Mrv1652310031619532D 72 72 0 0 1 0 999 V2000 16.0813 17.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 15.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3242 18.2012 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 14.6618 17.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 14.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9047 18.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 13.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2423 17.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 12.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4852 17.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 12.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8228 17.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 11.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9174 16.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 11.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2550 16.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3496 15.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1067 14.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2013 14.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5389 13.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6335 12.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 10.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9711 12.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 11.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 10.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4033 10.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 9.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4979 10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 9.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8355 9.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 8.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 8.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 8.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2677 8.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 7.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 6.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 4.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1321 5.7440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3623 7.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 6.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 2.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9740 2.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6627 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 3.0064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9906 3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8101 3.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1194 7.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 7.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8266 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 1.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1214 3.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 4.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 5.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 5.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 7.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9838 4.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 6.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 4.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 5.0883 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3906 18.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 17.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4979 16.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6872 14.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 5.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6462 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7936 2.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 3.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 2.9117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 4.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6297 3.7634 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 20 1 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 52 44 1 0 0 0 0 45 53 1 1 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 39 66 1 1 0 0 0 67 42 1 0 0 0 0 43 68 1 1 0 0 0 69 44 1 0 0 0 0 45 70 1 1 0 0 0 71 46 1 0 0 0 0 47 72 1 1 0 0 0 M END > BMDB0009905 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11-,18-17-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > WCMFLJINGZIEAR-XMSPCANMSA-N > C47H87O13P > 891.174 > 890.588429859 > 9 > 148 > 104.65374039599544 > 0 > 6 > 0 > 0 > [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.95 > 10.937624566666667 > -6.42 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 240.4070000000001 > 42 > 0 > 3.35e-04 g/l > (2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009905 > PI(22:2(13Z,16Z)/16:0) $$$$