(2E)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione
PubChem CID: 137185914
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| Compound Synonyms | Carthamin |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 65.0 |
| Description | Red pigment of flower petals of Carthamus tinctorius (safflower) Carthamin is a natural red pigment derived from safflower (Carthamus tinctorius), earlier known as carthamine. It is used as a dye and a food coloring. As a food additive, it is known as Natural Red 26. Carthamin is found in safflower, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione |
| Nih Violation | True |
| Class | Cinnamic acids and derivatives |
| Xlogp | -2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C43H42O22 |
| Inchi Key | WLYGSPLCNKYESI-CAMZRRETSA-N |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | C.I. Natural Red 26, Carthamine, C.I. natural red 26 |
| Compound Name | (2E)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione |
| Kingdom | Organic compounds |
| Exact Mass | 910.217 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 910.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 910.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C(C(=C(C2=O)/C=C/3\C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all