Mol:FL5FEGNS0010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3202 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3202 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8763 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8763 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7710 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7710 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6371 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6371 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6775 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6775 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1775 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1775 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1618 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1618 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8763 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8763 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4610 -0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4610 -0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3270 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3270 -0.8550 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 |
| − | 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 |
| − | 2 18 1 0 0 0 0 | + | 2 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 15 25 1 0 0 0 0 | + | 15 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 14 27 1 0 0 0 0 | + | 14 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 27 28 | + | M SAL 4 2 27 28 |
| − | M SBL 4 1 29 | + | M SBL 4 1 29 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 29 1.8046 -0.0612 | + | M SVB 4 29 1.8046 -0.0612 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 25 26 | + | M SAL 3 2 25 26 |
| − | M SBL 3 1 27 | + | M SBL 3 1 27 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 27 2.1618 1.127 | + | M SVB 3 27 2.1618 1.127 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 25 | + | M SBL 2 1 25 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 25 -2.6775 0.4428 | + | M SVB 2 25 -2.6775 0.4428 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 0.1038 -1.0246 | + | M SVB 1 23 0.1038 -1.0246 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEGNS0010 | + | ID FL5FEGNS0010 |
| − | KNApSAcK_ID C00004830 | + | KNApSAcK_ID C00004830 |
| − | NAME Apuleitrin | + | NAME Apuleitrin |
| − | CAS_RN 34211-16-0 | + | CAS_RN 34211-16-0 |
| − | FORMULA C19H18O9 | + | FORMULA C19H18O9 |
| − | EXACTMASS 390.095082174 | + | EXACTMASS 390.095082174 |
| − | AVERAGEMASS 390.34082 | + | AVERAGEMASS 390.34082 |
| − | SMILES c(c(OC)1)(OC)cc(C(O2)=C(C(c(c3O)c2cc(c3O)OC)=O)OC)cc1O | + | SMILES c(c(OC)1)(OC)cc(C(O2)=C(C(c(c3O)c2cc(c3O)OC)=O)OC)cc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.3202 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -0.8550 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
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
2 18 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
15 25 1 0 0 0 0
25 26 1 0 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 27 28
M SBL 4 1 29
M SMT 4 OCH3
M SVB 4 29 1.8046 -0.0612
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 27
M SMT 3 OCH3
M SVB 3 27 2.1618 1.127
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.6775 0.4428
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 0.1038 -1.0246
S SKP 8
ID FL5FEGNS0010
KNApSAcK_ID C00004830
NAME Apuleitrin
CAS_RN 34211-16-0
FORMULA C19H18O9
EXACTMASS 390.095082174
AVERAGEMASS 390.34082
SMILES c(c(OC)1)(OC)cc(C(O2)=C(C(c(c3O)c2cc(c3O)OC)=O)OC)cc1O
M END
