Mol:FL4DAGGM0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0808 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0808 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5599 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5599 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0390 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0390 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0390 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0390 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5599 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5599 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0808 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0808 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5181 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5181 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9972 -0.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9972 -0.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9972 -0.1613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.9972 -0.1613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.5181 0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5181 0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5181 -1.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5181 -1.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4175 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4175 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1112 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1112 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6399 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6399 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6399 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6399 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1112 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1112 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4175 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4175 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5314 0.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5314 0.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5290 -1.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5290 -1.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1686 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1686 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5599 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5599 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4022 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.4022 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9171 -0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9171 -0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5131 -0.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5131 -0.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9792 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9792 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.4645 -0.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.4645 -0.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8684 -0.2309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.8684 -0.2309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.8306 0.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8306 0.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0976 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0976 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1664 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1664 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1112 1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1112 1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6011 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6011 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4645 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4645 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5697 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5697 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8518 -2.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8518 -2.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 30 23 1 0 0 0 0 | + | 30 23 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 32 1 0 0 0 0 |
| − | 26 33 1 0 0 0 0 | + | 26 33 1 0 0 0 0 |
| − | 25 34 1 0 0 0 0 | + | 25 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 37 3.5697 -1.2784 | + | M SVB 1 37 3.5697 -1.2784 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DAGGM0001 | + | ID FL4DAGGM0001 |
| − | KNApSAcK_ID C00008727 | + | KNApSAcK_ID C00008727 |
| − | NAME Cedrinoside | + | NAME Cedrinoside |
| − | CAS_RN 75423-03-9 | + | CAS_RN 75423-03-9 |
| − | FORMULA C22H24O13 | + | FORMULA C22H24O13 |
| − | EXACTMASS 496.121690854 | + | EXACTMASS 496.121690854 |
| − | AVERAGEMASS 496.41816000000006 | + | AVERAGEMASS 496.41816000000006 |
| − | SMILES c(O)(c(C)4)cc(c3c(O)4)O[C@@H]([C@@H](O)C3=O)c(c1)cc(O[C@@H](C(O)2)O[C@H](CO)[C@@H](C2O)O)c(O)c(O)1 | + | SMILES c(O)(c(C)4)cc(c3c(O)4)O[C@@H]([C@@H](O)C3=O)c(c1)cc(O[C@@H](C(O)2)O[C@H](CO)[C@@H](C2O)O)c(O)c(O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-3.0808 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -0.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9972 -0.1613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5181 0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -1.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 0.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 -1.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9171 -0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5131 -0.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4645 -0.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8684 -0.2309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8306 0.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -2.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
14 30 1 0 0 0 0
30 23 1 0 0 0 0
16 31 1 0 0 0 0
1 32 1 0 0 0 0
26 33 1 0 0 0 0
25 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 CH2OH
M SVB 1 37 3.5697 -1.2784
S SKP 8
ID FL4DAGGM0001
KNApSAcK_ID C00008727
NAME Cedrinoside
CAS_RN 75423-03-9
FORMULA C22H24O13
EXACTMASS 496.121690854
AVERAGEMASS 496.41816000000006
SMILES c(O)(c(C)4)cc(c3c(O)4)O[C@@H]([C@@H](O)C3=O)c(c1)cc(O[C@@H](C(O)2)O[C@H](CO)[C@@H](C2O)O)c(O)c(O)1
M END
