Mol:FL7AACGL0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.6972 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 0.2526 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0841 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 0.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 -1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 -0.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -0.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -1.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0378 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -0.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
32 30 1 0 0 0 0
30 8 1 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 -5.9225 5.4242
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SBV 2 46 -5.3059 5.0525
S SKP 8
ID FL7AACGL0011
KNApSAcK_ID C00006666
NAME Seranin
CAS_RN 64963-53-7
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES Oc(c(O)5)ccc(c5)c(c3OC(O4)C(C(O)C(C4CO)O)O)[o+1]c(c1)c(c3)c(cc1OC(C(O)2)OC(CO)C(O)C2O)O
M END
