Mrv1572004261607012D 91 92 0 0 1 0 999 V2000 22.0649 2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5731 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7881 6.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9010 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6076 6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7205 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 5.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0483 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7550 5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5566 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0828 4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8844 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9024 4.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3927 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2302 3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5731 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0498 3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 -2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2618 -2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9340 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4258 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5415 4.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0979 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3611 4.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5897 0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8528 4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2618 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6723 4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7536 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1641 5.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4258 2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9836 5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9175 3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 5.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5897 4.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2949 5.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8434 12.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0382 12.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0979 7.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4092 7.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5888 11.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9175 6.9177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3458 11.8943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0903 11.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7866 6.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7536 5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5256 12.6995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.3469 12.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6747 12.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7268 11.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8954 11.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 10.8735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4799 11.8405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4588 7.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9340 5.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9799 13.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7667 13.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1685 10.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9107 9.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2356 8.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4092 11.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9800 10.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6062 6.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 8.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4941 10.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2453 6.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0560 11.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0649 9.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5731 8.9996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7370 10.4191 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.4092 0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2122 1.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7370 -0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7040 -1.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2453 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3776 2.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4092 -3.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1145 -1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9175 -0.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 4.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0814 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4423 1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6062 2.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7370 3.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5897 7.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 12.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8291 13.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1703 12.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8801 11.2212 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 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 2 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 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 40 39 2 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 6 0 0 0 46 39 1 0 0 0 0 47 37 1 0 0 0 0 48 38 1 0 0 0 0 49 45 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 53 46 2 0 0 0 0 54 46 1 0 0 0 0 54 52 2 0 0 0 0 55 40 1 0 0 0 0 51 55 1 6 0 0 0 55 52 1 0 0 0 0 56 47 2 0 0 0 0 57 48 2 0 0 0 0 49 58 1 6 0 0 0 59 50 1 0 0 0 0 60 52 1 0 0 0 0 65 41 1 0 0 0 0 65 47 1 0 0 0 0 66 42 1 0 0 0 0 67 43 1 0 0 0 0 44 68 1 1 0 0 0 68 48 1 0 0 0 0 69 45 1 0 0 0 0 69 51 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 66 1 0 0 0 0 71 70 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 67 1 0 0 0 0 72 70 1 0 0 0 0 73 5 1 0 0 0 0 74 7 1 0 0 0 0 75 11 1 0 0 0 0 76 13 1 0 0 0 0 77 17 1 0 0 0 0 78 18 1 0 0 0 0 79 19 1 0 0 0 0 80 21 1 0 0 0 0 81 22 1 0 0 0 0 82 23 1 0 0 0 0 83 26 1 0 0 0 0 84 28 1 0 0 0 0 85 32 1 0 0 0 0 86 34 1 0 0 0 0 44 87 1 1 0 0 0 45 88 1 1 0 0 0 49 89 1 1 0 0 0 90 50 1 0 0 0 0 51 91 1 1 0 0 0 M END > CHEM036352 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O > InChI=1S/C52H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17-19,21-23,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5+,13-11+,19-17+,22-21+,23-18+,28-26+,34-32+/t44-,45-,49+,50?,51-/m1/s1 > WBSOVHAXQXGTNF-HZJIUJFSSA-N > C52H83N3O15P2 > 1052.19 > 1051.529942981 > 13 > 155 > 114.60798950278422 > 0 > 6 > 0 > 0 > {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 7.27 > 10.656495105216827 > -5.94 > 0 > 2 > -2 > 3.345513630017093 > 2.553078641791931 > 1.7769640264368 > 264.25999999999993 > 296.24719999999985 > 43 > 0 > 1.21e-03 g/l > [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > CDP-DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) $$$$