Record Information |
---|
Version | 4.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:30:50 UTC |
---|
Update Date | 2020-02-26 21:43:48 UTC |
---|
HMDB ID | HMDB0029508 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Laccaic acid D |
---|
Description | Laccaic acid D, also known as flavokermesate or laccaate D, 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. Laccaic acid D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Laccaic acid D has been detected, but not quantified in, green vegetables. This could make laccaic acid D a potential biomarker for the consumption of these foods. |
---|
Structure | |
---|
Synonyms | Value | Source |
---|
9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid | ChEBI | Flavokermesic acid | ChEBI | Xanthokermesic acid | ChEBI | 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylate | Generator | Flavokermesate | Generator | Xanthokermesate | Generator | Laccaate D | Generator | 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9ci | HMDB |
|
---|
Chemical Formula | C16H10O7 |
---|
Average Molecular Weight | 314.2464 |
---|
Monoisotopic Molecular Weight | 314.042652674 |
---|
IUPAC Name | 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid |
---|
Traditional Name | 3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid |
---|
CAS Registry Number | 18499-84-8 |
---|
SMILES | CC1=C(C(O)=O)C(O)=CC2=C1C(=O)C1=C(C=C(O)C=C1O)C2=O |
---|
InChI Identifier | InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23) |
---|
InChI Key | DDTNCHWMNZLWKO-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
- 2-naphthalenecarboxylic acid or derivatives
- Salicylic acid or derivatives
- Hydroxybenzoic acid
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|
| Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ds-0491000000-1358b194a0c9351ccb98 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-05tr-2202190000-65c1b7258bee80c66ba9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0049000000-ffd6441f57a0b87b0922 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0094000000-b793451cac47f1a57676 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2590000000-cdace83113f5c43ec5dd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0069000000-d71f14e1a742275501af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0091000000-c72b244aa19ca6d9de13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-0290000000-fcfd0ee63ab61408da2e | Spectrum |
|
---|