Mrv1652310031619562D 76 76 0 0 1 0 999 V2000 -0.7436 12.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6040 8.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 11.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 12.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2772 8.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 12.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4606 8.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 11.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9503 7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 11.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1338 7.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 10.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6234 7.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 10.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8069 7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 9.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2965 6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 8.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4800 6.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 9.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 6.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 9.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6428 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 9.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 5.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 8.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 6.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 4.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 3.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 4.1320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 6.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 2.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 2.1223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6714 3.2450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0730 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 5.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 3.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 3.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 0.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 1.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 5.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 4.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 5.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 3.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 4.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 1.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 4.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 0.9995 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 4.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 13.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 13.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 12.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 10.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 9.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 8.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 4.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 3.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 2.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.7553 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 2 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 1 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 43 51 1 6 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 5 1 0 0 0 0 65 7 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 19 1 0 0 0 0 37 70 1 1 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > BMDB0009996 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(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)CCCCCCCCCCCCCCCCC > InChI=1S/C45H82O16P2/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/h5,7,11,13,17,19,37,40-45,48-51H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,13-11-,19-17-/t37-,40?,41?,42?,43-,44-,45+/m1/s1 > ARPCPTKGABXFQO-ZJSIWEAQSA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 103.12172099780221 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.53 > 9.562999548666665 > -5.15 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.1945000000001 > 41 > 0 > 6.69e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009996 > PIP(18:3(9Z,12Z,15Z)/18:0) $$$$