Mol:FL4DCACS0001
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 |
| − | -0.7791 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7791 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7791 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7791 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2228 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2228 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3335 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3335 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3335 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3335 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2228 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2228 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8898 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8898 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4461 -0.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4461 -0.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.4461 0.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.4461 0.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.8898 0.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8898 0.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8898 -1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8898 -1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2228 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2228 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1259 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1259 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7121 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7121 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2983 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2983 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2983 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2983 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7121 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7121 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1259 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1259 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8842 1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8842 1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3325 -0.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3325 -0.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8169 -1.3514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8169 -1.3514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3013 -1.0420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3013 -1.0420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6000 -1.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6000 -1.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0950 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0950 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6519 -0.9389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6519 -0.9389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8842 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8842 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4593 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4593 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7472 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7472 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8913 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8913 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1364 0.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1364 0.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6365 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6365 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8542 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8542 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8092 0.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8092 0.2529 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 8 29 1 1 0 0 0 | + | 8 29 1 1 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.8542 -0.0439 | + | M SVB 2 35 -2.8542 -0.0439 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 -1.1364 0.7317 | + | M SVB 1 33 -1.1364 0.7317 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DCACS0001 | + | ID FL4DCACS0001 |
| − | KNApSAcK_ID C00006126 | + | KNApSAcK_ID C00006126 |
| − | NAME Keyakinol;(2R,3R)-6-beta-D-Glucopyranosyl-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one | + | NAME Keyakinol;(2R,3R)-6-beta-D-Glucopyranosyl-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 62003-55-8 | + | CAS_RN 62003-55-8 |
| − | FORMULA C22H24O11 | + | FORMULA C22H24O11 |
| − | EXACTMASS 464.13186161 | + | EXACTMASS 464.13186161 |
| − | AVERAGEMASS 464.41936000000004 | + | AVERAGEMASS 464.41936000000004 |
| − | SMILES c(c4OC)(c(O)c(C3=O)c(c4)O[C@@H]([C@H]3O)c(c2)ccc(c2)O)[C@H](O1)[C@@H](O)[C@H]([C@H](C1CO)O)O | + | SMILES c(c4OC)(c(O)c(C3=O)c(c4)O[C@@H]([C@H]3O)c(c2)ccc(c2)O)[C@H](O1)[C@@H](O)[C@H]([C@H](C1CO)O)O |
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
-0.7791 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -0.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4461 0.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8898 0.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -0.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8169 -1.3514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3013 -1.0420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6000 -1.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0950 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -0.9389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8842 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 0.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 0.2529 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 1 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 6 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
2 23 1 0 0 0 0
8 29 1 1 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
25 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 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -2.8542 -0.0439
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -1.1364 0.7317
S SKP 8
ID FL4DCACS0001
KNApSAcK_ID C00006126
NAME Keyakinol;(2R,3R)-6-beta-D-Glucopyranosyl-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
CAS_RN 62003-55-8
FORMULA C22H24O11
EXACTMASS 464.13186161
AVERAGEMASS 464.41936000000004
SMILES c(c4OC)(c(O)c(C3=O)c(c4)O[C@@H]([C@H]3O)c(c2)ccc(c2)O)[C@H](O1)[C@@H](O)[C@H]([C@H](C1CO)O)O
M END
