Mol:FL5FAAGI0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-3.3529 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5623 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5623 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3794 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -0.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 -1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 -1.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -1.1987 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
3 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 27 1 1 0 0 0
32 33 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
29 36 1 0 0 0 0
31 20 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 1 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 37 1 0 0 0 0
38 43 1 0 0 0 0
39 44 1 0 0 0 0
40 45 1 0 0 0 0
33 37 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 46 47
M SBL 1 1 50
M SMT 1 CH2OH
M SBV 1 50 -7.6351 4.3401
S SKP 8
ID FL5FAAGI0005
KNApSAcK_ID C00005808
NAME Ikarisoside B
CAS_RN 113558-10-4
FORMULA C32H38O15
EXACTMASS 662.221070546
AVERAGEMASS 662.6351199999999
SMILES c(O4)(c(C(C(=C4c(c5)ccc(c5)O)OC(O3)C(C(O)C(O)C3C)OC(O2)C(C(C(O)C2CO)O)O)=O)1)c(CC=C(C)C)c(O)cc1O
M END
