Mrv0541 02251208112D 79 81 0 0 1 0 999 V2000 14.6200 -6.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -6.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 -6.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5308 -7.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0157 -7.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6801 -8.5796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4338 -8.9152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9265 -8.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3446 -9.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 -10.0008 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4970 -9.5159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.1621 -10.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3144 -10.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1349 -10.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6198 -11.2494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4448 -11.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6998 -12.0340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0323 -12.5190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0323 -13.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3649 -12.0340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5803 -12.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9672 -11.7369 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5192 -11.1239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4151 -12.3500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.3540 -11.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4844 -12.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1518 -11.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8193 -12.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5643 -13.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9768 -13.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8018 -13.7881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5643 -14.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7393 -14.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3268 -13.7881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7393 -13.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 -5.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0223 -5.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7170 -4.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0525 -4.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8965 -5.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5609 -5.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7405 -5.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4049 -6.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -7.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5844 -6.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 -7.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 -7.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 -8.3434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2723 -8.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -7.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 -9.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 -10.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 -11.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 -12.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -12.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -13.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8698 -14.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -14.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0191 -15.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 -16.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1685 -16.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -17.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -18.3774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1384 -18.2912 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -18.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4438 -18.8724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7793 -18.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9287 -19.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5931 -20.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7492 -19.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9823 -19.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4672 -19.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1619 -19.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 -18.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 -18.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 -17.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -17.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -18.0549 0.0000 O 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 2 4 1 0 0 0 0 2 36 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 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 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 2 0 0 0 0 43 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 48 49 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 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 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 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 72 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 69 71 2 0 0 0 0 72 73 1 1 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 M CHG 4 7 -1 11 -1 23 -1 24 -1 M END > FDB029204 > foodb > O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C\C\C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C44H69N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12,16,26-31,36-38,42,53,58-59H,3,9,11,13-15,17-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)/p-4/b6-4+,7-5+,10-8+,16-12+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1 > KONKGRIDBYMNKG-VSGWDHNFSA-J > C44H65N8O22P3S2 > 1215.079 > 1214.28676672 > 23 > 117.22604233216236 > 0 > 9 > -4 > 0 > 3-({2-[(2-{[(6E,9E,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxynonadeca-6,9,11,13-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > 0.62 > -4.801452682049819 > -3.40 > 1 > 3 > -5 > 1.7775672420106492 > 0.8090584452853564 > 9.130328366113016 > 495.79999999999995 > 284.36260000000004 > 39 > 0 > 5.18e-01 g/l > 3-({2-[(2-{[(6E,9E,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxynonadeca-6,9,11,13-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > FDB029204 > CoA-20-COOH-LTE4 $$$$