CDP-DG(18:3(9,11,15)-OH(13)/18:2(9Z,12Z)) Mrv1652309172102112D 70 71 0 0 1 0 999 V2000 -3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -1.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -1.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 0.7835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 0.7734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 1.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 2.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 0.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4162 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5902 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3350 0.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0815 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2239 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9380 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6521 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0475 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7616 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4757 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3007 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0148 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7289 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4430 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1571 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8712 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 6 52 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 4 1 0 0 0 0 21 22 1 0 0 0 0 21 19 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 26 1 1 0 0 0 29 30 1 0 0 0 0 29 7 1 6 0 0 0 30 31 1 0 0 0 0 30 8 1 6 0 0 0 31 9 1 1 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > HMDB0291478 > hmdb > [H][C@@](COC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC > InChI=1S/C48H79N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-44(54)65-40(36-62-43(53)32-28-24-21-19-16-17-20-23-27-31-39(52)30-26-6-4-2)37-63-68(58,59)67-69(60,61)64-38-41-45(55)46(56)47(66-41)51-35-34-42(49)50-48(51)57/h6,9-10,12-13,20,23,26-27,31,34-35,39-41,45-47,52,55-56H,3-5,7-8,11,14-19,21-22,24-25,28-30,32-33,36-38H2,1-2H3,(H,58,59)(H,60,61)(H2,49,50,57)/b10-9-,13-12-,23-20+,26-6+,31-27+/t39?,40-,41-,45-,46-,47-/m1/s1 > WWLUVUWKFGVLRE-OASNCSPGSA-N > C48H79N3O16P2 > 1016.113 > 1015.493557472 > 13 > 148 > 109.24273631540287 > 0 > 6 > 0 > 0 > {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid > 5.99 > 8.294605088333334 > -5.34 > 0 > 2 > -2 > 3.2716312742549207 > 1.8633081435711825 > -0.020776618524604662 > 283.5 > 265.713 > 41 > 0 > 4.69e-03 g/l > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid > 0 > HMDB0291478 > CDP-DG(18:3(9,11,15)-OH(13)/18:2(9Z,12Z)) $$$$