Mol:FL64DBGM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-0.8595 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -0.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3370 0.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -1.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 2.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -0.8021 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 1 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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
6 19 1 0 0 0 0
2 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
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 17 1 0 0 0 0
24 18 1 0 0 0 0
7 39 1 6 0 0 0
39 40 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
14 43 1 0 0 0 0
43 44 1 0 0 0 0
35 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 OCH3
M SBV 1 43 -8.0568 4.7850
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 ^CH2OH
M SBV 2 45 -8.0188 5.7297
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 OCH3
M SBV 3 47 -7.0536 5.2728
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 45 46
M SBL 4 1 49
M SMT 4 ^CH2OH
M SBV 4 49 -8.0188 5.7297
S SKP 8
ID FL64DBGM0001
KNApSAcK_ID C00008980
NAME Eruberin C
CAS_RN 90146-70-6
FORMULA C31H42O15
EXACTMASS 654.252370674
AVERAGEMASS 654.65618
SMILES C(O)(C(O)1)C(C(Oc(c5C)c(c(c(c53)C(OC)CC(c(c4)ccc(c4)OC)O3)OC(O2)C(C(C(C2CO)O)O)O)C)OC(CO)1)O
M END
