Ketcher 05062016042D 1 1.00000 0.00000 0 109113 0 1 0 999 V2000 33.2897 -21.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9104 -22.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8886 -22.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3885 -23.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7195 -24.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8058 -23.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2952 -21.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7074 -21.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1671 -22.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2162 -22.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 -21.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 -20.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3752 -21.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9379 -20.2589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.1458 -19.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0083 -23.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9358 -25.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8492 -24.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5185 -25.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0185 -26.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0403 -26.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0573 -23.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3141 -23.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0698 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0698 -23.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2037 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3377 -24.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4717 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6056 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6056 -23.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4718 -23.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4718 -22.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3377 -21.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4717 -26.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7396 -25.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8737 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0076 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0076 -26.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8737 -23.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7871 -26.3405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4562 -27.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9562 -27.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9781 -27.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8737 -26.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1415 -24.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4095 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4095 -23.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -26.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -23.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5435 -25.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6774 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8115 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8115 -26.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6774 -26.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5435 -26.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6774 -23.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6774 -27.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9454 -24.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0794 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2134 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2134 -23.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0794 -23.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0794 -22.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0794 -26.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3474 -25.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7019 -24.8405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6154 -25.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 -26.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 -26.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 -25.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 -24.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 -23.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 -23.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 -23.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 -24.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -23.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -24.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 -23.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 -24.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -24.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -25.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -24.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9454 -21.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9454 -20.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0794 -20.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8114 -20.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3377 -20.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -22.5753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -22.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -21.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -20.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -20.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -19.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -22.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 -20.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -20.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -18.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6965 -20.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6910 -20.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2788 -21.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0978 -19.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1088 -19.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5155 -19.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9278 -18.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5101 -18.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3346 -17.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9169 -18.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3291 -17.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 2 6 1 0 0 0 7 8 2 0 0 0 3 7 1 6 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 9 2 0 0 0 14 15 1 0 0 0 12 14 1 0 0 0 18 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 17 21 1 0 0 0 22 23 2 0 0 0 18 22 1 6 0 0 24 25 2 0 0 0 24 26 1 0 0 0 29 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 28 2 0 0 0 37 36 1 0 0 0 37 38 1 0 0 0 39 36 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 40 44 1 0 0 0 38 44 1 0 0 0 47 46 1 0 0 0 47 48 1 0 0 0 49 46 2 0 0 0 48 50 1 0 0 0 53 52 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 57 52 2 0 0 0 55 58 1 0 0 0 61 60 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 65 60 2 0 0 0 68 67 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 67 71 1 0 0 0 72 73 2 0 0 0 68 72 1 6 0 0 75 74 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 79 74 2 0 0 0 81 82 2 0 0 0 81 83 1 0 0 0 80 81 1 0 0 0 78 80 1 0 0 0 67 74 1 0 0 0 66 72 1 0 0 0 61 66 1 1 0 0 85 86 2 0 0 0 85 87 1 0 0 0 84 85 1 0 0 0 64 84 1 0 0 0 59 60 1 0 0 0 53 59 1 6 0 0 51 52 1 0 0 0 47 51 1 1 0 0 45 46 1 0 0 0 37 45 1 6 0 0 35 36 1 0 0 0 29 35 1 1 0 0 33 88 1 0 0 0 27 28 1 0 0 0 26 27 1 0 0 0 17 24 1 0 0 0 16 22 1 0 0 0 10 16 1 1 0 0 2 9 1 0 0 0 1 7 1 0 0 0 75 89 1 6 0 0 91 90 1 0 0 0 91 92 1 0 0 0 92 93 1 0 0 0 93 94 1 0 0 0 95 90 2 0 0 0 94 96 2 0 0 0 89 90 1 0 0 0 91 97 1 6 0 0 94 98 1 0 0 0 99 1 1 1 0 0 99100 1 0 0 0 100101 2 0 0 0 100102 1 0 0 0 99103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 104106 2 0 0 0 105107 2 0 0 0 106108 1 0 0 0 107109 1 0 0 0 108109 2 0 0 0 M END > CHEBI:80131 > apelin-13 > A 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. > 3 > QRPRLSHKGPMPF; Q-R-P-R-L-S-H-K-G-P-M-P-F; L-Gln-L-Arg-L-Pro-L-Arg-L-Leu-L-Ser-L-His-L-Lys-L-Gly-L-Pro-L-Met-L-Pro-L-Phe; Gln-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe; apelin-13 peptide; apelin 13 > L-glutaminyl-L-arginyl-L-prolyl-L-arginyl-L-leucyl-L-seryl-L-histidyl-L-lysylglycyl-L-prolyl-L-methionyl-L-prolyl-L-phenylalanine > C69H111N23O16S > 1550.850 > 1549.82999 > 0 > N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)O)CC=5C=CC=CC5 > InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 > XXCCRHIAIBQDPX-PEWBXTNBSA-N > 217082-58-1 > 217082-58-1 > C15855 > 15486224; 24755525; 27258138; 29178631; 29336478; 29691838; 29857005; 30036660; 30122837; 30142367; 30296470; 30731113; 30964192; 31121196; 31199948; 31231491; 31255353; 31385138; 31486512; 31502009; 31513835; 31595589; 31637897; 31821012; 31932110; 31965512; 32207519; 32271399; 32368015 $$$$