Mrv1572004261618442D 71 70 0 0 1 0 999 V2000 12.5500 8.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6763 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4554 7.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5816 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6983 7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8246 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6037 6.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7299 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 6.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9729 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7520 5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8782 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9949 5.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1212 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 4.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0265 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1432 4.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7237 4.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 3.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6070 2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8499 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 3.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 6.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 5.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 3.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 6.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3202 3.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4968 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 7.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 5.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 3.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 4.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 5.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 3.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 5.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 4.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 2.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 5.0938 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4144 5.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5407 1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3325 5.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 3.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 3.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 5.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 2.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 3.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7016 1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 3.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 6.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 3.6186 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 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 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 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 2 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 43 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 45 37 1 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 43 48 1 6 0 0 0 49 45 2 0 0 0 0 50 46 2 0 0 0 0 53 41 1 0 0 0 0 53 45 1 0 0 0 0 54 40 1 0 0 0 0 55 42 1 0 0 0 0 44 56 1 1 0 0 0 56 46 1 0 0 0 0 57 51 1 0 0 0 0 57 52 2 0 0 0 0 57 54 1 0 0 0 0 57 55 1 0 0 0 0 58 11 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 64 19 1 0 0 0 0 65 21 1 0 0 0 0 66 22 1 0 0 0 0 67 23 1 0 0 0 0 68 26 1 0 0 0 0 69 28 1 0 0 0 0 43 70 1 6 0 0 0 44 71 1 1 0 0 0 M END > CHEM039870 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@@]([H])(O)CO)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,43-44,47-48H,3-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b13-11+,14-12+,19-17+,22-21+,23-18+,28-26+/t43-,44+/m0/s1 > YXFXRFOOFHHCFZ-CMCLCRMRSA-N > C46H79O10P > 823.102 > 822.541085742 > 6 > 136 > 94.93473494355169 > 0 > 3 > 0 > 0 > [(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid > 8.31 > 12.322070899333333 > -7.00 > 0 > 0 > -1 > 13.641245576372423 > 1.8907737771908404 > -2.9689647678483633 > 148.82 > 238.81650000000008 > 42 > 0 > 8.14e-05 g/l > (2S)-2,3-dihydroxypropoxy((2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid > 0 > PG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) $$$$