Mol:PR100690
From Metabolomics.JP
ACD/Labs04270909402D 42 47 0 0 1 0 0 0 0 0 1 V2000 6.1333 -6.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -7.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 -8.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -7.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -6.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 -6.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6283 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -6.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -5.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -4.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6283 -5.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9588 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9588 -5.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -4.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -10.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -11.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6312 -11.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 -11.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 -10.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6312 -9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -9.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -10.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9588 -9.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9588 -8.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -8.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -8.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7915 -10.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -9.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -8.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7915 -8.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -4.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -3.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7915 -6.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7915 -7.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4568 -10.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6312 -12.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 -11.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 -9.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -8.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -8.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 26 1 0 0 0 0 27 13 1 1 0 0 0 12 33 1 6 0 0 0 16 34 1 0 0 0 0 14 35 1 0 0 0 0 32 36 1 0 0 0 0 30 37 1 0 0 0 0 19 38 1 0 0 0 0 18 39 1 0 0 0 0 3 40 1 0 0 0 0 2 41 1 0 0 0 0 28 42 1 6 0 0 0 S SKP 7 CAS_RN 29106-49-8 NAME Procyanidin B2 ID PR100690 FORMULA C30H26O12 EXACTMASS 578.1424262959999 AVERAGEMASS 578.5202400000001 SMILES c(O)(c1)c(cc(C(C(O)2)Oc(c3C(c65)C(O)C(Oc5cc(O)cc6O)c(c4)cc(c(O)c4)O)c(c(cc(O)3)O)C2)c1)O M END