Mol:Acutoside E
From Metabolomics.JP
oleanane.cdx
ChemDraw06231013592D
92102 0 0 0 0 0 0 0 0999 V2000
-1.7331 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 2.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4454 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0954 -3.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -3.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2704 -4.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6829 0.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 6.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 6.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 7.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 3.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 4.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 2.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5702 -2.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -2.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2552 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2552 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2357 -6.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -6.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -4.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2552 -3.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0954 -0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 -0.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 5 1 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 10 1 0
5 15 1 1
9 16 1 1
2 17 1 1
11 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 19 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 26 1 0
29 32 1 0
30 33 1 0
31 34 1 0
22 35 1 0
23 36 1 0
11 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 12 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 40 1 0
39 45 1 1
43 46 1 1
43 47 1 6
45 48 1 0
48 49 1 0
45 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 49 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 57 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 63 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 69 1 0
60 75 1 0
65 75 1 0
63 76 1 0
71 76 1 0
3 77 1 1
3 78 1 6
53 79 1 0
54 80 1 0
59 81 1 0
62 82 1 0
61 83 1 0
64 84 1 0
68 85 1 0
70 86 1 0
69 87 1 0
74 88 1 0
28 89 1 0
89 90 1 0
21 91 1 0
91 92 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 89 90
M SBL 1 1 99
M SMT 1 CH2OH
M SBV 1 99 0.0000 -0.8250
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 91 92
M SBL 2 1 101
M SMT 2 CH2OH
M SBV 2 101 0.0000 -0.8250
S SKP 5
ID Acutoside E
FORMULA C63H102O29
EXACTMASS 1322.650677302
AVERAGEMASS 1323.46658
SMILES C(C6)(C(C)%117)(C)C(=CCC7C(C)(C%10CC%11)CCC(C(C)(C)%10)OC(C(OC(O9)C(O)C(O)C(O)C9CO)8)OC(CO)C(O)C8O)C(C(C6)1C(OC(C2OC(C(O)3)OC(C(OC(C(O)4)OCC(O)C4OC(C5O)OCC(O)C5O)C(O)3)C)OCC(C2O)O)=O)CC(CC1)(C)C
M END
