Mol:FL3FADCS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.2562 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0807 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8238 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8169 -0.0299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3536 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 1.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.7300 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 -1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8794 -2.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3449 -2.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8291 -2.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2039 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -1.9045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8415 -1.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 -2.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9472 -0.7788 0.0000 O 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
3 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
9 23 1 0 0 0 0
26 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 2 1 0 0 0 0
18 39 1 0 0 0 0
39 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -3.0699 -1.1203
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 CH2OH
M SVB 2 43 0.0372 1.413
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 3.0499 -0.8545
S SKP 8
ID FL3FADCS0014
KNApSAcK_ID C00006285
NAME Stellarin 2
CAS_RN 63975-58-6
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES O(C5CO)[C@H]([C@@H](O)[C@@H](O)[C@H]5O)c(c42)c(O)c(c(O)c2C(=O)C=C(O4)c(c3)ccc(c3OC)O)[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO
M END
