Mol:BMMCBZ2PS661
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 1 0 0 0 0 0999 V2000
5.4641 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.8400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.8400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4641 2.3400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4641 3.3400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 3.8400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 3.3400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 21 1 6 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
10 21 1 0 0 0 0
14 15 1 0 0 0 0
10 17 1 4 0 0 0
12 19 1 6 0 0 0
13 20 1 1 0 0 0
11 18 1 1 0 0 0
15 22 1 0 0 0 0
6 1 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 6 0 0 0
8 9 3 0 0 0 0
4 16 1 0 0 0 0
S SKP 7
ID BMMCBZ2PS661
NAME (2S) -2- (4-Hydroxyphenyl) -2- [(2R,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) oxan-2-yl] oxyacetonitrile
CAS_RN 499-20-7
FORMULA C14H17NO7
EXACTMASS 311.100501903
AVERAGEMASS 311.28732
SMILES N#C[C@@H](OC(O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2)c(c1)ccc(O)c1
M END
