Mrv1572004261615482D 74 74 0 0 1 0 999 V2000 -1.6500 -11.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -11.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -18.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -19.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -18.9591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6625 -18.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -19.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -20.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 -20.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -21.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -21.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7086 -21.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2500 -18.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -17.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -19.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -19.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -19.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -22.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 -20.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 -21.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -20.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -21.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -20.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -18.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -20.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -18.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -21.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -21.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -21.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -21.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -8.9565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -11.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -11.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -11.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -18.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -19.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -21.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 -21.9275 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 2 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 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 12 1 0 0 0 0 65 14 1 0 0 0 0 66 18 1 0 0 0 0 67 20 1 0 0 0 0 37 68 1 6 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 44 73 1 1 0 0 0 45 74 1 1 0 0 0 M END > CHEM039266 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(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)C1([H])O > InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12+,20-18+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > OUZMDNVZLWWNFQ-LCQRHUEBSA-N > C45H84O16P2 > 943.099 > 942.523460621 > 11 > 147 > 104.96629592962245 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.60 > 9.924921205333336 > -5.16 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 242.07790000000008 > 42 > 0 > 6.46e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:0/18:2(9Z,12Z)) $$$$