Mol:FL1DA9NC0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 66 0 0 0 0 0 0 0 0999 V2000
5.3238 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -1.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -2.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -3.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -2.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -3.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -3.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 1.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 3.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 3.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -1.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
6 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 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
9 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 20 1 0 0 0 0
25 26 1 0 0 0 0
12 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 28 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
29 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 42 1 0 0 0 0
47 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 50 1 0 0 0 0
55 56 1 0 0 0 0
22 57 1 0 0 0 0
57 34 1 0 0 0 0
39 58 1 0 0 0 0
11 59 1 0 0 0 0
59 60 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 59 60
M SBL 1 1 65
M SMT 1 OCH3
M SBV 1 65 -7.4178 5.9839
S SKP 8
ID FL1DA9NC0012
KNApSAcK_ID C00008122
NAME 2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin
CAS_RN 154879-10-4
FORMULA C51H46O9
EXACTMASS 802.31418307
AVERAGEMASS 802.90554
SMILES c(c2Cc(c3)c(O)c(Cc(c4)ccc(O)c4Cc(c(O)6)c(c(c(OC)c(Cc(c7)c(ccc7)O)6)C(CCc(c5)cccc5)=O)O)cc3)c(ccc(O)2)Cc(c1O)cccc1
M END
