Mrv0541 02251205542D 68 68 0 0 1 0 999 V2000 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8644 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.2604 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6104 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7210 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5775 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4025 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7525 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5335 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0098 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 38 37 1 4 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 23 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 47 49 2 0 0 0 0 47 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 58 64 1 0 0 0 0 51 64 1 0 0 0 0 64 65 1 0 0 0 0 23 66 1 1 0 0 0 51 67 1 6 0 0 0 58 68 1 6 0 0 0 M END > FDB027174 > foodb > [H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,18,21,39,42-47,50-53H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > UMWNZJFAORLGMW-CSDMGBHBSA-N > C47H88O16P2 > 971.1395 > 970.554759792 > 11 > 109.27592858103336 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icosanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.96 > 10.814058535333333 > -5.43 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 251.27990000000005 > 44 > 0 > 3.59e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icosanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027174 > PIP(18:2(9Z,12Z)/20:0) $$$$