Mol:FL6DAGGS0004
From Metabolomics.JP
(Difference between revisions)
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| − | 61 62 2 0 0 0 0 | + | 61 62 2 0 0 0 0 |
| − | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
| − | 63 64 2 0 0 0 0 | + | 63 64 2 0 0 0 0 |
| − | 64 59 1 0 0 0 0 | + | 64 59 1 0 0 0 0 |
| − | 61 65 1 0 0 0 0 | + | 61 65 1 0 0 0 0 |
| − | 62 66 1 0 0 0 0 | + | 62 66 1 0 0 0 0 |
| − | 63 67 1 0 0 0 0 | + | 63 67 1 0 0 0 0 |
| − | 32 68 1 0 0 0 0 | + | 32 68 1 0 0 0 0 |
| − | 68 69 2 0 0 0 0 | + | 68 69 2 0 0 0 0 |
| − | 68 70 1 0 0 0 0 | + | 68 70 1 0 0 0 0 |
| − | 70 71 2 0 0 0 0 | + | 70 71 2 0 0 0 0 |
| − | 71 72 1 0 0 0 0 | + | 71 72 1 0 0 0 0 |
| − | 72 73 2 0 0 0 0 | + | 72 73 2 0 0 0 0 |
| − | 73 74 1 0 0 0 0 | + | 73 74 1 0 0 0 0 |
| − | 74 75 2 0 0 0 0 | + | 74 75 2 0 0 0 0 |
| − | 75 70 1 0 0 0 0 | + | 75 70 1 0 0 0 0 |
| − | 72 76 1 0 0 0 0 | + | 72 76 1 0 0 0 0 |
| − | 73 77 1 0 0 0 0 | + | 73 77 1 0 0 0 0 |
| − | 74 78 1 0 0 0 0 | + | 74 78 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6DAGGS0004 | + | ID FL6DAGGS0004 |
| − | KNApSAcK_ID C00009023 | + | KNApSAcK_ID C00009023 |
| − | NAME Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] | + | NAME Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] |
| − | CAS_RN 90538-78-6 | + | CAS_RN 90538-78-6 |
| − | FORMULA C49H40O29 | + | FORMULA C49H40O29 |
| − | EXACTMASS 1092.165525318 | + | EXACTMASS 1092.165525318 |
| − | AVERAGEMASS 1092.8245 | + | AVERAGEMASS 1092.8245 |
| − | SMILES c(c1O)(O)cc(C(OC(C(COC(c(c7)cc(c(O)c7OC(=O)c(c8)cc(O)c(O)c(O)8)O)=O)2)C(C(OC(c(c6)cc(c(O)c6O)O)=O)C(OC(C(O)3)c(c5O)c(cc(c5)O)OC3c(c4)cc(O)c(c4O)O)O2)O)=O)cc1O | + | SMILES c(c1O)(O)cc(C(OC(C(COC(c(c7)cc(c(O)c7OC(=O)c(c8)cc(O)c(O)c(O)8)O)=O)2)C(C(OC(c(c6)cc(c(O)c6O)O)=O)C(OC(C(O)3)c(c5O)c(cc(c5)O)OC3c(c4)cc(O)c(c4O)O)O2)O)=O)cc1O |
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
0.0127 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 2.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 8
ID FL6DAGGS0004
KNApSAcK_ID C00009023
NAME Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]
CAS_RN 90538-78-6
FORMULA C49H40O29
EXACTMASS 1092.165525318
AVERAGEMASS 1092.8245
SMILES c(c1O)(O)cc(C(OC(C(COC(c(c7)cc(c(O)c7OC(=O)c(c8)cc(O)c(O)c(O)8)O)=O)2)C(C(OC(c(c6)cc(c(O)c6O)O)=O)C(OC(C(O)3)c(c5O)c(cc(c5)O)OC3c(c4)cc(O)c(c4O)O)O2)O)=O)cc1O
M END
