Mol:Baicalin
From Metabolomics.JP
ACD/Labs11090716283D 32 35 0 0 1 0 0 0 0 0 1 V2000 17.2240 -12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2240 -13.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0721 -11.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0721 -14.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9203 -12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9203 -13.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5277 -12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5277 -13.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3758 -11.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3758 -14.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7685 -14.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0721 -15.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3758 -15.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6795 -11.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6795 -10.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8314 -12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8314 -9.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9832 -11.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9832 -10.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7686 -11.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6168 -12.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6169 -13.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -11.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -12.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4653 -14.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3136 -13.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4650 -10.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1616 -11.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1618 -14.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4653 -15.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6172 -16.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3134 -16.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 4 12 1 0 0 0 0 10 13 2 0 0 0 0 15 14 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 19 18 2 0 0 0 0 7 14 1 0 0 0 0 20 5 1 0 0 0 0 21 20 1 6 0 0 0 11 6 1 0 0 0 0 23 21 1 0 0 0 0 22 21 1 0 0 0 0 24 23 1 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 26 25 1 0 0 0 0 23 27 1 1 0 0 0 24 28 1 6 0 0 0 26 29 1 1 0 0 0 31 30 2 0 0 0 0 32 30 1 0 0 0 0 25 30 1 6 0 0 0 S SKP 5 ID Baicalin FORMULA C21H18O11 EXACTMASS 446.084911418 AVERAGEMASS 446.36102 SMILES OC(=O)C(O1)C(O)C(O)C(O)C1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2 M END