Mol:FL63ACNC0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.7245 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5007 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9444 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
14 17 1 0 0 0 0
3 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
6 21 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
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
27 34 1 0 0 0 0
1 35 1 0 0 0 0
31 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 OCH3
M SVB 1 40 -2.1322 2.0993
S SKP 8
ID FL63ACNC0004
KNApSAcK_ID C00008972
NAME Pilosanol C
CAS_RN 142542-78-7
FORMULA C28H30O10
EXACTMASS 526.18389718
AVERAGEMASS 526.5318
SMILES [C@H]([C@@H](c(c4)cc(c(c4)O)O)1)(Cc(c(O)3)c(c(c(O)c3)Cc(c2O)c(c(C(CCC)=O)c(c2C)OC)O)O1)O
M END
