Mol:PR100811
From Metabolomics.JP
ISISHOST03240423232D 1 1.00000 0.00000 8872
42 46 0 1 0 999 V2000
5.4079 -10.3358 0.0000 C 0 0 0 0 0 0 0 0 0
5.4044 -11.1427 0.0000 C 0 0 0 0 0 0 0 0 0
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6.8079 -10.3427 0.0000 C 0 0 1 0 0 0 0 0 0
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4.7148 -12.3565 0.0000 O 0 0 0 0 0 0 0 0 0
3.3044 -9.9254 0.0000 O 0 0 0 0 0 0 0 0 0
2.4561 -10.3185 0.0000 C 0 0 1 0 0 0 0 0 0
2.4561 -11.1254 0.0000 C 0 0 2 0 0 0 0 0 0
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1.7596 -11.5323 0.0000 C 0 0 2 0 0 0 0 0 0
1.0527 -10.3185 0.0000 C 0 0 1 0 0 0 0 0 0
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1.7596 -12.3392 0.0000 O 0 0 0 0 0 0 0 0 0
0.3561 -9.9151 0.0000 C 0 0 0 0 0 0 0 0 0
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0.3561 -11.5323 0.0000 O 0 0 0 0 0 0 0 0 0
-0.3439 -10.3185 0.0000 O 0 0 0 0 0 0 0 0 0
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4.5975 -13.0392 0.0000 O 0 0 0 0 0 0 0 0 0
2.4975 -14.2530 0.0000 C 0 0 2 0 0 0 0 0 0
3.2010 -14.6565 0.0000 C 0 0 2 0 0 0 0 0 0
4.5975 -14.6565 0.0000 O 0 0 0 0 0 0 0 0 0
1.7975 -14.6565 0.0000 C 0 0 0 0 0 0 0 0 0
3.2010 -15.4634 0.0000 O 0 0 0 0 0 0 0 0 0
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7.5113 -9.1323 0.0000 C 0 0 0 0 0 0 0 0 0
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8.9113 -9.1392 0.0000 C 0 0 0 0 0 0 0 0 0
9.6148 -8.7392 0.0000 O 0 0 0 0 0 0 0 0 0
10.3251 -9.1565 0.0000 C 0 0 0 0 0 0 0 0 0
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24 29 1 6 0 0
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7 35 1 6 0 0
1 2 2 0 0 0
1 3 1 0 0 0
1 4 1 0 0 0
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2 6 1 0 0 0
3 7 1 0 0 0
4 8 2 0 0 0
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35 37 2 0 0 0
36 38 2 0 0 0
37 39 1 0 0 0
38 40 1 0 0 0
40 41 1 0 0 0
41 42 1 0 0 0
39 40 2 0 0 0
S SKP 7
CAS_RN 14941-08-3
NAME Poncirin
ID PR100811
FORMULA C28H34O14
EXACTMASS 594.194855796
AVERAGEMASS 594.56116
SMILES c(O)(c3)c(C(=O)2)c(cc3O[C@H](O5)[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)5)O[C@H](O4)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)4)O[C@@H](C2)c(c1)ccc(OC)c1
M END
