Mrv1572004261615432D 76 76 0 0 1 0 999 V2000 4.3488 13.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 13.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 13.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 13.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 14.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 13.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 15.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 12.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 15.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 13.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 16.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 12.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 16.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3242 12.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 17.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 13.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2843 13.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4589 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8479 15.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0225 15.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 16.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 18.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5860 17.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 18.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 17.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 19.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 18.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 19.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 19.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 20.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7132 20.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 20.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 20.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 21.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 21.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 23.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 24.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 23.3393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4836 22.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 21.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 26.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4183 27.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 25.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 26.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 27.2412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3097 25.8446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8726 22.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 21.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 26.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 27.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 24.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 26.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5254 28.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 29.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 29.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 24.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 23.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 22.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 24.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8403 22.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 28.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 25.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 28.6378 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 24.4480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 13.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 11.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 14.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8953 13.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 23.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2247 26.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 27.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 25.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 27.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 26.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 26.0192 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 2 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 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 16 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 11 1 0 0 0 0 67 13 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 39 70 1 1 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 46 75 1 1 0 0 0 47 76 1 1 0 0 0 M END > CHEM039250 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O > InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,39,42-47,50-53H,3-10,12,14-16,19-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,18-17+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > LTEJCCMXPPUMAK-MBWHWUJQSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 109.03644723392706 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.94 > 10.814058535333333 > -5.42 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 251.2799000000001 > 44 > 0 > 3.69e-03 g/l > [(1R,3S)-3-{[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/22:2(13Z,16Z)) $$$$