Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:15:21 UTC |
---|
Update Date | 2022-03-07 02:54:27 UTC |
---|
HMDB ID | HMDB0035297 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Heliocide H1 |
---|
Description | Heliocide H1 belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Heliocide H1 has been detected, but not quantified in, cottonseeds (Gossypium) and fats and oils. This could make heliocide H1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliocide H1. |
---|
Structure | CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H30O5 |
---|
Average Molecular Weight | 410.5027 |
---|
Monoisotopic Molecular Weight | 410.20932407 |
---|
IUPAC Name | 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde |
---|
Traditional Name | 2,3-dihydroxy-4-isopropyl-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde |
---|
CAS Registry Number | 65024-84-2 |
---|
SMILES | CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O |
---|
InChI Identifier | InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 |
---|
InChI Key | FMJIKKXSIVRJGO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Anthracenes |
---|
Sub Class | Anthraquinones |
---|
Direct Parent | Hydroxyanthraquinones |
---|
Alternative Parents | |
---|
Substituents | - Hydroxyanthraquinone
- Cadinane sesquiterpenoid
- Sesquiterpenoid
- Tetralin
- Quinone
- Aryl alkyl ketone
- Aryl ketone
- Aryl-aldehyde
- Vinylogous acid
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aldehyde
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Heliocide H1,1TMS,isomer #1 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O[Si](C)(C)C)C(O)=C3C(C)C | 3214.6 | Semi standard non polar | 33892256 | Heliocide H1,1TMS,isomer #2 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O)C(O[Si](C)(C)C)=C3C(C)C | 3169.4 | Semi standard non polar | 33892256 | Heliocide H1,2TMS,isomer #1 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(C)C | 3166.0 | Semi standard non polar | 33892256 | Heliocide H1,1TBDMS,isomer #1 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C(C)C | 3430.6 | Semi standard non polar | 33892256 | Heliocide H1,1TBDMS,isomer #2 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C(C)C | 3374.9 | Semi standard non polar | 33892256 | Heliocide H1,2TBDMS,isomer #1 | CC(C)=CCC1C(C)=CCC2(C)C(=O)C3=C(C(=O)C12)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(C)C | 3577.1 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Heliocide H1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-3129000000-59406d8c730ce869282a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heliocide H1 GC-MS (2 TMS) - 70eV, Positive | splash10-000l-4010290000-cc444f43e68ce441181d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heliocide H1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 10V, Positive-QTOF | splash10-03di-0109700000-f71c274f83aeb917f267 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 20V, Positive-QTOF | splash10-0a4i-1397100000-9ca47bd72905a523f569 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 40V, Positive-QTOF | splash10-0ue9-9405000000-d50eff1015ce118f9b70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 10V, Negative-QTOF | splash10-0a4i-0001900000-5e6b98ad30a9308646ed | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 20V, Negative-QTOF | splash10-0a4i-0115900000-c0eecaf14420d8152d9b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 40V, Negative-QTOF | splash10-052f-7259000000-6ae49763cbf1eeee55b4 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 10V, Positive-QTOF | splash10-08fr-0009800000-e83a4cb3a00e69140475 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 20V, Positive-QTOF | splash10-02tc-0129200000-2f84e86246616c62895d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 40V, Positive-QTOF | splash10-0knc-7659000000-0b98c33674337f233607 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 10V, Negative-QTOF | splash10-0a4i-0000900000-db39b11405f8785914dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 20V, Negative-QTOF | splash10-0a4i-0005900000-c33194a6832bfbd0f81e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heliocide H1 40V, Negative-QTOF | splash10-0a6r-2029200000-e505756f52ff51c0a57c | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|