Mol:LBGPSccp:YS6CA0014:YS6CA0014:AS3PH0002
30 29 0 0 0 0 0 0 0 0999 V2000 -0.5050 -2.1212 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -2.9462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4364 -2.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -2.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -2.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 1.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 3.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -2.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -4.1835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 5 6 1 0 1 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 4 17 1 0 7 18 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 5 22 1 0 8 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0
M CHG 2 3 -1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 8 9 10 11 12 13 14 15 16 M SBL 1 1 30 M SMT 1 CH2OCO(CH2)4CH3 M SBV 1 30 0.0000 -1.3485 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 17 18 19 20 21 M SBL 2 2 14 15 M SMT 2 CH2CHCOO- M SBV 2 14 -0.8248 0.0000 M SBV 2 15 0.9393 -0.0001 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 9 22 23 24 25 26 27 28 29 30 M SBL 3 2 20 21 M SMT 3 CH3(CH2)4COOH^C M SBV 3 20 0.0000 -1.4649 M SBV 3 21 0.0000 1.3485 S SKP 5 ID LBGPSccp:YS6CA0014:YS6CA0014:AS3PH0002:01 FORMULA C18H32NO10P EXACTMASS 453.1763827589999 AVERAGEMASS 453.421181 SMILES CCCCCC(=O)OCC(OOC(=C)CCCC)COP([O-1])(=O)OCC(N)C([O-1])=O M END
