Mol:LBGPIpkk:p:20000BC02:20000BC02
61 60 0 0 0 0 0 0 0 0999 V2000 -6.4103 -1.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -1.3299 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -2.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8972 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 1.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7293 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8972 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 2 6 2 0 7 1 1 0 8 4 1 0 8 9 1 0 9 10 1 0 8 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 12 31 1 0 13 32 1 0 17 33 1 0 21 34 1 0 25 35 1 0 29 36 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 37 55 1 0 38 56 1 0 42 57 1 0 46 58 1 0 50 59 1 0 54 60 1 0 61 54 1 0 11 55 1 0 10 31 1 0
A 7 myo-Inositol S SKP 5 ID LBGPIpkk:ppppppppp:20000BC02:20000BC02:01 FORMULA C54H111O6P EXACTMASS 886.811827794 AVERAGEMASS 887.429301 SMILES C(COC(COP(OC)(O)=O)COCCC(CCCC(CCCC(CCCC(C)CCCC(C)C)C)C)C)C(CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C M END
