CDP-DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)-OH(18R)) Mrv1652309162121372D 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 -11.0500 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7641 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4782 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6206 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3347 0.7695 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 -7.1910 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9051 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6192 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4442 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1583 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8724 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6974 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1256 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9506 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6647 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3789 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0930 -0.3281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.0930 0.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8071 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5212 -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 49 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 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > HMDB0290877 > hmdb > [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(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)CCC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC > InChI=1S/C48H79N3O16P2/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-43(53)62-36-40(65-44(54)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-39(52)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/h9-10,12,14-16,21-22,24-25,34-35,39-41,45-47,52,55-56H,3-8,11,13,17-20,23,26-33,36-38H2,1-2H3,(H,58,59)(H,60,61)(H2,49,50,57)/b10-9-,15-12-,16-14-,24-21-,25-22-/t39-,40-,41-,45-,46-,47-/m1/s1 > WXKRJAISFCEVAM-CTISEXCVSA-N > C48H79N3O16P2 > 1016.113 > 1015.493557472 > 13 > 148 > 107.77918578571737 > 0 > 6 > 0 > 0 > {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 6.02 > 8.138697628333333 > -5.34 > 0 > 2 > -2 > 3.271636504252781 > 1.8634368055614825 > -0.010778637515561629 > 283.50000000000006 > 265.867 > 41 > 0 > 4.66e-03 g/l > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > HMDB0290877 > CDP-DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)-OH(18R)) $$$$