Mol:FL5F1CGS0004
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 |
| − | -2.3233 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3233 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0518 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0518 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4119 -2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4119 -2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0435 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0435 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3149 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3149 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9548 -1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9548 -1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4035 -2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4035 -2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0351 -1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0351 -1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3065 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3065 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9465 -1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9465 -1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1919 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1919 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0617 -0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0617 -0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7139 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7139 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0895 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0895 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8128 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8128 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1606 0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1606 0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2149 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2149 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9630 -2.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9630 -2.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5409 -2.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5409 -2.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7191 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7191 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9666 1.4840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9666 1.4840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6712 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6712 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2392 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2392 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8107 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8107 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1062 1.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1062 1.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5381 1.3217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5381 1.3217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.7884 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7884 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5789 1.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5789 1.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5324 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5324 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1739 0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1739 0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1947 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1947 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0053 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0053 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0053 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0053 -0.1363 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 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 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 3.1537 0.9991 | + | M SVB 2 35 3.1537 0.9991 |
| − | 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 0.3196 1.6168 | + | M SVB 1 33 0.3196 1.6168 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5F1CGS0004 | + | ID FL5F1CGS0004 |
| − | KNApSAcK_ID C00005305 | + | KNApSAcK_ID C00005305 |
| − | NAME Geraldol 4'-glucoside | + | NAME Geraldol 4'-glucoside |
| − | CAS_RN 24502-05-4 | + | CAS_RN 24502-05-4 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(O3)=C(O)C(=O)c(c32)ccc(O)c2)c1 | + | SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(O3)=C(O)C(=O)c(c32)ccc(O)c2)c1 |
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
-2.3233 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8128 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -2.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -2.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7191 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 1.4840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6712 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2392 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1062 1.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5381 1.3217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7884 1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 1.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -0.1363 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
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 15 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
24 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 3.1537 0.9991
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 0.3196 1.6168
S SKP 8
ID FL5F1CGS0004
KNApSAcK_ID C00005305
NAME Geraldol 4'-glucoside
CAS_RN 24502-05-4
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(O3)=C(O)C(=O)c(c32)ccc(O)c2)c1
M END
