Mol:PR100343
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs08070914192D | + | ACD/Labs08070914192D |
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− | 32 35 0 0 1 0 0 0 0 0 2 V2000 | + | 32 35 0 0 1 0 0 0 0 0 2 V2000 |
− | 19.5843 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5843 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.5843 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5843 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.2981 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2981 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.8705 -4.6658 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 18.8705 -4.6658 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 20.4153 -6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.4153 -6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.8705 -6.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.8705 -6.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0119 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0119 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.2946 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2946 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.1533 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1533 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.1257 -6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1257 -6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.1533 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1533 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7257 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7257 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0119 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0119 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.4395 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4395 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.1222 -7.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1222 -7.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8360 -6.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8360 -6.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.4395 -6.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4395 -6.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7257 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7257 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4429 -5.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4429 -5.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.7257 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7257 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8291 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8291 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5464 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5464 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8429 -5.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8429 -5.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.7257 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7257 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.4395 -7.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4395 -7.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4395 -3.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4395 -3.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.0119 -4.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.0119 -4.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5395 -7.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5395 -7.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8222 -8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8222 -8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.2636 -6.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2636 -6.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.2533 -8.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2533 -8.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.1119 -9.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1119 -9.2727 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 1 0 0 0 0 | + | 1 3 1 0 0 0 0 |
− | 1 4 2 0 0 0 0 | + | 1 4 2 0 0 0 0 |
− | 2 5 1 0 0 0 0 | + | 2 5 1 0 0 0 0 |
− | 2 6 2 0 0 0 0 | + | 2 6 2 0 0 0 0 |
− | 3 7 2 0 0 0 0 | + | 3 7 2 0 0 0 0 |
− | 3 8 1 0 0 0 0 | + | 3 8 1 0 0 0 0 |
− | 4 9 1 0 0 0 0 | + | 4 9 1 0 0 0 0 |
− | 10 5 1 1 0 0 0 | + | 10 5 1 1 0 0 0 |
− | 6 11 1 0 0 0 0 | + | 6 11 1 0 0 0 0 |
− | 7 12 1 0 0 0 0 | + | 7 12 1 0 0 0 0 |
− | 8 13 2 0 0 0 0 | + | 8 13 2 0 0 0 0 |
− | 9 14 1 0 0 0 0 | + | 9 14 1 0 0 0 0 |
− | 10 15 1 0 0 0 0 | + | 10 15 1 0 0 0 0 |
− | 10 16 1 0 0 0 0 | + | 10 16 1 0 0 0 0 |
− | 11 17 1 0 0 0 0 | + | 11 17 1 0 0 0 0 |
− | 12 18 2 0 0 0 0 | + | 12 18 2 0 0 0 0 |
− | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
− | 14 20 2 0 0 0 0 | + | 14 20 2 0 0 0 0 |
− | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
− | 16 22 1 0 0 0 0 | + | 16 22 1 0 0 0 0 |
− | 16 23 1 6 0 0 0 | + | 16 23 1 6 0 0 0 |
− | 17 24 2 0 0 0 0 | + | 17 24 2 0 0 0 0 |
− | 17 25 1 0 0 0 0 | + | 17 25 1 0 0 0 0 |
− | 18 26 1 0 0 0 0 | + | 18 26 1 0 0 0 0 |
− | 20 27 1 0 0 0 0 | + | 20 27 1 0 0 0 0 |
− | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
− | 21 29 1 1 0 0 0 | + | 21 29 1 1 0 0 0 |
− | 22 30 1 1 0 0 0 | + | 22 30 1 1 0 0 0 |
− | 28 31 1 1 0 0 0 | + | 28 31 1 1 0 0 0 |
− | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
− | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
− | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
− | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | M CHG 1 4 1 | + | M CHG 1 4 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 142506-26-1 | + | CAS_RN 142506-26-1 |
− | NAME Ideain | + | NAME Ideain |
+ | ID PR100343 | ||
+ | FORMULA C21H21O11 | ||
+ | EXACTMASS 449.108386514 | ||
+ | AVERAGEMASS 449.38484 | ||
+ | SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 | ||
M END | M END |
Latest revision as of 16:44, 14 January 2011
ACD/Labs08070914192D 32 35 0 0 1 0 0 0 0 0 2 V2000 19.5843 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5843 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2981 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8705 -4.6658 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 20.4153 -6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8705 -6.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0119 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2946 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1533 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1257 -6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1533 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7257 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0119 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4395 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1222 -7.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8360 -6.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4395 -6.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7257 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4429 -5.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7257 -5.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8291 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5464 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8429 -5.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7257 -5.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4395 -7.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4395 -3.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0119 -4.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5395 -7.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2636 -6.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2533 -8.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1119 -9.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 1 0 0 0 22 30 1 1 0 0 0 28 31 1 1 0 0 0 29 32 1 0 0 0 0 9 11 2 0 0 0 0 13 18 1 0 0 0 0 20 24 1 0 0 0 0 22 28 1 0 0 0 0 M CHG 1 4 1 S SKP 7 CAS_RN 142506-26-1 NAME Ideain ID PR100343 FORMULA C21H21O11 EXACTMASS 449.108386514 AVERAGEMASS 449.38484 SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 M END