Mol:FL3FACCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.6475 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4521 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 0.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0917 -0.2440 0.0000 O 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
9 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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
7 19 2 0 0 0 0
14 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
23 27 1 0 0 0 0
22 28 1 0 0 0 0
24 2 1 0 0 0 0
21 29 1 0 0 0 0
13 30 1 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 34
M SMT 1 ^CH2OH
M SBV 1 34 -7.5119 4.6369
S SKP 8
ID FL3FACCS0001
KNApSAcK_ID C00001055
NAME Isoorientin;Homoorientin;Lespecapitioside;Luteolin 6-C-beta-D-glucopyranoside;2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS_RN 4261-42-1
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES c(c1)c(C(=C4)Oc(c3)c(C(=O)4)c(c(c(O)3)C(C(O)2)OC(CO)C(O)C2O)O)cc(c(O)1)O
M END
