Mol:FL7AACGL0081
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 78 85 0 0 0 0 0 0 0 0999 V2000 | + | 78 85 0 0 0 0 0 0 0 0999 V2000 |
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| − | 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 |
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| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
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| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
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| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
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| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 20 1 0 0 0 0 | + | 23 20 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 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 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
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| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
| − | 38 41 1 0 0 0 0 | + | 38 41 1 0 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 45 44 1 1 0 0 0 | + | 45 44 1 1 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
| − | 31 51 1 0 0 0 0 | + | 31 51 1 0 0 0 0 |
| − | 47 52 1 0 0 0 0 | + | 47 52 1 0 0 0 0 |
| − | 52 51 1 0 0 0 0 | + | 52 51 1 0 0 0 0 |
| − | 45 19 1 0 0 0 0 | + | 45 19 1 0 0 0 0 |
| − | 39 53 1 0 0 0 0 | + | 39 53 1 0 0 0 0 |
| − | 54 55 1 1 0 0 0 | + | 54 55 1 1 0 0 0 |
| − | 55 56 1 1 0 0 0 | + | 55 56 1 1 0 0 0 |
| − | 57 56 1 1 0 0 0 | + | 57 56 1 1 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 54 1 0 0 0 0 | + | 59 54 1 0 0 0 0 |
| − | 54 60 1 0 0 0 0 | + | 54 60 1 0 0 0 0 |
| − | 55 61 1 0 0 0 0 | + | 55 61 1 0 0 0 0 |
| − | 56 62 1 0 0 0 0 | + | 56 62 1 0 0 0 0 |
| − | 57 21 1 0 0 0 0 | + | 57 21 1 0 0 0 0 |
| − | 59 63 1 0 0 0 0 | + | 59 63 1 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 64 65 1 0 0 0 0 | + | 64 65 1 0 0 0 0 |
| − | 65 66 2 0 0 0 0 | + | 65 66 2 0 0 0 0 |
| − | 65 67 1 0 0 0 0 | + | 65 67 1 0 0 0 0 |
| − | 67 68 2 0 0 0 0 | + | 67 68 2 0 0 0 0 |
| − | 68 69 1 0 0 0 0 | + | 68 69 1 0 0 0 0 |
| − | 69 70 2 0 0 0 0 | + | 69 70 2 0 0 0 0 |
| − | 70 71 1 0 0 0 0 | + | 70 71 1 0 0 0 0 |
| − | 71 72 2 0 0 0 0 | + | 71 72 2 0 0 0 0 |
| − | 72 73 1 0 0 0 0 | + | 72 73 1 0 0 0 0 |
| − | 73 74 2 0 0 0 0 | + | 73 74 2 0 0 0 0 |
| − | 74 69 1 0 0 0 0 | + | 74 69 1 0 0 0 0 |
| − | 72 75 1 0 0 0 0 | + | 72 75 1 0 0 0 0 |
| − | 71 76 1 0 0 0 0 | + | 71 76 1 0 0 0 0 |
| − | 25 77 1 0 0 0 0 | + | 25 77 1 0 0 0 0 |
| − | 77 78 1 0 0 0 0 | + | 77 78 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 77 78 | + | M SAL 1 2 77 78 |
| − | M SBL 1 1 84 | + | M SBL 1 1 84 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 84 -5.5787 5.2556 | + | M SBV 1 84 -5.5787 5.2556 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0081 | + | ID FL7AACGL0081 |
| − | KNApSAcK_ID C00006857 | + | KNApSAcK_ID C00006857 |
| − | NAME Gentiocyanin B;Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) | + | NAME Gentiocyanin B;Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) |
| − | CAS_RN 170663-60-2 | + | CAS_RN 170663-60-2 |
| − | FORMULA C51H53O27 | + | FORMULA C51H53O27 |
| − | EXACTMASS 1097.27742149 | + | EXACTMASS 1097.27742149 |
| − | AVERAGEMASS 1097.95032 | + | AVERAGEMASS 1097.95032 |
| − | SMILES Oc(c1)c(O)ccc(C=CC(OCC(O2)C(C(O)C(O)C2Oc(c3)c(ccc(c([o+1]4)c(OC(C(O)8)OC(CO)C(O)C(O)8)cc(c(OC(C6O)OC(COC(C=Cc(c7)ccc(O)c7O)=O)C(C6O)O)5)c4cc(c5)O)3)O)O)=O)1 | + | SMILES Oc(c1)c(O)ccc(C=CC(OCC(O2)C(C(O)C(O)C2Oc(c3)c(ccc(c([o+1]4)c(OC(C(O)8)OC(CO)C(O)C(O)8)cc(c(OC(C6O)OC(COC(C=Cc(c7)ccc(O)c7O)=O)C(C6O)O)5)c4cc(c5)O)3)O)O)=O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
78 85 0 0 0 0 0 0 0 0999 V2000
-0.9086 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -0.2676 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.8727 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 -0.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -2.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 -1.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -1.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 77 78
M SBL 1 1 84
M SMT 1 CH2OH
M SBV 1 84 -5.5787 5.2556
S SKP 8
ID FL7AACGL0081
KNApSAcK_ID C00006857
NAME Gentiocyanin B;Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside)
CAS_RN 170663-60-2
FORMULA C51H53O27
EXACTMASS 1097.27742149
AVERAGEMASS 1097.95032
SMILES Oc(c1)c(O)ccc(C=CC(OCC(O2)C(C(O)C(O)C2Oc(c3)c(ccc(c([o+1]4)c(OC(C(O)8)OC(CO)C(O)C(O)8)cc(c(OC(C6O)OC(COC(C=Cc(c7)ccc(O)c7O)=O)C(C6O)O)5)c4cc(c5)O)3)O)O)=O)1
M END
