Anemone blue anthocyanin 2

Structural Information

Molecular Formula

C₆₀H₆₃O₃₇

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)CC(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O

InChI

InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1

InChIKey

RXADHNKAOTUHDK-ORUAOTANSA-O

Compound name

(2S,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 16129642