Mol:FL5FDBNC0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.8513 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7894 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 -0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 0.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 0.6925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8511 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 1.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -1.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 0.6197 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 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
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 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 21 1 0 0 0 0
24 27 1 0 0 0 0
20 28 1 0 0 0 0
8 29 1 0 0 0 0
29 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 2.6307 1.0322
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 0.5842 -1.0981
S SKP 8
ID FL5FDBNC0001
KNApSAcK_ID C00005036
NAME Haplopappin
CAS_RN 99631-87-5
FORMULA C25H22O7
EXACTMASS 434.136553058
AVERAGEMASS 434.43798000000004
SMILES c(c1C(=C(OC)3)Oc(c2C(C)c(c4)ccc(c4)O)c(C3=O)c(cc2O)O)cc(cc1)OC
M END
