Mol:Capsaicin
From Metabolomics.JP
ACD/Labs12010713272D 22 22 0 0 0 0 0 0 0 0 1 V2000 23.5055 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5055 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3536 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3536 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2018 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2018 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0500 -4.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0500 -7.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6573 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8091 -5.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9609 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1127 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9609 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2645 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4164 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5682 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8718 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0236 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1755 -4.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0236 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8982 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 18 19 1 0 0 0 0 7 22 1 0 0 0 0 S SKP 5 ID Capsaicin FORMULA C18H27NO3 EXACTMASS 305.199093735 AVERAGEMASS 305.41192 SMILES CC(C)C=CCCCCC(=O)NCc(c1)cc(OC)c(O)c1 M END
