Mrv1572004261616232D 74 74 0 0 1 0 999 V2000 4.4830 -3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9705 -6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -3.5501 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 3.1562 -4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8477 -7.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0312 -7.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -4.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7250 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -4.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9085 -8.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -5.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6023 -8.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -5.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7857 -8.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -5.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 -9.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -7.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 -9.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3568 -10.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 -8.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5402 -10.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -9.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 -11.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -9.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 -11.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -10.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -12.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -12.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -14.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -13.3911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4576 -11.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -15.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 -16.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -14.9537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2443 -16.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -16.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6410 -11.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 -11.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -14.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -16.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -15.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -16.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -18.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 -18.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -17.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -18.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 -12.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -13.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -11.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 -14.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -13.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -17.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -16.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -14.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -17.7095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -17.6075 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -13.6269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -6.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -4.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -13.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -15.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -16.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -15.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -14.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -15.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -17.0971 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 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 1 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 35 68 1 1 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 40 1 0 0 0 0 41 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 M END > CHEM039396 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=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)C1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h17-18,35,38-43,46-48H,3-16,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b18-17+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > BNNROWKZFPFCIC-AQLXFDMPSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.16077620683004 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.00 > 9.274139500666667 > -4.14 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.63220000000013 > 43 > 0 > 7.25e-02 g/l > [(1S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:1(9Z)/16:0) $$$$