Mol:FL5FCEGL0002

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Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  42  43
M  SBL   3  1  46
M  SMT   3  CH2OH
M  SVB   3 46   -0.1218   -2.4591
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  44  45
M  SBL   2  1  48
M  SMT   2  OCH3
M  SVB   2 48     2.096    2.3504
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  44
M  SMT   1  OCH3
M  SVB   1 44   -2.8104    1.6274
S  SKP  8
ID	FL5FCEGL0002
KNApSAcK_ID	C00005615
NAME	Ombuin 3-neohesperidoside
CAS_RN	73427-23-3
FORMULA	C29H34O16
EXACTMASS	638.18468504
AVERAGEMASS	638.57066
SMILES	[C@@H]([C@H](O)1)([C@@H](C(C)O[C@@H]1OC(C(O)2)[C@H](OC(=C3c(c5)ccc(OC)c5O)C(=O)c(c4O)c(cc(OC)c4)O3)O[C@H](CO)[C@H](O)2)O)O
M  END

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