Mrv0541 02251208042D 64 66 0 0 1 0 999 V2000 3.6571 -13.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -13.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -13.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -13.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 -14.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -14.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 -15.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -14.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 -15.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6993 -15.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1842 -16.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0047 -16.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4896 -16.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3403 -15.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1607 -15.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4963 -14.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6457 -15.9122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -15.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9511 -16.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7715 -16.4072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2565 -17.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9209 -17.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0770 -16.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5619 -17.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3824 -17.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8673 -18.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5318 -18.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6878 -18.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1727 -18.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0234 -17.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2697 -17.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7770 -17.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3590 -16.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8740 -15.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2096 -15.2223 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.4559 -14.8867 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9633 -15.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5451 -14.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0602 -13.8012 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3928 -14.2861 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.7277 -13.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5753 -13.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9108 -12.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4259 -11.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6009 -11.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3459 -10.9279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0134 -10.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0134 -9.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6808 -10.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4655 -10.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0786 -11.2251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.5266 -11.8382 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6306 -10.6120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6917 -11.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5613 -10.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8939 -11.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2265 -10.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4814 -9.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0689 -9.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2438 -9.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4814 -8.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3064 -8.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7189 -9.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3064 -9.8884 0.0000 C 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 2 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 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 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 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 55 1 1 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 55 56 1 0 0 0 0 55 64 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 64 2 0 0 0 0 59 60 1 0 0 0 0 59 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 M CHG 4 36 -1 40 -1 52 -1 53 -1 M END > FDB029084 > foodb > CCCCC\C=C\CCCC[C@H](O)CC(=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/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h8-9,21-24,28-30,34,43,46-47H,4-7,10-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b9-8+/t23-,24+,28-,29-,30?,34+/m0/s1 > ZQDIAQJHDIPXDI-WCLGBGKHSA-J > C35H56N7O18P3S > 987.842 > 987.261538249 > 18 > 95.3058159507705 > 0 > 6 > -4 > 0 > 3-hydroxy-3-({2-[(2-{[(3S,8E)-3-hydroxytetradec-8-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-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 > 1.93 > -2.9771524316330207 > -2.60 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 395.1799999999999 > 225.5912 > 31 > 0 > 2.66e+00 g/l > 3-hydroxy-3-({2-[(2-{[(3S,8E)-3-hydroxytetradec-8-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > FDB029084 > (3S)-3-Hydroxy-cis-8-tetradecenoyl-CoA $$$$