Mol:FL7ADINS0001
From Metabolomics.JP
(Difference between revisions)
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29 32 0 0 0 0 0 0 0 0999 V2000 | 29 32 0 0 0 0 0 0 0 0999 V2000 | ||
-2.1431 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -2.1431 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
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M CHG 1 5 1 | M CHG 1 5 1 | ||
− | S SKP | + | S SKP 9 |
+ | AUTODRAW FALSE | ||
ID FL7ADINS0001 | ID FL7ADINS0001 | ||
+ | KNApSAcK_ID | ||
+ | NAME Vitisidin A | ||
+ | CAS_RN 300817-31-6 | ||
FORMULA C20H15O9 | FORMULA C20H15O9 | ||
EXACTMASS 399.071607078 | EXACTMASS 399.071607078 |
Latest revision as of 15:40, 5 December 2012
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1431 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 0.6360 0.0000 O 0 3 0 0 0 3 0 0 0 0 0 0 -2.8597 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -1.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 1.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 0.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 3 6 1 0 3 7 1 0 4 8 1 0 4 9 1 0 5 10 2 0 6 8 2 0 8 11 1 0 9 12 2 0 10 12 1 0 10 13 1 0 12 14 1 0 13 15 2 0 13 16 1 0 15 17 1 0 16 18 2 0 17 19 2 0 18 19 1 0 19 20 1 0 9 21 1 0 21 22 1 0 22 11 1 0 21 23 2 0 22 24 2 0 23 25 1 0 18 26 1 0 17 27 1 0 27 28 1 0 26 29 1 0 M CHG 1 5 1 S SKP 9 AUTODRAW FALSE ID FL7ADINS0001 KNApSAcK_ID NAME Vitisidin A CAS_RN 300817-31-6 FORMULA C20H15O9 EXACTMASS 399.071607078 AVERAGEMASS 399.3277 SMILES COc(c1)c(O)c(OC)cc1c([o+1]2)c(O)c(C(=CO)4)c(c3OC(=O)4)c(cc(O)c3)2 M END