MiMeDB: Showing metabocard for atrochrysone (MMDBc0054351)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:08:21 UTC

Update Date

2025-10-07 16:08:28 UTC

Metabolite ID

MMDBc0054351

Metabolite Identification

Common Name

atrochrysone

Description

atrochrysone is a polyketide, specifically a member of the (pre-)anthraquinone chemical class, widely recognized for its role as a biosynthetic precursor in various natural compounds. Its chemical structure is characterized by a tricyclic framework, which is synthesized through the action of polyketide synthases (PKS). The biosynthetic pathway involves the methylation of atrochrysone to form its 6-O-methyl ether, torosachrysone, by the O-methyltransferase CoOMT1, followed by regioselective homocoupling to phlegmacin, catalyzed by the enzyme CoUPO1 (PMID:38963262 ). Additionally, the enzyme CoPKS1 predominantly produces atrochrysone carboxylic acid, while CoPKS4 exhibits both hepta- and octaketide synthase activities (PMID:36507600 ). This compound has been identified in fungi, particularly in mushrooms of the genus Cortinarius, which are known to produce atrochrysone-derived pigments (PMID:35218274 ). Furthermore, the efficient heterologous production of atrochrysone carboxylic acid-related polyketides has been achieved in Aspergillus oryzae, utilizing enhanced malonyl-CoA supply (PMID:31776294 ). Overall, atrochrysone plays a crucial role in the complex biosynthetic pathways leading to diverse bioactive compounds.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171515132D          

 20 22  0  0  0  0            999 V2000
    0.6165   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 19  2  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054351

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(O)CC(=O)C2=C(C1)C=C1C=C(O)C=C(O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3

> <INCHI_KEY>
FELQSDLZFDTZJN-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.672887040241434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,8,9-tetrahydroxy-3-methyl-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.0596710613333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.797774891320138

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.811855434871992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931917446202073

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
72.87329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.151  -4.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.141  -6.067   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   20                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

Synonyms

Not Available

Molecular Formula

C₁₅H₁₄O₅

Average Mass

274.272

Monoisotopic Mass

274.084123551

IUPAC Name

3,6,8,9-tetrahydroxy-3-methyl-1,2,3,4-tetrahydroanthracen-1-one

Traditional Name

3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one

CAS Registry Number

Not Available

SMILES

CC1(O)CC(=O)C2=C(C1)C=C1C=C(O)C=C(O)C1=C2O

InChI Identifier

InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3

InChI Key

FELQSDLZFDTZJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
2-naphthol
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.06	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.87 m³·mol⁻¹	ChemAxon
Polarizability	27.67 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_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	116.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	25.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	375.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	645.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	616.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	275.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2085.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	102.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	400.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	252.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	200.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	160.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	122.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	160.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	542.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	167.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	417.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1548.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	840.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	atrochrysone_TMS_1	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O)C1	standard non polar	2025-10-24	2033.51
Gas Chromatography	atrochrysone_TMS_2	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O)C1	standard non polar	2025-10-24	2400.69
Gas Chromatography	atrochrysone_TMS_3	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O)C1	standard non polar	2025-10-24	1512.68
Gas Chromatography	atrochrysone_TMS_4	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2249.62
Gas Chromatography	atrochrysone_TMS_5	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O)C1	standard non polar	2025-10-24	2014.51
Gas Chromatography	atrochrysone_TMS_6	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O)C1	standard non polar	2025-10-24	1519.55
Gas Chromatography	atrochrysone_TMS_7	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2025.44
Gas Chromatography	atrochrysone_TMS_8	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O)C1	standard non polar	2025-10-24	2131.51
Gas Chromatography	atrochrysone_TMS_9	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2279.44
Gas Chromatography	atrochrysone_TMS_10	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2114.01
Gas Chromatography	atrochrysone_TMS_11	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O)C1	standard non polar	2025-10-24	2429.32
Gas Chromatography	atrochrysone_TMS_12	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2031.75
Gas Chromatography	atrochrysone_TMS_13	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	1844.02
Gas Chromatography	atrochrysone_TMS_14	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2596.99
Gas Chromatography	atrochrysone_TMS_15	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard non polar	2025-10-24	2270.03
Gas Chromatography	atrochrysone_TMS_1	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O)C1	standard polar	2025-10-24	1977.52
Gas Chromatography	atrochrysone_TMS_2	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O)C1	standard polar	2025-10-24	1574.25
Gas Chromatography	atrochrysone_TMS_3	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O)C1	standard polar	2025-10-24	2045.9
Gas Chromatography	atrochrysone_TMS_4	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	2681.95
Gas Chromatography	atrochrysone_TMS_5	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O)C1	standard polar	2025-10-24	2449.48
Gas Chromatography	atrochrysone_TMS_6	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O)C1	standard polar	2025-10-24	2222.63
Gas Chromatography	atrochrysone_TMS_7	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	1561.32
Gas Chromatography	atrochrysone_TMS_8	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O)C1	standard polar	2025-10-24	3408.46
Gas Chromatography	atrochrysone_TMS_9	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	1791.15
Gas Chromatography	atrochrysone_TMS_10	CC1(O)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	1581.32
Gas Chromatography	atrochrysone_TMS_11	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O)C1	standard polar	2025-10-24	2673.65
Gas Chromatography	atrochrysone_TMS_12	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	2027.51
Gas Chromatography	atrochrysone_TMS_13	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	2098.0
Gas Chromatography	atrochrysone_TMS_14	CC1(O)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	2352.38
Gas Chromatography	atrochrysone_TMS_15	CC1(O[Si](C)(C)C)CC(=O)C2=C(C=C3C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2O[Si](C)(C)C)C1	standard polar	2025-10-24	1487.19

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Eukaryota/Fungi	Ascomycota	10

Exposure Sources

Other Exposures

Source Type	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14412216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for atrochrysone (MMDBc0054351)

MOL for #<Metabolite:0x00007f9a69434aa8>

3D MOL for #<Metabolite:0x00007f9a69434aa8>

3D SDF for #<Metabolite:0x00007f9a69434aa8>

3D-SDF for #<Metabolite:0x00007f9a69434aa8>

PDB for #<Metabolite:0x00007f9a69434aa8>

3D PDB for #<Metabolite:0x00007f9a69434aa8>

SMILES for #<Metabolite:0x00007f9a69434aa8>

INCHI for #<Metabolite:0x00007f9a69434aa8>

Structure for #<Metabolite:0x00007f9a69434aa8>

3D Structure for #<Metabolite:0x00007f9a69434aa8>