Mol:FL7AAGGL0072
From Metabolomics.JP
(Difference between revisions)
(Created page with "FL7AAGGL0072.mol ChemDraw12051215253D 52 58 0 0 0 0 0 0 0 0999 V2000 0.1950 0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.825...") |
|||
Line 1: | Line 1: | ||
− | |||
− | |||
+ | |||
+ | Copyright: ARM project http://www.metabolome.jp/ | ||
52 58 0 0 0 0 0 0 0 0999 V2000 | 52 58 0 0 0 0 0 0 0 0999 V2000 | ||
0.1950 0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 | 0.1950 0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
Line 114: | Line 114: | ||
45 1 1 0 | 45 1 1 0 | ||
M CHG 1 8 1 | M CHG 1 8 1 | ||
− | S SKP | + | S SKP 9 |
+ | AUTODRAW FALSE | ||
ID FL7AAGGL0072 | ID FL7AAGGL0072 | ||
+ | KNApSAcK_ID | ||
+ | NAME Pyranodelphinin C | ||
+ | CAS_RN 487021-50-1 | ||
FORMULA C35H35O17 | FORMULA C35H35O17 | ||
EXACTMASS 727.187424694 | EXACTMASS 727.187424694 |
Latest revision as of 15:28, 5 December 2012
Copyright: ARM project http://www.metabolome.jp/ 52 58 0 0 0 0 0 0 0 0999 V2000 0.1950 0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 2.0626 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 2.0625 -7.9733 O 0 3 0 0 0 5 0 0 0 0 0 0 -1.9485 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 1.6501 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 3.3000 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 4.1250 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 1.6500 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 2.0625 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.8876 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 3.3000 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -3.3000 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -4.1250 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -0.2666 -6.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -1.7173 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -1.0480 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -1.2604 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -1.0480 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -1.7173 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -1.5050 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -2.6897 7.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -2.2956 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.5046 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 -1.1358 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 0.3271 -4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 0.9096 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 0.2404 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 0.4527 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 0.2404 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 0.9096 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 0.6973 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 0.8909 -3.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 1.2272 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 0.6969 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 3 5 1 0 3 6 1 0 4 7 1 0 4 8 2 0 5 9 2 0 5 10 1 0 6 11 2 0 7 12 2 0 7 13 1 0 8 9 1 0 9 14 1 0 10 15 1 0 10 16 2 0 11 15 1 0 11 17 1 0 12 18 1 0 13 19 2 0 14 20 2 0 16 20 1 0 17 21 2 0 17 22 1 0 18 23 2 0 18 24 1 0 19 23 1 0 19 25 1 0 20 26 1 0 21 27 1 0 22 28 2 0 23 29 1 0 27 30 2 0 28 30 1 0 30 31 1 0 34 33 1 1 34 35 1 0 35 36 1 0 37 36 1 0 37 38 1 1 38 33 1 1 33 39 1 0 38 40 1 0 37 41 1 0 36 42 1 0 32 34 1 0 44 45 1 0 45 46 1 1 46 47 1 1 48 47 1 1 48 49 1 0 49 44 1 0 44 50 1 0 49 51 1 0 47 43 1 0 48 52 1 0 32 43 1 0 45 1 1 0 M CHG 1 8 1 S SKP 9 AUTODRAW FALSE ID FL7AAGGL0072 KNApSAcK_ID NAME Pyranodelphinin C CAS_RN 487021-50-1 FORMULA C35H35O17 EXACTMASS 727.187424694 AVERAGEMASS 727.6422 SMILES C(O4)(c(c7)ccc(O)c7)=Cc(c53)c(c(c(c6)cc(O)c(O)c6O)[o+1]c3cc(cc45)O)OC(C1O)OC(COC(C2O)OC(C(O)C2O)C)C(O)C(O)1 M END