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Mol:FL7AACGL0009 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
42 46 0 0 0 0 0 0 0 0999 V2000<br />
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1.3992 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.8322 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
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0.3395 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.0298 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.6581 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.9543 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.4463 0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.8180 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.5217 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.9069 0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.6321 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
3.0722 -0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.5746 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.0019 -3.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.4144 -2.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
1 2 1 0 0 0 0<br />
2 3 2 0 0 0 0<br />
3 4 1 0 0 0 0<br />
4 5 2 0 0 0 0<br />
5 6 1 0 0 0 0<br />
6 1 2 0 0 0 0<br />
4 7 1 0 0 0 0<br />
7 8 2 0 0 0 0<br />
8 9 1 0 0 0 0<br />
9 10 2 0 0 0 0<br />
10 5 1 0 0 0 0<br />
9 11 1 0 0 0 0<br />
11 12 2 0 0 0 0<br />
12 13 1 0 0 0 0<br />
13 14 2 0 0 0 0<br />
14 15 1 0 0 0 0<br />
15 16 2 0 0 0 0<br />
16 11 1 0 0 0 0<br />
14 17 1 0 0 0 0<br />
1 18 1 0 0 0 0<br />
3 19 1 0 0 0 0<br />
8 20 1 0 0 0 0<br />
15 21 1 0 0 0 0<br />
22 23 1 0 0 0 0<br />
23 24 1 1 0 0 0<br />
24 25 1 1 0 0 0<br />
26 25 1 1 0 0 0<br />
26 27 1 0 0 0 0<br />
27 22 1 0 0 0 0<br />
22 28 1 0 0 0 0<br />
27 29 1 0 0 0 0<br />
26 30 1 0 0 0 0<br />
23 20 1 0 0 0 0<br />
32 31 1 1 0 0 0<br />
32 33 1 0 0 0 0<br />
33 34 1 0 0 0 0<br />
34 35 1 0 0 0 0<br />
35 36 1 1 0 0 0<br />
36 31 1 1 0 0 0<br />
36 37 1 0 0 0 0<br />
31 38 1 0 0 0 0<br />
32 39 1 0 0 0 0<br />
33 40 1 0 0 0 0<br />
28 35 1 0 0 0 0<br />
25 41 1 0 0 0 0<br />
41 42 1 0 0 0 0<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 41 42<br />
M SBL 1 1 45<br />
M SMT 1 CH2OH<br />
M SBV 1 45 -7.5944 4.8627<br />
S SKP 8<br />
ID FL7AACGL0009<br />
KNApSAcK_ID C00006661<br />
NAME Cyanidin 3-neohesperidoside;Cyanidin 3-(2-rhamnosylglucoside)<br />
CAS_RN 54947-80-7<br />
FORMULA C27H31O15<br />
EXACTMASS 595.166295322<br />
AVERAGEMASS 595.52604<br />
SMILES Oc(c(O)1)ccc(c(c3OC(O5)C(C(C(C5CO)O)O)OC(C4O)OC(C)C(C4O)O)[o+1]c(c2c3)cc(O)cc2O)c1<br />
M END<br />
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