Mrv0541 02251207142D 68 68 0 0 1 0 999 V2000 -12.6855 0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0231 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2660 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1714 0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4143 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3197 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5626 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4680 -2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6163 -3.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 -3.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -3.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -2.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -1.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -3.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7616 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -2.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -3.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -2.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -4.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -5.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -6.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -6.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -7.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -6.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -7.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -6.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -4.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.4343 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 0.8770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5724 1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 2.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 3.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 2.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 1.0409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6989 0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -0.1065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -0.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.3031 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 9 8 1 4 0 0 0 9 10 2 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 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 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 32 31 1 4 0 0 0 32 33 2 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 41 40 1 4 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 21 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 21 66 1 6 0 0 0 51 67 1 6 0 0 0 58 68 1 6 0 0 0 M END > FDB027208 > foodb > [H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-19,21-23,39,42-47,50-53H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > SHJWDUGSPVAPPV-CSDMGBHBSA-N > C47H82O16P2 > 965.0919 > 964.5078096 > 11 > 105.44388927510522 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.57 > 9.728293565333335 > -5.30 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000007 > 41 > 0 > 4.83e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027208 > PIP(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) $$$$