Mol:FL3FCCCS0002
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -2.0912 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0912 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0912 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0912 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5349 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5349 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9786 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9786 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9786 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9786 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5349 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5349 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4223 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4223 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1340 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1340 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1340 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1340 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4223 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4223 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4223 -2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4223 -2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2895 2.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.2895 2.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.8951 1.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8951 1.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6381 0.9295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6381 0.9295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6313 0.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6313 0.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1679 0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1679 0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4730 1.3332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.4730 1.3332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.9930 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9930 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4653 2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4653 2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 0.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 0.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5349 -2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5349 -2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6901 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6901 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2763 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2763 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8626 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8626 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8626 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8626 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2763 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2763 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6901 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6901 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4484 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4484 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4484 -0.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4484 -0.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0378 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0378 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3234 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3234 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4484 -0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4484 -0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9484 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9484 0.5280 0.0000 C 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 |
| − | 12 13 1 1 0 0 0 | + | 12 13 1 1 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 15 14 1 1 0 0 0 | + | 15 14 1 1 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 6 15 1 0 0 0 0 | + | 6 15 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 9 22 1 0 0 0 0 | + | 9 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 17 30 1 0 0 0 0 | + | 17 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 33 -1.0378 1.5845 | + | M SVB 2 33 -1.0378 1.5845 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -2.4484 -0.338 | + | M SVB 1 35 -2.4484 -0.338 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FCCCS0002 | + | ID FL3FCCCS0002 |
| − | KNApSAcK_ID C00006122 | + | KNApSAcK_ID C00006122 |
| − | NAME Isoswertiajaponin;2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one | + | NAME Isoswertiajaponin;2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 6980-41-2 | + | CAS_RN 6980-41-2 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES O[C@@H]([C@H]1O)[C@H](O)[C@H](c(c42)c(cc(O)c(C(=O)C=C(O4)c(c3)ccc(c3O)O)2)OC)OC1CO | + | SMILES O[C@@H]([C@H]1O)[C@H](O)[C@H](c(c42)c(cc(O)c(C(=O)C=C(O4)c(c3)ccc(c3O)O)2)OC)OC1CO |
M END | M END | ||
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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
-2.0912 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 2.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8951 1.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6381 0.9295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6313 0.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1679 0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 1.3332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.9930 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -0.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 0.5280 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 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
12 13 1 1 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
6 15 1 0 0 0 0
3 21 1 0 0 0 0
9 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
25 28 1 0 0 0 0
24 29 1 0 0 0 0
17 30 1 0 0 0 0
30 31 1 0 0 0 0
1 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -1.0378 1.5845
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -2.4484 -0.338
S SKP 8
ID FL3FCCCS0002
KNApSAcK_ID C00006122
NAME Isoswertiajaponin;2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
CAS_RN 6980-41-2
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O[C@@H]([C@H]1O)[C@H](O)[C@H](c(c42)c(cc(O)c(C(=O)C=C(O4)c(c3)ccc(c3O)O)2)OC)OC1CO
M END
