Untitled Document-8 Mrv1652305231919472D 57 61 0 0 0 0 999 V2000 -1.2088 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 1.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -2.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -1.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -0.6452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -3.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -3.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -4.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -4.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 4.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 4.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 4.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 -2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -2.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -3.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -3.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 2.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 4.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 3.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 3.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 4.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 4 21 1 0 0 0 0 21 11 2 0 0 0 0 14 22 1 0 0 0 0 16 22 2 0 0 0 0 6 23 1 0 0 0 0 23 19 2 0 0 0 0 1 24 1 0 0 0 0 24 9 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 2 30 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 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 42 44 2 0 0 0 0 40 7 1 0 0 0 0 35 17 1 0 0 0 0 13 25 1 0 0 0 0 12 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 3 56 1 0 0 0 0 8 52 1 0 0 0 0 18 48 1 0 0 0 0 M END > BMDB0000728 > bmdb > CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O > InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- > NGHBDJAOMFYFRP-PKXAPQLQSA-N > C39H38N4O14 > 786.7374 > 786.238451944 > 16 > 95 > 82.56543446824679 > 0 > 9 > 0 > 0 > 3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid > 1.17 > 2.8563711067788637 > -4.31 > 1 > 5 > -7 > 3.5752464051379174 > 3.2022260001958283 > 5.126686858369359 > 318.46 > 195.05500000000023 > 18 > 0 > 3.81e-02 g/l > 3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid > 0 > BMDB0000728 > Hydroxypropionic porphyrin III > b-Hydroxypropionic acid heptacarboxylic porphyrin III; beta-Hydroxypropionic acid heptacarboxylic porphyrin III $$$$