265

> <EXACT_MASS>
476.056171

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18856061252067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-(propan-2-yl)-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.7522915459999986

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.974091921708876

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571229366314753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.252227054097836

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.91679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-1-isopropyl-5,8a-dimethyl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one

> <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       2.255   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.955   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.452   0.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565   1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415   5.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.795   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.565   4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.725   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.725   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.185   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.185   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.105   4.414   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0       6.105   7.081   0.000  0.00  0.00          Br+0
HETATM   22 Br   UNK     0      11.495   5.747   0.000  0.00  0.00          Br+0
HETATM   23  O   UNK     0       6.875   0.413   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.495   0.413   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.738   1.220   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.025   4.414   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      12.265   4.414   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.955   0.413   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.645   1.746   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.955   3.080   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   14   15                                                       
CONECT   10   20   21                                                       
CONECT   11    1    2   12                                                  
CONECT   12    5   11   20   26                                             
CONECT   13    6   16   23                                                  
CONECT   14    9   18   22   27                                             
CONECT   15    9   19   24   28                                             
CONECT   16   13   17   20   29                                             
CONECT   17   16   18   19   30                                             
CONECT   18    3    7   14   17                                             
CONECT   19    4   15   17   25                                             
CONECT   20    8   10   12   16                                             
CONECT   21   10                                                            
CONECT   22   14                                                            
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   12                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₃₀Br₂O₃

Average Mass

478.265

Monoisotopic Mass

476.056171

IUPAC Name

(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-(propan-2-yl)-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

Traditional Name

(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-1-isopropyl-5,8a-dimethyl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@]([H])(Br)[C@@]2(C)CC[C@]3(CBr)[C@@]([H])(C=CC(=O)[C@@]3([H])[C@]2([H])[C@]1(C)O)C(C)C

InChI Identifier

InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1

InChI Key

JGVFMEFXYFJJSK-KTPFSLFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
1,2-diol
Secondary alcohol
Ketone
Organic oxygen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alkyl halide
Alkyl bromide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	43.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_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

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human subgingival plaque; Human saliva; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00045704

Chemspider ID

9298766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11123637

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Bromosphaerone (MMDBc0018403)

MOL for #<Metabolite:0x00007f53b8c9eab0>

3D MOL for #<Metabolite:0x00007f53b8c9eab0>

3D SDF for #<Metabolite:0x00007f53b8c9eab0>

3D-SDF for #<Metabolite:0x00007f53b8c9eab0>

PDB for #<Metabolite:0x00007f53b8c9eab0>

3D PDB for #<Metabolite:0x00007f53b8c9eab0>

SMILES for #<Metabolite:0x00007f53b8c9eab0>

INCHI for #<Metabolite:0x00007f53b8c9eab0>

Structure for #<Metabolite:0x00007f53b8c9eab0>

3D Structure for #<Metabolite:0x00007f53b8c9eab0>