Mol:PR100465
From Metabolomics.JP
(Difference between revisions)
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| − | ACD/Labs08070914192D | + | ACD/Labs08070914192D |
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| − | 49 53 1 6 0 0 0 | + | 49 53 1 6 0 0 0 |
| − | 48 54 1 1 0 0 0 | + | 48 54 1 1 0 0 0 |
| − | 47 55 1 1 0 0 0 | + | 47 55 1 1 0 0 0 |
| − | 53 56 1 0 0 0 0 | + | 53 56 1 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 58 2 0 0 0 0 | + | 57 58 2 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 56 60 2 0 0 0 0 | + | 56 60 2 0 0 0 0 |
| − | 59 61 2 0 0 0 0 | + | 59 61 2 0 0 0 0 |
| − | 61 62 1 0 0 0 0 | + | 61 62 1 0 0 0 0 |
| − | 62 63 2 0 0 0 0 | + | 62 63 2 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 64 65 2 0 0 0 0 | + | 64 65 2 0 0 0 0 |
| − | 59 65 1 0 0 0 0 | + | 59 65 1 0 0 0 0 |
| − | 63 66 1 0 0 0 0 | + | 63 66 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 106863-71-2 | + | CAS_RN 106863-71-2 |
| − | NAME Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside | + | NAME Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside |
| + | ID PR100465 | ||
| + | FORMULA C43H49O23 | ||
| + | EXACTMASS 933.266462874 | ||
| + | AVERAGEMASS 933.83536 | ||
| + | SMILES OC(C(O)5)C(OC(COC(O7)C(O)C(C(C7C)OC(=O)C=Cc(c6)ccc(c6)O)O)C(O)5)Oc(c(c(c4)cc(c(O)c(OC)4)O)3)cc(c([o+1]3)1)c(OC(C(O)2)OC(CO)C(C2O)O)cc(c1)O | ||
M END | M END | ||
Latest revision as of 16:44, 14 January 2011
ACD/Labs08070914192D
66 72 0 0 1 0 0 0 0 0 2 V2000
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17 33 1 0 0 0 0
32 34 1 0 0 0 0
35 20 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
35 40 1 0 0 0 0
38 41 1 1 0 0 0
36 42 1 1 0 0 0
39 43 1 6 0 0 0
37 44 1 6 0 0 0
43 45 1 0 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
50 52 1 1 0 0 0
49 53 1 6 0 0 0
48 54 1 1 0 0 0
47 55 1 1 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
56 60 2 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
59 65 1 0 0 0 0
63 66 1 0 0 0 0
M CHG 1 10 1
S SKP 7
CAS_RN 106863-71-2
NAME Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside
ID PR100465
FORMULA C43H49O23
EXACTMASS 933.266462874
AVERAGEMASS 933.83536
SMILES OC(C(O)5)C(OC(COC(O7)C(O)C(C(C7C)OC(=O)C=Cc(c6)ccc(c6)O)O)C(O)5)Oc(c(c(c4)cc(c(O)c(OC)4)O)3)cc(c([o+1]3)1)c(OC(C(O)2)OC(CO)C(C2O)O)cc(c1)O
M END
