Mol:FL5FAAGI0016
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
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| − | -2.2070 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2070 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6507 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6507 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0944 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0944 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0944 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0944 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 0.0182 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0182 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5381 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5381 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5381 -0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5381 -0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7187 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7187 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2856 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2856 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8526 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8526 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8526 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8526 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2856 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2856 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7187 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7187 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8715 1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8715 1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6507 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6507 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6021 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6021 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4194 2.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4194 2.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6548 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6548 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1902 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1902 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0203 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0203 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1902 -0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1902 -0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6548 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6548 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8247 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8247 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4812 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4812 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7924 -1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7924 -1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0611 -2.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0611 -2.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5489 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5489 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6507 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6507 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2068 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2068 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2068 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2068 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6519 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6519 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7617 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7617 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2309 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2309 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0383 -3.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0383 -3.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8715 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8715 -2.7360 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 |
| − | 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 |
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| − | 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 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 19 3 1 0 0 0 0 | + | 19 3 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 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 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 26 20 1 0 0 0 0 | + | 26 20 1 0 0 0 0 |
| − | 6 32 1 0 0 0 0 | + | 6 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 30 37 1 0 0 0 0 | + | 30 37 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGI0016 | + | ID FL5FAAGI0016 |
| − | KNApSAcK_ID C00006053 | + | KNApSAcK_ID C00006053 |
| − | NAME Ikarisoside D | + | NAME Ikarisoside D |
| − | CAS_RN 113558-12-6 | + | CAS_RN 113558-12-6 |
| − | FORMULA C28H30O11 | + | FORMULA C28H30O11 |
| − | EXACTMASS 542.1788118019999 | + | EXACTMASS 542.1788118019999 |
| − | AVERAGEMASS 542.5312 | + | AVERAGEMASS 542.5312 |
| − | SMILES C(c21)(C(OC(C4O)OC(C)C(OC(C)=O)C4O)=C(c(c3)ccc(c3)O)Oc1c(CC=C(C)C)c(cc2O)O)=O | + | SMILES C(c21)(C(OC(C4O)OC(C)C(OC(C)=O)C4O)=C(c(c3)ccc(c3)O)Oc1c(CC=C(C)C)c(cc2O)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/
39 42 0 0 0 0 0 0 0 0999 V2000
-2.2070 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 2.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 -0.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 -1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 -2.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 3.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -3.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 -2.7360 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
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
4 3 1 0 0 0 0
1 18 1 0 0 0 0
19 3 1 0 0 0 0
8 20 1 0 0 0 0
15 21 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
26 20 1 0 0 0 0
6 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
30 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
S SKP 8
ID FL5FAAGI0016
KNApSAcK_ID C00006053
NAME Ikarisoside D
CAS_RN 113558-12-6
FORMULA C28H30O11
EXACTMASS 542.1788118019999
AVERAGEMASS 542.5312
SMILES C(c21)(C(OC(C4O)OC(C)C(OC(C)=O)C4O)=C(c(c3)ccc(c3)O)Oc1c(CC=C(C)C)c(cc2O)O)=O
M END
