MiMeDB: Showing metabocard for Clavorubin (MMDBc0017106)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:33:51 UTC

Update Date

2025-10-07 16:06:38 UTC

Metabolite ID

MMDBc0017106

Metabolite Identification

Common Name

Clavorubin

Description

Clavorubin is a secondary metabolite belonging to the class of polyketides. There is limited literature available on this compound, and further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161522442D          

 24 26  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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
    2.8579   -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
    6.4302   -1.2375    0.0000 O   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    3.5724   -3.7125    0.0000 O   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
    2.1434   -3.7125    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017106

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C(O)=C1C(O)=O)C(=O)C1=C(O)C=C(O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)10-6(17)3-7(18)13(20)11(10)12(5)19/h2-3,17-18,20-21H,1H3,(H,23,24)

> <INCHI_KEY>
REDGYIBZSZFWKD-UHFFFAOYSA-N

> <FORMULA>
C16H10O8

> <MOLECULAR_WEIGHT>
330.248

> <EXACT_MASS>
330.037567282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.579958303538746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
4.475449085333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.558752840364464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2138643915384515

> <JCHEM_PKA_STRONGEST_BASIC>
-5.282161197569418

> <JCHEM_POLAR_SURFACE_AREA>
152.36

> <JCHEM_REFRACTIVITY>
81.372

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    4   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    2   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Synonyms

Not Available

Molecular Formula

C₁₆H₁₀O₈

Average Mass

330.248

Monoisotopic Mass

330.037567282

IUPAC Name

1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1C(O)=O)C(=O)C1=C(O)C=C(O)C(O)=C1C2=O

InChI Identifier

InChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)10-6(17)3-7(18)13(20)11(10)12(5)19/h2-3,17-18,20-21H,1H3,(H,23,24)

InChI Key

REDGYIBZSZFWKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.55 g/L	ALOGPS
logP	2.06	ALOGPS
logP	4.48	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.37 m³·mol⁻¹	ChemAxon
Polarizability	30.58 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_9) - 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)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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 (void)	2025-10-23	31.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	27.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	406.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	806.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	658.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	292.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2530.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	81.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	545.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	238.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	123.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	169.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	98.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	323.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	598.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	148.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	484.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1636.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	897.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Clavorubin_TMS_1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	2472.14
Gas Chromatography	Clavorubin_TMS_2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2855.42
Gas Chromatography	Clavorubin_TMS_3	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	2687.18
Gas Chromatography	Clavorubin_TMS_4	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	2217.01
Gas Chromatography	Clavorubin_TMS_5	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	2030.43
Gas Chromatography	Clavorubin_TMS_6	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2382.29
Gas Chromatography	Clavorubin_TMS_7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	2271.89
Gas Chromatography	Clavorubin_TMS_8	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	2407.77
Gas Chromatography	Clavorubin_TMS_9	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	2115.03
Gas Chromatography	Clavorubin_TMS_10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2241.54
Gas Chromatography	Clavorubin_TMS_11	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2632.77
Gas Chromatography	Clavorubin_TMS_12	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2766.61
Gas Chromatography	Clavorubin_TMS_13	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	1929.35
Gas Chromatography	Clavorubin_TMS_14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	2493.35
Gas Chromatography	Clavorubin_TMS_15	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	3010.13
Gas Chromatography	Clavorubin_TMS_16	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3193.41
Gas Chromatography	Clavorubin_TMS_17	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1201.82
Gas Chromatography	Clavorubin_TMS_18	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2147.65
Gas Chromatography	Clavorubin_TMS_19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	1814.82
Gas Chromatography	Clavorubin_TMS_20	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	2273.46
Gas Chromatography	Clavorubin_TMS_21	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	1081.91
Gas Chromatography	Clavorubin_TMS_22	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1411.42
Gas Chromatography	Clavorubin_TMS_23	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1227.42
Gas Chromatography	Clavorubin_TMS_24	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1756.75
Gas Chromatography	Clavorubin_TMS_25	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard non polar	2025-10-23	2651.9
Gas Chromatography	Clavorubin_TMS_26	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1724.37
Gas Chromatography	Clavorubin_TMS_27	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1793.41
Gas Chromatography	Clavorubin_TMS_28	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3090.57
Gas Chromatography	Clavorubin_TMS_29	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard non polar	2025-10-23	238.002
Gas Chromatography	Clavorubin_TMS_30	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1430.12
Gas Chromatography	Clavorubin_TMS_31	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2035.66
Gas Chromatography	Clavorubin_TMS_1	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	2954.24
Gas Chromatography	Clavorubin_TMS_2	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1367.4
Gas Chromatography	Clavorubin_TMS_3	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	2117.13
Gas Chromatography	Clavorubin_TMS_4	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	1794.1
Gas Chromatography	Clavorubin_TMS_5	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	1604.62
Gas Chromatography	Clavorubin_TMS_6	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2071.06
Gas Chromatography	Clavorubin_TMS_7	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	2357.51
Gas Chromatography	Clavorubin_TMS_8	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	1971.21
Gas Chromatography	Clavorubin_TMS_9	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	1505.89
Gas Chromatography	Clavorubin_TMS_10	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1467.52
Gas Chromatography	Clavorubin_TMS_11	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1743.71
Gas Chromatography	Clavorubin_TMS_12	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2668.46
Gas Chromatography	Clavorubin_TMS_13	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	1886.84
Gas Chromatography	Clavorubin_TMS_14	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	2649.91
Gas Chromatography	Clavorubin_TMS_15	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	2631.25
Gas Chromatography	Clavorubin_TMS_16	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1418.86
Gas Chromatography	Clavorubin_TMS_17	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2939.78
Gas Chromatography	Clavorubin_TMS_18	CC1=CC2=C(C(=O)C3=C(O)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2283.52
Gas Chromatography	Clavorubin_TMS_19	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	1311.71
Gas Chromatography	Clavorubin_TMS_20	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	2676.28
Gas Chromatography	Clavorubin_TMS_21	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	3176.87
Gas Chromatography	Clavorubin_TMS_22	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1938.27
Gas Chromatography	Clavorubin_TMS_23	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2229.67
Gas Chromatography	Clavorubin_TMS_24	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1868.67
Gas Chromatography	Clavorubin_TMS_25	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O	standard polar	2025-10-23	1294.78
Gas Chromatography	Clavorubin_TMS_26	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1896.51
Gas Chromatography	Clavorubin_TMS_27	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1794.94
Gas Chromatography	Clavorubin_TMS_28	CC1=CC2=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2823.28
Gas Chromatography	Clavorubin_TMS_29	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O	standard polar	2025-10-23	2333.7
Gas Chromatography	Clavorubin_TMS_30	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2393.87
Gas Chromatography	Clavorubin_TMS_31	CC1=CC2=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2378.38

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	1	Human feces	Metabolic reconstruction

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

5315956

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Clavorubin (MMDBc0017106)

MOL for #<Metabolite:0x00007f8b078cb858>

3D MOL for #<Metabolite:0x00007f8b078cb858>

3D SDF for #<Metabolite:0x00007f8b078cb858>

3D-SDF for #<Metabolite:0x00007f8b078cb858>

PDB for #<Metabolite:0x00007f8b078cb858>

3D PDB for #<Metabolite:0x00007f8b078cb858>

SMILES for #<Metabolite:0x00007f8b078cb858>

INCHI for #<Metabolite:0x00007f8b078cb858>

Structure for #<Metabolite:0x00007f8b078cb858>

3D Structure for #<Metabolite:0x00007f8b078cb858>