Mol:FL1CE9NI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 28 0 0 0 0 0 0 0 0999 V2000
2.5674 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -0.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -0.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 0.7167 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
14 18 1 0 0 0 0
19 15 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
12 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 27
M SMT 1 OCH3
M SBV 1 27 -4.4661 4.5446
S SKP 8
ID FL1CE9NI0002
KNApSAcK_ID C00007106
NAME 2',4'-Dihydroxy-6'-methoxy-3'-(2-methylbutyryloxy)chalcone
CAS_RN 116988-11-5
FORMULA C21H22O6
EXACTMASS 370.141638436
AVERAGEMASS 370.39578
SMILES COc(c2)c(c(c(OC(=O)C(C)CC)c(O)2)O)C(=O)C=Cc(c1)cccc1
M END
