Mrv1652310031620002D 80 80 0 0 1 0 999 V2000 2.6090 -3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9110 -5.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0593 -7.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -3.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3022 -7.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -3.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2076 -8.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4505 -8.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3559 -9.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5988 -9.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -5.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -7.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -7.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5042 -10.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -8.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -9.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7471 -10.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 -10.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6525 -11.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -11.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8954 -12.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -11.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8008 -12.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -12.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 -13.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -12.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 -14.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -15.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 -16.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -15.4987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1101 -13.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 -14.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 -17.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -18.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -18.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6622 -17.5739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3179 -19.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -18.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3530 -14.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -13.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -17.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -18.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -18.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -19.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -20.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 -20.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -20.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -20.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -21.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -15.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -15.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -14.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 -16.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -19.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 -19.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -16.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -19.9397 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -20.4129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -16.1544 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -2.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -3.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -4.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -6.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 -15.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 -17.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 -19.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -18.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -17.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -18.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -19.7505 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 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 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 51 43 1 0 0 0 0 44 52 1 6 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 1 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 17 1 0 0 0 0 73 18 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 44 77 1 1 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010140 > 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])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C47H89O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-18,39,42-47,50-52H,3-10,12,14-16,19-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,18-17-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > JKYGRLXBPMBDJP-BYTYZHKESA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 113.8638197637501 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 10.690492503999998 > -4.84 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 262.1528000000001 > 46 > 0 > 1.51e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010140 > PIP2(22:2(13Z,16Z)/16:0) $$$$