Mallotinic Acid
[CAS# 66369-82-2]

Identification

• Name: Mallotinic Acid
• Synonyms: 2-[(2S,3R,4S,5S,6S)-2-[5-(6-Carboxy-2,3,4-Trihydroxy-Phenoxy)-2-(6-Formyl-2,3,4-Trihydroxy-Phenyl)-4-Hydroxy-Benzoyl]Oxy-6-Formyl-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]-3,4,5-Trihydroxy-Benzoic Acid; 2-[(2S,3R,4S,5S,6S)-2-[[5-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-2-(6-Formyl-2,3,4-Trihydroxyphenyl)-4-Hydroxyphenyl]-Oxomethoxy]-6-Formyl-3,4,5-Trihydroxy-2-Tetrahydropyranyl]-3,4,5-Trihydroxybenzoic Acid; 2-[(2S,3R,4S,5S,6S)-2-[5-(6-Carboxy-2,3,4-Trihydroxy-Phenoxy)-4-Hydroxy-2-(2,3,4-Trihydroxy-6-Methanoyl-Phenyl)Phenyl]Carbonyloxy-3,4,5-Trihydroxy-6-Methanoyl-Oxan-2-Yl]-3,4,5-Trihydroxy-Benzoic Acid
• Molecular Formula: C₃₄H₂₆O₂₃
• Molecular Weight: 802.57
• CAS Registry Number: 66369-82-2
• SMILES: [C@@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C=O)(OC(=O)C2=CC(=C(O)C=C2C3=C(O)C(=C(O)C=C3C=O)O)OC4=C(C=C(O)C(=C4O)O)C(=O)O)C5=C(O)C(=C(O)C=C5C(=O)O)O
• InChI: 1S/C34H26O23/c35-6-8-1-14(38)21(41)25(45)19(8)9-2-13(37)17(55-29-12(32(52)53)4-16(40)23(43)27(29)47)5-10(9)33(54)57-34(30(49)28(48)24(44)18(7-36)56-34)20-11(31(50)51)3-15(39)22(42)26(20)46/h1-7,18,24,28,30,37-49H,(H,50,51)(H,52,53)/t18-,24-,28+,30-,34+/m1/s1
• InChIKey: VKWURQVMXXDUDC-LBKKVMGCSA-N

Properties

• Density: 2.183g/cm³ (Cal.)
• Boiling point: 1187.171°C at 760 mmHg (Cal.)
• Flash point: 372.232°C (Cal.)