| Common Name |
Laccaic acid D
| Description |
Laccaic acid D is found in green vegetables. Laccaic acid D is a constituent of rhubarb rhizomes.Laccaic acid D belongs to the family of Anthracenecarboxylic Acids and Derivatives. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29508 (Laccaic acid D)
| Synonyms |
| Value |
Source |
9,10-dihydro-3,6,8-Trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acidChEBI
Flavokermesic acidChEBI
Xanthokermesic acidChEBI
9,10-dihydro-3,6,8-Trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylateGenerator
Laccaate DGenerator
FlavokermesateGenerator
XanthokermesateGenerator
9,10-dihydro-3,6,8-Trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9ciHMDB
| Chemical Formlia |
C16H10O7
| Average Molecliar Weight |
314.2464
| Monoisotopic Molecliar 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 |
This compound belongs to the class of chemical entities known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Anthracenes
| Direct Parent |
Anthracenecarboxylic acids
| Alternative Parents |
Hydroxyanthraquinones
Naphthalenecarboxylic acids
Salicylic acid and derivatives
Aryl ketones
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Polyols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
| 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
| Molecliar Framework |
Aromatic homopolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.25 mg/mLALOGPS
logP2.08ALOGPS
logP3.48ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.39 m3·mol-1ChemAxon
Polarizability29.65 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000643
| KNApSAcK ID |
Not Available
| Chemspider ID |
8058979
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29508
| Metagene Link |
HMDB29508
| METLIN ID |
Not Available
| PubChem Compound |
9883304
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: E4CPG
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 19846549
