Mol:FLIJ1ANR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.8465 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -0.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8224 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 0.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 -1.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 0.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5601 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 1.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.5667 1.3302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.5667 0.7490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.6307 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 -2.8724 0.0000 C 0 0 0 0 0 0 0 0 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
9 5 1 0 0 0 0
8 10 1 0 0 0 0
10 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 10 2 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
8 17 1 0 0 0 0
7 18 2 0 0 0 0
19 16 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 1 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
27 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
13 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 OCH3
M SVB 1 37 3.3613 -2.0787
S SKP 8
ID FLIJ1ANR0001
KNApSAcK_ID C00009797
NAME 4-O-alpha-Cadinylangolensin
CAS_RN 75917-91-8
FORMULA C31H40O4
EXACTMASS 476.29265976799996
AVERAGEMASS 476.6469
SMILES [C@@](C)(C2)(Oc(c3)ccc(C(C(c(c4)ccc(OC)c4)C)=O)c(O)3)C(C(C(C2)C(C)C)1)CCC(C)=C1
M END
