Mol:FL5FABNI0002
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 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3202 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8763 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8763 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3200 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3200 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3200 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3200 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8761 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8761 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3200 2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3200 2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1618 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1618 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8763 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8763 0.4090 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 |
| − | 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 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 3 26 1 0 0 0 0 | + | 3 26 1 0 0 0 0 |
| − | 15 27 1 0 0 0 0 | + | 15 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 29 -8.2255 4.0120 | + | M SBV 1 29 -8.2255 4.0120 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FABNI0002 | + | ID FL5FABNI0002 |
| − | KNApSAcK_ID C00005118 | + | KNApSAcK_ID C00005118 |
| − | NAME Icaritin | + | NAME Icaritin |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C21H22O7 | + | FORMULA C21H22O7 |
| − | EXACTMASS 386.136553058 | + | EXACTMASS 386.136553058 |
| − | AVERAGEMASS 386.39518 | + | AVERAGEMASS 386.39518 |
| − | SMILES C(C)(C)(O)CCc(c12)c(O)cc(c1C(C(O)=C(c(c3)ccc(OC)c3)O2)=O)O | + | SMILES C(C)(C)(O)CCc(c12)c(O)cc(c1C(C(O)=C(c(c3)ccc(OC)c3)O2)=O)O |
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 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 0.4090 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SBV 1 29 -8.2255 4.0120
S SKP 8
ID FL5FABNI0002
KNApSAcK_ID C00005118
NAME Icaritin
CAS_RN -
FORMULA C21H22O7
EXACTMASS 386.136553058
AVERAGEMASS 386.39518
SMILES C(C)(C)(O)CCc(c12)c(O)cc(c1C(C(O)=C(c(c3)ccc(OC)c3)O2)=O)O
M END
