Mol:FL4DAENI0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 0 0 0 0 0 0999 V2000
-0.4000 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 -1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 -1.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
8 19 1 0 0 0 0
6 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
21 1 1 0 0 0 0
17 31 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 34
M SMT 1 OCH3
M SBV 1 34 -6.0882 4.6865
S SKP 8
ID FL4DAENI0001
KNApSAcK_ID C00008655
NAME Diplacol 4'-methylether
CAS_RN 102818-90-6
FORMULA C26H30O7
EXACTMASS 454.199153314
AVERAGEMASS 454.5122
SMILES C(c23)(=O)C(C(Oc2cc(c(c3O)CC=C(CCC=C(C)C)C)O)c(c1)ccc(OC)c1O)O
M END
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