Mol:FL5FABNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.3202 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 0.4090 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 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 29
M SMT 1 OCH3
M SBV 1 29 -8.2255 4.0120
S SKP 8
ID FL5FABNI0002
KNApSAcK_ID C00005118
NAME Icaritin
CAS_RN -
FORMULA C21H22O7
EXACTMASS 386.136553058
AVERAGEMASS 386.39518
SMILES C(C)(C)(O)CCc(c12)c(O)cc(c1C(C(O)=C(c(c3)ccc(OC)c3)O2)=O)O
M END
