Mrv1572004261615302D 70 70 0 0 1 0 999 V2000 17.3693 12.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 15.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5766 12.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 14.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3785 13.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 14.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5858 13.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 13.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3877 14.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 13.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5950 14.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 12.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3969 15.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 12.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6042 15.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 11.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0098 15.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2171 15.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6227 14.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8208 14.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 11.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 13.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4245 12.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 10.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8300 12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 10.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0282 11.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 9.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4337 10.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4705 8.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6319 10.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 8.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0374 9.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 7.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8392 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4429 5.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 6.6857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2355 8.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 7.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7156 3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5165 3.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1436 3.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7453 4.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3724 4.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1732 4.8409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0282 8.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 8.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4868 2.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0885 2.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 3.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 4.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8004 5.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4245 6.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2580 6.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 8.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2355 5.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 6.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4021 5.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8300 6.2281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.0006 14.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9914 16.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2079 14.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0190 16.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0374 6.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2877 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3173 3.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 4.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 5.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9741 5.0391 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 16 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 21 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 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 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 41 49 1 6 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 11 1 0 0 0 0 61 13 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 37 64 1 1 0 0 0 65 40 1 0 0 0 0 41 66 1 1 0 0 0 67 42 1 0 0 0 0 68 43 1 0 0 0 0 69 44 1 0 0 0 0 45 70 1 1 0 0 0 M END > CHEM039193 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40-45,48-52H,3-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b13-11+,18-17+/t37-,40?,41-,42?,43?,44?,45-/m1/s1 > UBIJOILSMSXSSU-HUEBVDCUSA-N > C45H83O13P > 863.12 > 862.557129731 > 9 > 142 > 100.2260612277499 > 0 > 6 > 0 > 0 > [(2R)-2-(hexadecanoyloxy)-3-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.61 > 10.04848723666667 > -6.16 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 231.2050000000001 > 40 > 0 > 5.92e-04 g/l > (2R)-2-(hexadecanoyloxy)-3-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:2(11Z,14Z)/16:0) $$$$