Mol:FL3FAADS0046
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
64 70 0 0 0 0 0 0 0 0999 V2000
4.1253 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -1.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3556 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3556 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0390 2.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -1.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 -0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2964 0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3771 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4368 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6743 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8493 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9107 -0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 -0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3836 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0767 1.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 -1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8643 -0.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9107 0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
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10 4 1 0 0 0 0
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15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
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24 9 1 0 0 0 0
32 33 1 1 0 0 0
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57 18 1 0 0 0 0
S SKP 8
ID FL3FAADS0046
KNApSAcK_ID C00014081
NAME Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside 4'-O-glucoside
CAS_RN 372113-51-4
FORMULA C42H46O22
EXACTMASS 902.248073156
AVERAGEMASS 902.80144
SMILES c(C7=O)(c(O)1)c(OC(=C7)c(c6)ccc(c6)OC(O5)C(O)C(O)C(C5CO)O)cc(c1C(C(OC(C(O)3)OC(COC(=O)C=Cc(c4)ccc(O)c4)C(O)C3O)2)OC(C(C2O)O)CO)O
M END
