Mrv1572004261615402D 80 80 0 0 1 0 999 V2000 9.6795 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 13.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4960 7.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 13.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 8.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6187 8.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 14.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9249 9.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 14.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4146 10.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 15.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7208 10.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 15.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2105 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 16.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3939 11.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8836 11.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 12.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 13.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 16.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 14.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 17.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 15.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 17.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 16.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 18.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9443 16.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 18.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 17.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 19.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7402 18.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 19.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0464 18.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 20.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6381 21.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 20.9780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3926 19.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 19.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2559 23.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 24.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 23.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 24.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 24.9281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8416 23.6013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8823 20.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 19.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 23.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 25.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 22.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 24.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 25.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 26.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 26.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 22.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 21.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 20.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 22.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8423 20.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 25.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 23.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9023 26.2550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 22.2744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.2919 9.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 7.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 9.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5374 10.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0877 10.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1898 12.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7402 12.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6795 13.3762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 21.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 24.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0202 25.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 22.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 25.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 24.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 23.9075 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 2 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 2 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 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 53 45 1 0 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 1 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 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 20 1 0 0 0 0 73 21 1 0 0 0 0 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 78 45 1 0 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > CHEM039239 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-18,20-21,39,42-47,50-53H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5+,13-11+,18-17+,21-20+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > OXBDQZJHLRKLND-XXPHZIFLSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.67322670297017 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.75 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.67e-03 g/l > [(1R,3S)-3-{[(2R)-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/22:4(10Z,13Z,16Z,19Z)) $$$$