Mrv1652310031619542D 68 68 0 0 1 0 999 V2000 -2.4862 14.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2279 14.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 14.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5589 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6425 16.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 16.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 16.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 16.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 17.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 17.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3882 17.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 17.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 18.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 18.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 19.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 18.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 19.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 20.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 19.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 20.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 20.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 21.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 21.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 21.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6321 21.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 22.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7157 22.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 23.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 23.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 23.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 23.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 25.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 26.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 25.7638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2872 24.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 24.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 28.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 29.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 28.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 28.9036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8277 29.5726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6829 28.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6182 24.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 24.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 28.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 30.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 27.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 28.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 30.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 31.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 31.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 26.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 25.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 24.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 27.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 25.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 30.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 27.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 30.9942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 26.7294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 26.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 29.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 30.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 27.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 29.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 28.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 28.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 35 62 1 1 0 0 0 63 38 1 0 0 0 0 64 39 1 0 0 0 0 65 40 1 0 0 0 0 41 66 1 1 0 0 0 42 67 1 1 0 0 0 43 68 1 1 0 0 0 M END > BMDB0009946 > bmdb > [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C43H84O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h35,38-43,46-49H,3-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > FKUKFDBBDBZQON-ODUFBJAGSA-N > C43H84O16P2 > 919.077 > 918.523460621 > 11 > 145 > 102.79057289675514 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.03 > 9.759627188666665 > -5.10 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 230.6427000000001 > 42 > 0 > 7.32e-03 g/l > [(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009946 > PIP(18:0/16:0) $$$$