Mol:FL1CQUGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 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
10 11 2 0 0 0 0
11 9 1 0 0 0 0
10 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 11 1 0 0 0 0
7 16 2 0 0 0 0
13 17 1 0 0 0 0
5 18 2 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
24 20 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
2 30 2 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 ^CH2OH
M SBV 1 33 -4.2996 4.4233
S SKP 8
ID FL1CQUGS0001
KNApSAcK_ID C00002372
NAME Carthamone
CAS_RN 86579-00-2
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO
M END
