Mol:Saikosaponin B2
From Metabolomics.JP
ACD/Labs11200717032D 59 65 0 0 1 0 0 0 0 0 1 V2000 21.4063 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4063 -10.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2544 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2544 -11.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1026 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1026 -10.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 -10.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5581 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5581 -11.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8619 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8619 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5582 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1656 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1656 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0137 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0137 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3175 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3175 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1656 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0138 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4694 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4694 -8.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6213 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6213 -6.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4694 -4.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7731 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7731 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2287 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2287 -6.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0768 -4.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5324 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5324 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3805 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3805 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6843 -7.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5324 -9.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3806 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4063 -12.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2545 -12.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5581 -12.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8619 -10.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9996 -8.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1656 -6.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3175 -8.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6213 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7731 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7731 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2287 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3805 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6842 -4.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0768 -7.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8619 -6.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6103 -8.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7964 -9.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 7 12 1 0 0 0 0 14 13 2 0 0 0 0 9 7 1 0 0 0 0 9 14 1 0 0 0 0 18 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 17 15 1 0 0 0 0 17 22 1 0 0 0 0 24 23 1 0 0 0 0 15 20 1 0 0 0 0 16 15 1 0 0 0 0 27 25 1 0 0 0 0 19 27 1 6 0 0 0 20 23 1 0 0 0 0 20 19 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 25 1 0 0 0 0 34 32 1 0 0 0 0 28 34 1 1 0 0 0 29 28 1 0 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 32 1 0 0 0 0 36 39 1 6 0 0 0 38 36 1 0 0 0 0 41 40 1 0 0 0 0 38 41 1 1 0 0 0 2 42 1 6 0 0 0 42 43 1 0 0 0 0 10 44 1 1 0 0 0 7 45 1 1 0 0 0 12 46 1 6 0 0 0 17 47 1 6 0 0 0 15 48 1 1 0 0 0 20 49 1 6 0 0 0 25 50 1 6 0 0 0 30 51 1 6 0 0 0 31 52 1 1 0 0 0 32 53 1 6 0 0 0 37 54 1 6 0 0 0 35 55 1 1 0 0 0 29 56 1 1 0 0 0 11 57 1 1 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 S SKP 5 ID Saikosaponin B2 FORMULA C42H68O13 EXACTMASS 780.465992262 AVERAGEMASS 780.98152 SMILES C(C(O)1)C(C)(C3(C)7)C(C=CC3(C(C6)(C)C(CC7)(C(CO)(C(C6)OC([H])(C(O)4)OC(C)C(C(OC([H])(C5O)OC(CO)C(C5O)O)4)O)C)[H])[H])=C(C2)C1(CCC2(C)C)CO M END
