Mol:FL7AAHGL0019
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 48 52 0 0 0 0 0 0 0 0999 V2000 | + | 48 52 0 0 0 0 0 0 0 0999 V2000 |
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| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
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| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
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| − | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
| − | 46 48 1 0 0 0 0 | + | 46 48 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAHGL0019 | + | ID FL7AAHGL0019 |
| − | KNApSAcK_ID C00014858 | + | KNApSAcK_ID C00014858 |
| − | NAME Petunidin 3-glucoside-5-(6''-acetylglucoside) | + | NAME Petunidin 3-glucoside-5-(6''-acetylglucoside) |
| − | CAS_RN 202661-56-1 | + | CAS_RN 202661-56-1 |
| − | FORMULA C30H35O18 | + | FORMULA C30H35O18 |
| − | EXACTMASS 683.182339316 | + | EXACTMASS 683.182339316 |
| − | AVERAGEMASS 683.5880999999999 | + | AVERAGEMASS 683.5880999999999 |
| − | SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O | + | SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)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/
48 52 0 0 0 0 0 0 0 0999 V2000
-2.1032 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 1.2260 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5312 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2457 3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 0.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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40 35 1 0 0 0 0
37 41 1 0 0 0 0
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44 45 1 0 0 0 0
38 20 1 0 0 0 0
31 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
S SKP 8
ID FL7AAHGL0019
KNApSAcK_ID C00014858
NAME Petunidin 3-glucoside-5-(6''-acetylglucoside)
CAS_RN 202661-56-1
FORMULA C30H35O18
EXACTMASS 683.182339316
AVERAGEMASS 683.5880999999999
SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O
M END
