Mrv0541 02231220412D 69 72 0 0 1 0 999 V2000 13.6667 -8.8473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4736 -8.6758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0536 -8.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3391 -8.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8092 -7.9221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6297 -8.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5106 -9.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3311 -9.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0867 -9.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8012 -8.8153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6246 -8.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0536 -7.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1817 -7.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6246 -7.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5549 -9.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3391 -7.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6411 -9.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3967 -7.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -8.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9886 -7.5668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8171 -8.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1602 -6.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7957 -7.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3948 -10.3069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.1484 -10.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7303 -9.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0592 -11.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2347 -11.4629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3209 -12.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0552 -11.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4142 -11.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5012 -19.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4149 -18.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0823 -18.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9961 -17.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6635 -17.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5773 -16.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2448 -15.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1585 -14.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8259 -14.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7397 -13.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6535 -12.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9192 -13.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5602 -13.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5797 -14.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4048 -14.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2424 -17.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8337 -20.1158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 -22.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2355 -21.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6543 -22.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -21.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -21.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2525 -21.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9199 -20.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0777 -21.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4988 -21.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6566 -21.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8314 -21.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -21.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6736 -21.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 -23.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 -22.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4079 -23.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1499 -20.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 -21.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 -22.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4126 -20.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 -20.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 49 1 0 0 0 0 53 50 2 0 0 0 0 62 51 1 0 0 0 0 64 51 1 0 0 0 0 63 52 1 0 0 0 0 65 52 1 0 0 0 0 66 52 1 0 0 0 0 58 53 1 0 0 0 0 57 54 2 0 0 0 0 55 54 1 0 0 0 0 61 55 2 0 0 0 0 60 56 1 0 0 0 0 59 56 2 0 0 0 0 59 57 1 0 0 0 0 68 57 1 0 0 0 0 60 58 2 0 0 0 0 69 58 1 0 0 0 0 67 62 1 0 0 0 0 67 63 1 0 0 0 0 48 55 1 0 0 0 0 M END > FDB023947 > foodb > OC(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)C(=O)NCCC(=O)NCCSC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C > InChI=1S/C41H62N7O17P3S/c1-25(13-14-28-27(3)12-9-16-40(28,4)5)10-8-11-26(2)20-31(50)69-19-18-43-30(49)15-17-44-38(53)35(52)41(6,7)22-62-68(59,60)65-67(57,58)61-21-29-34(64-66(54,55)56)33(51)39(63-29)48-24-47-32-36(42)45-23-46-37(32)48/h8,10-11,13-14,20,23-24,29,33-35,39,51-52H,9,12,15-19,21-22H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b11-8+,14-13+,25-10+,26-20+/t29-,33-,34-,35?,39-/m1/s1 > GREHPZMOJNYZIO-QXBAZQDESA-N > C41H62N7O17P3S > 1049.954 > 1049.313573819 > 17 > 101.44141744643787 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 2.21 > -1.5041641112996842 > -3.51 > 1 > 4 > -4 > 2.678771179858151 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 257.35510000000005 > 25 > 0 > 3.27e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB023947 > Retinoyl CoA $$$$