Mol:PR100348
From Metabolomics.JP
ACD/Labs08070914192D 33 36 0 0 1 0 0 0 0 0 2 V2000 20.2142 -6.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9901 -6.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9901 -7.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7074 -6.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7074 -8.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4177 -6.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7074 -5.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4177 -7.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7074 -8.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1349 -6.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1349 -8.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9936 -9.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5073 -5.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2280 -4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7901 -4.6539 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 19.5039 -5.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9418 -5.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2280 -3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0694 -5.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7832 -6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6625 -4.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 -3.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0659 -5.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3521 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6659 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3763 -5.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3521 -6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6384 -5.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3797 -3.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0935 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6384 -5.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3556 -7.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9211 -4.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 1 0 0 0 8 11 1 6 0 0 0 9 12 1 0 0 0 0 6 8 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 1 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 28 31 1 0 0 0 0 M CHG 1 15 1 S SKP 7 CAS_RN 68795-37-9 NAME peonidin-3-o-beta-d-glucopyranoside ID PR100348 FORMULA C22H23O11 EXACTMASS 463.124036578 AVERAGEMASS 463.41142 SMILES COc(c(O)4)cc(cc4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(CO)3)cc(c(O)2)c(cc(O)c2)1 M END