3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
PubChem CID: 45934444
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| Compound Synonyms | Safflor Yellow A, 85532-77-0, AKOS040760050 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Description | Yellow pigment of flower petals of Carthamus tinctorius (safflower). Safflor Yellow A is found in safflower, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one |
| Nih Violation | True |
| Class | Cinnamic acids and derivatives |
| Xlogp | -3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C27H30O15 |
| Inchi Key | CHYLAEHATFZYSW-ZZXKWVIFSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Safflor yellow A |
| Substituent Name | Hydroxycinnamic acid or derivatives, Glycosyl compound, C-glycosyl compound, Furopyran, Styrene, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Vinylogous ester, Vinylogous acid, Alpha,beta-unsaturated ketone, Tertiary alcohol, Furan, Enone, Dihydrofuran, Acryloyl-group, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Enol, Dialkyl ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one |
| Kingdom | Organic compounds |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | 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/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC5C3OC(C(C5O)O)CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all