Mrv1652310031619532D 76 76 0 0 1 0 999 V2000 17.1861 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 5.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3934 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 5.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7990 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0063 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4118 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6192 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 4.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0247 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 4.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6745 3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8358 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6284 3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4671 4.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2229 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0155 2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6652 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2137 3.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0063 3.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6560 5.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2045 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4487 6.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6100 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6468 6.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 5.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2137 6.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 7.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0155 8.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6192 10.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4211 9.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4118 7.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4303 8.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1270 12.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3261 12.8444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3558 11.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7541 12.2499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7837 11.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9829 11.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2045 7.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0247 7.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6990 13.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0973 13.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1566 11.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9532 12.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0126 10.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8092 11.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 11.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8174 7.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4118 10.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6284 9.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4109 10.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6100 11.0610 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8450 1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 3.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2413 3.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 3.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4303 2.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6100 2.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6008 3.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9971 4.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2137 9.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8981 13.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5253 13.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5846 11.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5549 12.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2117 10.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 11.6555 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 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 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 2 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 6 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 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 27 1 0 0 0 0 69 29 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 M END > BMDB0009882 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(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)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,39,42-47,50-54H,3-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > UOVCVWSVYQEFSC-UNBFWJPASA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 102.81382508175177 > 0 > 6 > 0 > 0 > [(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.46 > 10.213781253333337 > -6.34 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 242.64020000000008 > 40 > 0 > 4.09e-04 g/l > (2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009882 > PI(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$