Mol:FLIDHXNI0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-2.3301 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 1.1058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1049 1.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1049 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 2.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 2.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -2.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 1.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 -0.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.5808 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 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 1 0 0 0 0
12 17 1 0 0 0 0
8 18 1 0 0 0 0
19 1 1 0 0 0 0
13 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
15 26 1 0 0 0 0
26 27 1 0 0 0 0
14 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 1.8777 0.2129
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 2.2349 1.449
S SKP 8
ID FLIDHXNI0009
KNApSAcK_ID C00010022
NAME Sphenostylin D;(6aS,11aS)-3,6a-Dihydroxy-8,9-dimethoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan
CAS_RN 115610-60-1
FORMULA C22H26O7
EXACTMASS 402.167853186
AVERAGEMASS 402.43764
SMILES COc(c4CCC(C)(C)O)c(cc(c34)C(O)(C2)C(O3)c(c1)c(O2)cc(O)c1)OC
M END
