Mrv1652310031619572D 82 82 0 0 1 0 999 V2000 6.4018 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8439 10.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 9.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0431 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 8.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6702 9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0982 9.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 7.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 9.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 8.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 8.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 8.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 9.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 9.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 10.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 11.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 11.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 12.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 11.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 8.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 11.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 8.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 11.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 8.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 7.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 6.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 7.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8256 9.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 7.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 3.4604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4497 2.6595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4589 3.6892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6264 9.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 8.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 1.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 3.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 4.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 1.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 0.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 5.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 8.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 5.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 6.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 2.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 4.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 1.6299 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 5.0621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 6.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 8.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 8.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 10.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 11.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 12.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 12.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 12.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 11.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 10.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 7.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 1.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 1.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 3.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 2.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 4.2612 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 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 24 2 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 2 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 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 11 1 0 0 0 0 67 13 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 20 1 0 0 0 0 71 21 1 0 0 0 0 72 24 1 0 0 0 0 73 25 1 0 0 0 0 74 29 1 0 0 0 0 75 31 1 0 0 0 0 39 76 1 1 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 > BMDB0010029 > bmdb > [H]C(CCCCC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-53H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > NSWPGCYYQQRJIP-IVZXRMACSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 104.68864282316306 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.69 > 9.728293565333335 > -5.34 > 0 > 1 > -3 > 1.9166523982504997 > 1.075680349808799 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000013 > 41 > 0 > 4.37e-03 g/l > [(1R,2R,3S)-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0010029 > PIP(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) $$$$