Mol:FL3FECGS0036
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 46 0 0 0 0 0 0 0 0999 V2000
0.7922 0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7922 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -0.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 1.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 1.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 0.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 0.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 -0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 -0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 0.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 1.5887 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
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
3 18 1 0 0 0 0
19 1 1 0 0 0 0
15 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
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
16 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
31 39 2 0 0 0 0
35 40 2 0 0 0 0
31 27 1 0 0 0 0
2 41 1 0 0 0 0
26 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -5.9725 4.2626
S SKP 8
ID FL3FECGS0036
KNApSAcK_ID C00004511
NAME 6-Hydroxyluteolin 7-[4''-(3-hydroxy-3-methylglutaryl)glucoside]
CAS_RN 151750-79-7
FORMULA C27H28O16
EXACTMASS 608.137734848
AVERAGEMASS 608.50162
SMILES C(C(OC(C(CO)4)C(O)C(C(O4)Oc(c1)c(O)c(O)c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2)1)O)=O)C(C)(O)CC(O)=O
M END
