Mol:FLID1CNP0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 32 0 0 0 0 0 0 0 0999 V2000
-1.6795 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 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 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 1 0 0 0 0
1 2 1 0 0 0 0
12 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 2 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 15 1 0 0 0 0
20 27 1 0 0 0 0
S SKP 8
ID FLID1CNP0004
KNApSAcK_ID C00009658
NAME Neorautanol
CAS_RN 76165-13-4
FORMULA C21H20O6
EXACTMASS 368.125988372
AVERAGEMASS 368.37989999999996
SMILES c(c32)c(c1cc2OCC(c45)C3Oc4cc(O6)c(OC6)c5)CC(C(C)(C)O1)O
M END
