Mol:PR100450
From Metabolomics.JP
(Difference between revisions)
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| − | ACD/Labs08070914172D | + | ACD/Labs08070914172D |
| − | + | ||
| − | 23 25 0 0 0 0 0 0 0 0 2 V2000 | + | 23 25 0 0 0 0 0 0 0 0 2 V2000 |
| − | 20.2380 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2380 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5173 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5173 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.9518 -5.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9518 -5.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.2380 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2380 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.8001 -5.4904 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 18.8001 -5.4904 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5139 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5139 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.6725 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6725 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.9587 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9587 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.0794 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0794 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.7932 -7.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7932 -7.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.2311 -7.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2311 -7.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.6759 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6759 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.3863 -5.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.3863 -5.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.9621 -3.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9621 -3.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.0759 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0759 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.3621 -5.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3621 -5.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.3932 -4.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.3932 -4.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1035 -5.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1035 -5.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.3621 -7.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3621 -7.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.6483 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.6483 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.6483 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.6483 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.3656 -7.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3656 -7.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.9276 -5.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.9276 -5.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 3 2 0 0 0 0 | + | 1 3 2 0 0 0 0 |
| − | 1 4 1 0 0 0 0 | + | 1 4 1 0 0 0 0 |
| − | 2 5 2 0 0 0 0 | + | 2 5 2 0 0 0 0 |
| − | 2 6 1 0 0 0 0 | + | 2 6 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 4 8 2 0 0 0 0 | + | 4 8 2 0 0 0 0 |
| − | 5 9 1 0 0 0 0 | + | 5 9 1 0 0 0 0 |
| − | 6 10 2 0 0 0 0 | + | 6 10 2 0 0 0 0 |
| − | 6 11 1 0 0 0 0 | + | 6 11 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
| − | 8 14 1 0 0 0 0 | + | 8 14 1 0 0 0 0 |
| − | 9 15 2 0 0 0 0 | + | 9 15 2 0 0 0 0 |
| − | 9 16 1 0 0 0 0 | + | 9 16 1 0 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 16 20 2 0 0 0 0 | + | 16 20 2 0 0 0 0 |
| − | 19 21 2 0 0 0 0 | + | 19 21 2 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 0 0 0 0 |
| − | 10 15 1 0 0 0 0 | + | 10 15 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | M CHG 1 5 1 | + | M CHG 1 5 1 |
| − | S SKP | + | S SKP 7 |
| − | CAS_RN 13270-60-5 | + | CAS_RN 13270-60-5 |
| − | NAME Petunidin | + | NAME Petunidin |
| + | ID PR100450 | ||
| + | FORMULA C16H13O7 | ||
| + | EXACTMASS 317.06612777 | ||
| + | AVERAGEMASS 317.27022 | ||
| + | SMILES COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2 | ||
M END | M END | ||
Latest revision as of 16:44, 14 January 2011
ACD/Labs08070914172D 23 25 0 0 0 0 0 0 0 0 2 V2000 20.2380 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5173 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9518 -5.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2380 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -5.4904 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 19.5139 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6725 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9587 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0794 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7932 -7.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2311 -7.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6759 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3863 -5.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9621 -3.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0759 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3621 -5.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3932 -4.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1035 -5.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3621 -7.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6483 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6483 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3656 -7.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9276 -5.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 5 1 S SKP 7 CAS_RN 13270-60-5 NAME Petunidin ID PR100450 FORMULA C16H13O7 EXACTMASS 317.06612777 AVERAGEMASS 317.27022 SMILES COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2 M END
