Mol:FL5FFAGS0009
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4820 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4820 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4820 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4820 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9257 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9257 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3694 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3694 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3694 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3694 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9257 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9257 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8131 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8131 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2568 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2568 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2568 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2568 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8131 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8131 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8131 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8131 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7007 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7007 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1338 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1338 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4332 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4332 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4332 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4332 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1338 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1338 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7007 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7007 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0381 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0381 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8234 -1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8234 -1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9257 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9257 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9175 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9175 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9257 0.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9257 0.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1111 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1111 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8102 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8102 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3887 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3887 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9707 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9707 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2716 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2716 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6931 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6931 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5524 1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5524 1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9313 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9313 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7056 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7056 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3237 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3237 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0381 0.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0381 0.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 24 21 1 0 0 0 0 | + | 24 21 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 35 -5.0843 3.3205 | + | M SBV 1 35 -5.0843 3.3205 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGS0009 | + | ID FL5FFAGS0009 |
| − | KNApSAcK_ID C00005344 | + | KNApSAcK_ID C00005344 |
| − | NAME Herbacetin 4'-glucoside | + | NAME Herbacetin 4'-glucoside |
| − | CAS_RN 74355-98-9 | + | CAS_RN 74355-98-9 |
| − | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
| − | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
| − | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
| − | SMILES c(c1)(O)c(C2=O)c(OC(c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)=C2O)c(O)c(O)1 | + | SMILES c(c1)(O)c(C2=O)c(OC(c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)=C2O)c(O)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-3.4820 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3694 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3694 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 -1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 0.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 0.6640 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 1 0 0 0 0
6 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 21 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SBV 1 35 -5.0843 3.3205
S SKP 8
ID FL5FFAGS0009
KNApSAcK_ID C00005344
NAME Herbacetin 4'-glucoside
CAS_RN 74355-98-9
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES c(c1)(O)c(C2=O)c(OC(c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)=C2O)c(O)c(O)1
M END
