precursor

Showing entry for Emodin

Identification

PhytoHub ID
PHUB002551
Name
Emodin
Systematic Name
1,3,8-Trihydroxy-6-methylanthraquinone
Synonyms
  • 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione
  • 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone
CAS Number
518-82-1
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
InChI Key
RHMXXJGYXNZAPX-UHFFFAOYSA-N
InChI Identifier
 	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
SMILES
 	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.22e-01 g/l
LogS (ALOGPS)
-3.09
LogP (ALOGPS)
2.66
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
94.83000000000001
Refractivity
72.13490000000002
Polarizability
26.568324734109893
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.359786679140307
pKa (strongest acidic)
7.286292674874626
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Anthracenes
Super-class
Benzenoids
Sub-class
Anthraquinones
Direct Parent Name
Hydroxyanthraquinones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Vinylogous acids"]
External Descriptor Annotations
["Anthracenes and phenanthrenes", "Anthraquinone type", "hydroxyanthraquinones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Hydroxyanthraquinone", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-00di-0390000000-e186d58c552ffeba821e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00fr-2920000000-4cb1f49316cc482381222017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0090000000-7b75ac0aede192dc2ee62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0090000000-4df9d81040eb8a48e65c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0090000000-7b8f9b479ca718fde6ee2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0290000000-88fa3da245399884b6bc2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-009e-0960000000-93c437b387d3e1aa7d902017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-014i-0090000000-79e91c5055c98d8e3db02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-004i-0090000000-bdb88728428b2b7baa222017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-004i-0090000000-9da9425656e26f3ca9412017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0090000000-8c9267f9d7e631944de22017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0090000000-c886ca3730f953370e442017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0190000000-41f1d89cf454e5ae75742017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-002b-0940000000-780c17885ad8db4f5a182017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-2e61cf51b55f218dea782017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0ufr-0190000000-6c97fd1b1144abdb9fed2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0umi-0190000000-fc4d25dd0d6b00a0dbc02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-05fr-1490000000-7d7df50c05fdc5d6767a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-05fr-1490000000-6dbcbd8581ffa57010942017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-cd1368af6fd71ad458992015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-2f7fb214594d9dd58ff62015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-106r-2090000000-9b129a417bc060d33cc12015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-48e785e66af8396f43472015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-2524a49c7801045355322015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-2090000000-eb5ce4ed15fb447719262015-04-25View Spectrum

Food Sources

NameGroup
Garden rhubarbVegetables, Other vegetables PublicationsShow
rhubarbVegetables, Other vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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