Mol:FL7AACGL0113
From Metabolomics.JP
(Difference between revisions)
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| − | 60 65 0 0 0 0 0 0 0 0999 V2000 | + | 60 65 0 0 0 0 0 0 0 0999 V2000 |
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| − | 51 52 1 1 0 0 0 | + | 51 52 1 1 0 0 0 |
| − | 53 52 1 1 0 0 0 | + | 53 52 1 1 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
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| − | 52 60 1 0 0 0 0 | + | 52 60 1 0 0 0 0 |
| − | 53 41 1 0 0 0 0 | + | 53 41 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0113 | + | ID FL7AACGL0113 |
| − | KNApSAcK_ID C00014773 | + | KNApSAcK_ID C00014773 |
| − | NAME Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside | + | NAME Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside |
| − | CAS_RN 651768-27-3 | + | CAS_RN 651768-27-3 |
| − | FORMULA C36H43O24 | + | FORMULA C36H43O24 |
| − | EXACTMASS 859.2144273040001 | + | EXACTMASS 859.2144273040001 |
| − | AVERAGEMASS 859.71222 | + | AVERAGEMASS 859.71222 |
| − | SMILES C(=O)(CC(O)=O)OCC(O1)C(O)C(OC(O6)C(O)C(O)C(O)C6CO)C(C(Oc(c(c(c5)ccc(c5O)OC(O4)C(C(O)C(O)C4CO)O)2)cc(c3O)c(cc(O)c3)[o+1]2)1)O | + | SMILES C(=O)(CC(O)=O)OCC(O1)C(O)C(OC(O6)C(O)C(O)C(O)C6CO)C(C(Oc(c(c(c5)ccc(c5O)OC(O4)C(C(O)C(O)C4CO)O)2)cc(c3O)c(cc(O)c3)[o+1]2)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
60 65 0 0 0 0 0 0 0 0999 V2000
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-1.9818 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5529 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 2.8405 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2237 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 4.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 4.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9907 2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2975 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 3.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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33 34 1 1 0 0 0
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53 41 1 0 0 0 0
S SKP 8
ID FL7AACGL0113
KNApSAcK_ID C00014773
NAME Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside
CAS_RN 651768-27-3
FORMULA C36H43O24
EXACTMASS 859.2144273040001
AVERAGEMASS 859.71222
SMILES C(=O)(CC(O)=O)OCC(O1)C(O)C(OC(O6)C(O)C(O)C(O)C6CO)C(C(Oc(c(c(c5)ccc(c5O)OC(O4)C(C(O)C(O)C4CO)O)2)cc(c3O)c(cc(O)c3)[o+1]2)1)O
M END
