Mol:FLIHBCNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 33 0 0 0 0 0 0 0 0999 V2000
-1.4296 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 1.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 -1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 1.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -0.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 -0.4773 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
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 14 1 0 0 0 0
7 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 2 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 32
M SMT 1 OCH3
M SBV 1 32 -5.6362 5.4981
S SKP 8
ID FLIHBCNP0001
KNApSAcK_ID C00009789
NAME Robustin
CAS_RN 22044-61-7
FORMULA C22H18O7
EXACTMASS 394.10525293
AVERAGEMASS 394.37412000000006
SMILES c(c21)c(C(C5=O)=C(c(c(O5)3)c(c(C=4)c(OC(C4)(C)C)c3)OC)O)ccc1OCO2
M END
