Mrv1572004261615482D 76 76 0 0 1 0 999 V2000 -3.0002 14.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 7.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 15.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 7.8518 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 7.5315 8.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 15.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 9.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 15.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 9.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 16.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5315 10.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 16.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0716 11.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 16.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 12.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 16.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 12.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 17.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 17.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6919 13.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 17.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4218 13.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 17.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 14.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 18.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6919 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 18.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 15.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 18.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 16.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 18.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5020 17.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6919 19.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 20.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5020 19.5451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3417 19.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 18.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3006 21.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4565 22.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 21.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0533 22.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8328 23.2645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8974 22.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0716 20.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4218 18.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9242 21.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2360 22.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3651 20.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4297 23.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0384 23.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4983 25.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5479 24.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 21.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8060 20.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 19.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7721 20.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7721 18.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9888 24.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 21.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7683 24.3447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 21.1042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 10.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 11.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0716 13.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4218 11.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 14.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7721 14.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 20.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0801 22.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6124 23.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7415 21.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2092 23.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 22.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 22.7244 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 2 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 68 24 1 0 0 0 0 69 26 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 74 43 1 0 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > CHEM039267 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=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/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/h12,14,18,20,24,26,37,40-45,48-51H,3-11,13,15-17,19,21-23,25,27-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12+,20-18+,26-24+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > KDKGDGWOVUFBBB-VSMKVVBASA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 104.02681573577956 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.55 > 9.562999548666665 > -5.16 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.1945000000001 > 41 > 0 > 6.51e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:0/18:3(6Z,9Z,12Z)) $$$$