Mrv1652310031619562D 82 82 0 0 1 0 999 V2000 5.7427 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8484 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 9.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2247 10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 9.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4452 10.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 10.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8215 10.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 11.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4183 10.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 11.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 10.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 10.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 11.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 9.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 10.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 8.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 9.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 7.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 7.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 7.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 6.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 6.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 6.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 6.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 5.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 3.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 2.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2088 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -0.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6157 -1.7091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8857 -0.3059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8324 3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 4.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -1.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -2.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -2.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -3.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -3.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -0.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 3.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -3.1123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 0.6295 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 11.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 11.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 12.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 11.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 11.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 10.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 10.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 8.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 9.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 7.9207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -2.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -2.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 0.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 -1.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -1.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -0.1500 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 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 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 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 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 51 43 1 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 6 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 11 1 0 0 0 0 67 12 1 0 0 0 0 68 13 1 0 0 0 0 69 14 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 74 22 1 0 0 0 0 75 24 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > BMDB0009992 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11-14,17-19,21-22,24,39,42-47,50-53H,3-10,15-16,20,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > SCAYNZFOGSGBQW-HVQBOBDRSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 104.58557508856586 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.56 > 9.728293565333335 > -5.30 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.81e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009992 > PIP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) $$$$