Mol:PBX00050
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | OpenBabel10130914012D | + | OpenBabel10130914012D |
− | + | ||
− | 20 21 0 0 0 0 0 0 0 0999 V2000 | + | 20 21 0 0 0 0 0 0 0 0999 V2000 |
− | 529.5620 -539.0387 0.0000 C 0 0 0 0 0 | + | 529.5620 -539.0387 0.0000 C 0 0 0 0 0 |
− | 401.6179 -690.5090 0.0000 C 0 0 0 0 0 | + | 401.6179 -690.5090 0.0000 C 0 0 0 0 0 |
− | 468.8232 -877.0471 0.0000 C 0 0 0 0 0 | + | 468.8232 -877.0471 0.0000 C 0 0 0 0 0 |
− | 663.9725 -912.1147 0.0000 C 0 0 0 0 0 | + | 663.9725 -912.1147 0.0000 C 0 0 0 0 0 |
− | 724.7113 -574.1062 0.0000 C 0 0 0 0 0 | + | 724.7113 -574.1062 0.0000 C 0 0 0 0 0 |
− | 791.9166 -760.6443 0.0000 C 0 0 0 0 0 | + | 791.9166 -760.6443 0.0000 C 0 0 0 0 0 |
− | 975.5104 -835.5193 0.0000 C 0 0 0 0 0 | + | 975.5104 -835.5193 0.0000 C 0 0 0 0 0 |
− | 961.0336-1033.2651 0.0000 C 0 0 0 0 0 | + | 961.0336-1033.2651 0.0000 C 0 0 0 0 0 |
− | 768.4926-1080.6038 0.0000 N 0 0 0 0 0 | + | 768.4926-1080.6038 0.0000 N 0 0 0 0 0 |
− | 1144.0000 -731.0000 0.0000 C 0 0 0 0 0 | + | 1144.0000 -731.0000 0.0000 C 0 0 0 0 0 |
− | 1318.7616 -824.6559 0.0000 C 0 0 0 0 0 | + | 1318.7616 -824.6559 0.0000 C 0 0 0 0 0 |
− | 1487.2507 -720.1359 0.0000 N 0 0 0 0 0 | + | 1487.2507 -720.1359 0.0000 N 0 0 0 0 0 |
− | 1325.0339-1022.8318 0.0000 O 0 0 0 0 0 | + | 1325.0339-1022.8318 0.0000 O 0 0 0 0 0 |
− | 1662.0123 -813.7918 0.0000 C 0 0 0 0 0 | + | 1662.0123 -813.7918 0.0000 C 0 0 0 0 0 |
− | 1830.5015 -709.2718 0.0000 C 0 0 0 0 0 | + | 1830.5015 -709.2718 0.0000 C 0 0 0 0 0 |
− | 1824.2291 -511.0959 0.0000 O 0 0 0 0 0 | + | 1824.2291 -511.0959 0.0000 O 0 0 0 0 0 |
− | 2005.2631 -802.9277 0.0000 O 0 0 0 0 0 | + | 2005.2631 -802.9277 0.0000 O 0 0 0 0 0 |
− | 1668.2847-1011.9677 0.0000 C 0 0 0 0 0 | + | 1668.2847-1011.9677 0.0000 C 0 0 0 0 0 |
− | 1499.7955-1116.4877 0.0000 C 0 0 0 0 0 | + | 1499.7955-1116.4877 0.0000 C 0 0 0 0 0 |
− | 1843.0463-1105.6237 0.0000 C 0 0 0 0 0 | + | 1843.0463-1105.6237 0.0000 C 0 0 0 0 0 |
− | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
− | 1 5 1 0 0 0 | + | 1 5 1 0 0 0 |
− | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
− | 3 4 2 0 0 0 | + | 3 4 2 0 0 0 |
− | 4 6 1 0 0 0 | + | 4 6 1 0 0 0 |
− | 4 9 1 0 0 0 | + | 4 9 1 0 0 0 |
− | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
− | 6 7 1 0 0 0 | + | 6 7 1 0 0 0 |
− | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
− | 7 10 1 0 0 0 | + | 7 10 1 0 0 0 |
− | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
− | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
− | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
− | 11 13 2 0 0 0 | + | 11 13 2 0 0 0 |
− | 12 14 1 0 0 0 | + | 12 14 1 0 0 0 |
− | 14 15 1 0 0 0 | + | 14 15 1 0 0 0 |
− | 14 18 1 0 0 0 | + | 14 18 1 0 0 0 |
− | 15 16 2 0 0 0 | + | 15 16 2 0 0 0 |
− | 15 17 1 0 0 0 | + | 15 17 1 0 0 0 |
− | 18 19 1 0 0 0 | + | 18 19 1 0 0 0 |
− | 18 20 1 0 0 0 | + | 18 20 1 0 0 0 |
− | S SKP | + | S SKP 6 |
− | NAME Indole-3-acetyl-L-valine | + | NAME Indole-3-acetyl-L-valine |
+ | ID PBX00050 | ||
+ | FORMULA C15H18N2O3 | ||
+ | EXACTMASS 274.131742452 | ||
+ | AVERAGEMASS 274.31510000000003 | ||
+ | SMILES CC(C)C(C(O)=O)NC(=O)Cc(c1)c(c2)c(ccc2)n1 | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 20 21 0 0 0 0 0 0 0 0999 V2000 529.5620 -539.0387 0.0000 C 0 0 0 0 0 401.6179 -690.5090 0.0000 C 0 0 0 0 0 468.8232 -877.0471 0.0000 C 0 0 0 0 0 663.9725 -912.1147 0.0000 C 0 0 0 0 0 724.7113 -574.1062 0.0000 C 0 0 0 0 0 791.9166 -760.6443 0.0000 C 0 0 0 0 0 975.5104 -835.5193 0.0000 C 0 0 0 0 0 961.0336-1033.2651 0.0000 C 0 0 0 0 0 768.4926-1080.6038 0.0000 N 0 0 0 0 0 1144.0000 -731.0000 0.0000 C 0 0 0 0 0 1318.7616 -824.6559 0.0000 C 0 0 0 0 0 1487.2507 -720.1359 0.0000 N 0 0 0 0 0 1325.0339-1022.8318 0.0000 O 0 0 0 0 0 1662.0123 -813.7918 0.0000 C 0 0 0 0 0 1830.5015 -709.2718 0.0000 C 0 0 0 0 0 1824.2291 -511.0959 0.0000 O 0 0 0 0 0 2005.2631 -802.9277 0.0000 O 0 0 0 0 0 1668.2847-1011.9677 0.0000 C 0 0 0 0 0 1499.7955-1116.4877 0.0000 C 0 0 0 0 0 1843.0463-1105.6237 0.0000 C 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 S SKP 6 NAME Indole-3-acetyl-L-valine ID PBX00050 FORMULA C15H18N2O3 EXACTMASS 274.131742452 AVERAGEMASS 274.31510000000003 SMILES CC(C)C(C(O)=O)NC(=O)Cc(c1)c(c2)c(ccc2)n1 M END