Isosalvianolic acid B
HIT212687470
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HIT ID: HIT212687470
Cas No: 930573-88-9
分子式: C36H30O16
分子量: 718.62
常用名: Isosalvianolic acid B
氢键受体数 (HBA): 14
氢键供体数 (HBD): 9
LogP: 4.987508
IUPAC: 2-{[(2E)-3-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl)prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
IUPAC: 2-{[(2E)-3-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl)prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES: OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2OC(C(C(=O)OC(Cc3ccc(O)c(O)c3)C(O)=O)c12)c1ccc(O)c(O)c1
SMILES: OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2OC(C(C(=O)OC(Cc3ccc(O)c(O)c3)C(O)=O)c12)c1ccc(O)c(O)c1
InChI key: SNKFFCBZYFGCQN-BJMVGYQFSA-N
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