Mol:FL3FCACS0032
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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| − | 34 24 1 0 0 0 0 | + | 34 24 1 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FCACS0032 | + | ID FL3FCACS0032 |
| − | KNApSAcK_ID C00014095 | + | KNApSAcK_ID C00014095 |
| − | NAME Isoswertisin 3''-O-(2'''-methylbutyrate) | + | NAME Isoswertisin 3''-O-(2'''-methylbutyrate) |
| − | CAS_RN 681152-40-9 | + | CAS_RN 681152-40-9 |
| − | FORMULA C27H30O11 | + | FORMULA C27H30O11 |
| − | EXACTMASS 530.1788118019999 | + | EXACTMASS 530.1788118019999 |
| − | AVERAGEMASS 530.5205000000001 | + | AVERAGEMASS 530.5205000000001 |
| − | SMILES O=C(c24)C=C(Oc2c(c(OC)cc4O)C(O3)C(C(OC(C(CC)C)=O)C(C(CO)3)O)O)c(c1)ccc(O)c1 | + | SMILES O=C(c24)C=C(Oc2c(c(OC)cc4O)C(O3)C(C(OC(C(CC)C)=O)C(C(CO)3)O)O)c(c1)ccc(O)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/
38 41 0 0 0 0 0 0 0 0999 V2000
1.2411 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -0.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 -0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
7 25 1 0 0 0 0
32 33 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
34 24 1 0 0 0 0
31 33 1 0 0 0 0
S SKP 8
ID FL3FCACS0032
KNApSAcK_ID C00014095
NAME Isoswertisin 3''-O-(2'''-methylbutyrate)
CAS_RN 681152-40-9
FORMULA C27H30O11
EXACTMASS 530.1788118019999
AVERAGEMASS 530.5205000000001
SMILES O=C(c24)C=C(Oc2c(c(OC)cc4O)C(O3)C(C(OC(C(CC)C)=O)C(C(CO)3)O)O)c(c1)ccc(O)c1
M END
