Mol:LBST03020008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
6.2793 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2793 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 0.2768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5472 1.2768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4133 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 1.5858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4133 -1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2793 -1.7232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1928 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 2.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8620 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8401 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1491 -0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 -0.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5019 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3620 -2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3838 -2.7177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7890 0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 -2.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 -3.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
1 6 1 0 0 0 0
4 7 1 6 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
5 9 1 0 0 0 0
3 10 2 0 0 0 0
11 12 1 0 0 0 0
5 13 1 6 0 0 0
14 15 1 0 0 0 0
12 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
12 20 1 0 0 0 0
9 15 1 0 0 0 0
15 21 1 1 0 0 0
19 24 1 1 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
11 23 1 0 0 0 0
23 25 2 0 0 0 0
23 26 2 0 0 0 0
11 10 1 4 0 0 0
14 27 2 0 0 0 0
S SKP 5
ID LBST03020008
FORMULA C22H32O4S
EXACTMASS 392.202130202
AVERAGEMASS 392.55308
SMILES C(C4)[C@@H]([C@]([C@H]14)(CCCC1=CC(C=23)S(CC2CC[C@@H](C3)O)(=O)=O)C)[C@H](C)C=O
M END
