Structure #1 Mrv0541 02241222482D 76 78 0 0 0 0 999 V2000 1.9758 -5.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3084 -4.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6409 -5.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8959 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2058 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4844 -9.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9133 -9.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 -8.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -7.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8849 -7.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -6.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -5.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -6.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8850 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -6.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -6.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -7.5897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -8.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -5.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -6.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -6.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -5.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -9.3536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -9.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4547 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 61 67 1 0 0 0 0 67 68 1 0 0 0 0 69 70 1 0 0 0 0 70 62 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 69 1 0 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > YMDB00959 > YMDB > CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1 > GBMJOTOUUWGTIA-FUMULLQGSA-N > C47H86N7O18P3S > 1162.208 > 1161.496289209 > 18 > 122.60599075724213 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.20 > 2.719593205033646 > -4.29 > 1 > 3 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 383.8599999999999 > 284.17339999999996 > 44 > 0 > 6.00e-02 g/l > 3-hydroxycerotyl-coa > 0 > YMDB00959 > (S)-3-hydroxyhexacosanoyl-CoA > (S)-3-hydroxyhexacosanoyl-Coenzyme A; 3-hydroxycerotyl-CoA; 3-hydroxycerotyl-coenzyme A; beta-hydroxycerotyl-CoA; beta-hydroxycerotyl-coenzyme A $$$$