Mol:FLIHBCNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 34 0 0 0 0 0 0 0 0999 V2000
-1.2648 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 1.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -1.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -0.3286 0.0000 C 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 2 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
1 2 1 0 0 0 0
9 17 2 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 2 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 14 1 0 0 0 0
19 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
7 27 1 0 0 0 0
27 28 1 0 0 0 0
3 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 31
M SMT 1 OCH3
M SBV 1 31 -6.7708 4.4300
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 33
M SMT 2 OCH3
M SBV 2 33 -6.7708 4.4300
S SKP 8
ID FLIHBCNF0001
KNApSAcK_ID C00009791
NAME Glabrescin
CAS_RN 65893-96-1
FORMULA C23H20O7
EXACTMASS 408.120902994
AVERAGEMASS 408.40070000000003
SMILES c(c5)(ccc(c54)OCO4)C(=C(OC)1)C(=O)Oc(c2)c(c(c(C3)c2OC(C(C)=C)3)OC)1
M END
