| Common Name |
Safflor Yellow A
| Description |
Safflor Yellow A is found in fats and oils. Safflor Yellow A is a yellow pigment of flower petals of Carthamus tinctorius (safflower) Safflor yellow a belongs to the family of Glycosyl Compounds. These are carbohydrate derivatives in which a sugar group is bonded through its anmoeric carbonA to another group via a C-, S-,N-,O-, or Se- glycosidic bond.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29537 (Safflor Yellow A)
| Synonyms |
Not Available
| Chemical Formlia |
C27H30O15
| Average Molecliar Weight |
594.5181
| Monoisotopic Molecliar Weight |
594.15847029
| IUPAC Name |
5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(9),11-dien-13-one
| Traditional Name |
5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(9),11-dien-13-one
| CAS Registry Number |
85532-77-0
| SMILES |
OCC1OC2C(OC3=C2C(=O)C(C(=O)C=CC2=CC=C(O)C=C2)=C(O)C3(O)C2OC(CO)C(O)C(O)C2O)C(O)C1O
| InChI Identifier |
InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+
| InChI Key |
YKDBQWHZEDSTAI-ZZXKWVIFSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Cinnamic acids and derivatives
| Direct Parent |
Hydroxycinnamic acids and derivatives
| Alternative Parents |
Hexoses
C-glycosyl compounds
Furopyrans
Styrenes
1-hydroxy-2-unsubstituted benzenoids
Pyrans
Oxanes
Vinylogous esters
Vinylogous acids
Tertiary alcohols
Acryloyl compounds
Dihydrofurans
Enones
Furans
Secondary alcohols
Ketones
Polyols
Oxacyclic compounds
Dialkyl ethers
Enols
Organic oxides
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
C-glycosyl compound
Glycosyl compound
Furopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Pyran
Acryloyl-group
Dihydrofuran
Enone
Furan
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Enol
Dialkyl ether
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic 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 Solubility3.46 mg/mLALOGPS
logP-0.83ALOGPS
logP-4ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-0.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area264.13 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity139.01 m3·mol-1ChemAxon
Polarizability57.34 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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 |
FDB000679
| KNApSAcK ID |
C00006246
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29537
| Metagene Link |
HMDB29537
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Danshensu (sodium salt)
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: 21957443
