Showing NP-Card for [D-Asp3,ADMAdda5,Dha7]MC-LR (NP0007320)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:09:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [D-Asp3,ADMAdda5,Dha7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [D-Asp3,ADMAdda5,Dha7]MC-LR is found in Hapalosiphon. It was first documented in 2007 (PMID: 17908306). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)Mrv1652307012119513D 141142 0 0 0 0 999 V2000 -7.2494 -6.5737 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -5.6142 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -4.7968 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -4.1110 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.9496 1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -4.6682 0.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6967 -3.5669 -0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2272 -3.4847 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6945 -4.7327 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.7140 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -5.9261 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.3484 0.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -1.4158 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -0.9541 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -0.9640 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3126 -0.4764 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.1125 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9408 -0.6273 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.0119 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.6165 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.0659 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.1450 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -0.4667 1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9232 0.1422 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 -0.1590 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5246 -0.6575 -0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6818 -0.3549 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 -1.2939 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 -1.1144 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 0.0583 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9326 0.9698 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8143 0.7953 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 -0.8502 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -0.2601 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1834 -1.0177 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 0.9956 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 0.9565 0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 1.9162 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 2.0344 2.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 2.8515 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0329 3.6426 -0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8188 4.6082 -1.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1197 5.7206 -1.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4210 6.4702 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 7.6761 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 8.4138 0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 8.2925 -1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.6384 0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.3858 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 4.3584 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0387 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3597 2.0428 1.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1932 0.8751 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.0509 2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.6224 2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 2.2577 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 1.7092 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 2.5104 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.3409 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -0.0803 0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1387 0.7289 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0233 2.1699 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8353 0.5913 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -0.6208 -0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.8459 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 -2.0759 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -2.9337 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8699 -2.6913 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -4.2212 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 -5.4218 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -6.4818 -1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -7.1960 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 -6.7373 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 -4.7066 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -5.3623 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -5.2638 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -3.7124 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -2.5731 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -3.2415 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -6.8105 0.3072 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 12.8354 0.1718 -3.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 1.8869 -3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0156 1.5421 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1208 -0.7821 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9922 -2.1172 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3204 -0.6907 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.8325 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 2.3344 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 4.1474 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 2.8970 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 5.0478 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 4.0864 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 6.4139 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 5.3777 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 8.0440 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 9.3615 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 8.5229 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 8.5114 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 4.4674 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 1.8236 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 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0 0 0 0 61129 1 1 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 63135 1 0 0 0 0 64136 1 0 0 0 0 67137 1 1 0 0 0 68138 1 0 0 0 0 68139 1 0 0 0 0 68140 1 0 0 0 0 69141 1 0 0 0 0 M END 3D MOL for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)RDKit 3D 141142 0 0 0 0 0 0 0 0999 V2000 -7.2494 -6.5737 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -5.6142 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -4.7968 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -4.1110 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.9496 1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -4.6682 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -3.5669 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 -3.4847 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6945 -4.7327 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.7140 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -5.9261 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.3484 0.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -1.4158 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -0.9541 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -0.9640 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3126 -0.4764 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.1125 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9408 -0.6273 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.0119 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.6165 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.0659 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.1450 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -0.4667 1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9232 0.1422 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 -0.1590 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5246 -0.6575 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -0.3549 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 -1.2939 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 -1.1144 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 0.0583 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9326 0.9698 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8143 0.7953 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 -0.8502 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -0.2601 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1834 -1.0177 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 0.9956 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 0.9565 0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 1.9162 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 2.0344 2.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 2.8515 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0329 3.6426 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 4.6082 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 5.7206 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 6.4702 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 7.6761 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 8.4138 0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 8.2925 -1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.6384 0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.3858 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 4.3584 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0387 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 2.0428 1.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1932 0.8751 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.0509 2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.6224 2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 2.2577 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 1.7092 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 2.5104 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.3409 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -0.0803 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1387 0.7289 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0233 2.1699 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8353 0.5913 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -0.6208 -0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.8459 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 -2.0759 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -2.9337 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8699 -2.6913 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -4.2212 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 -5.4218 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -6.4818 -1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -7.1960 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 -6.7373 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 -4.7066 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -5.3623 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -5.2638 0.9433 H 0 0 0 0 0 0 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-1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 -1.7489 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9725 -3.5434 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -4.1817 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 34 35 1 0 34 36 2 0 17 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 40 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 52 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 59 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 70 71 2 0 70 2 1 0 32 27 1 0 1 72 1 0 1 73 1 0 3 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 6 11 80 1 0 12 81 1 0 15 82 1 6 16 83 1 0 16 84 1 0 16 85 1 0 17 86 1 6 18 87 1 0 19 88 1 0 21 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 24 96 1 0 25 97 1 6 26 98 1 0 26 99 1 0 28100 1 0 29101 1 0 30102 1 0 31103 1 0 32104 1 0 35105 1 0 35106 1 0 35107 1 0 37108 1 0 40109 1 6 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 51121 1 0 51122 1 0 52123 1 1 55124 1 0 56125 1 0 59126 1 6 60127 1 0 60128 1 0 61129 1 1 62130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 63135 1 0 64136 1 0 67137 1 1 68138 1 0 68139 1 0 68140 1 0 69141 1 0 M END 3D SDF for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)Mrv1652307012119513D 141142 0 0 0 0 999 V2000 -7.2494 -6.5737 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -5.6142 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -4.7968 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -4.1110 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.9496 1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -4.6682 0.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6967 -3.5669 -0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2272 -3.4847 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6945 -4.7327 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.7140 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -5.9261 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.3484 0.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -1.4158 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -0.9541 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -0.9640 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3126 -0.4764 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.1125 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9408 -0.6273 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.0119 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.6165 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.0659 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.1450 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -0.4667 1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9232 0.1422 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 -0.1590 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5246 -0.6575 -0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6818 -0.3549 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 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0 0 0 -2.6215 3.3858 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 4.3584 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0387 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3597 2.0428 1.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1932 0.8751 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.0509 2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.6224 2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 2.2577 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 1.7092 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 2.5104 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.3409 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -0.0803 0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1387 0.7289 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0233 2.1699 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8353 0.5913 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -0.6208 -0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.8459 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 -2.0759 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -2.9337 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8699 -2.6913 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -4.2212 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0 0 0 31 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 17 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 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 43 44 1 0 0 0 0 44 45 2 3 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 59 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 2 1 0 0 0 0 32 27 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 3 74 1 0 0 0 0 6 75 1 0 0 0 0 6 76 1 0 0 0 0 7 77 1 0 0 0 0 7 78 1 0 0 0 0 8 79 1 6 0 0 0 11 80 1 0 0 0 0 12 81 1 0 0 0 0 15 82 1 6 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 16 85 1 0 0 0 0 17 86 1 6 0 0 0 18 87 1 0 0 0 0 19 88 1 0 0 0 0 21 89 1 0 0 0 0 21 90 1 0 0 0 0 21 91 1 0 0 0 0 22 92 1 0 0 0 0 23 93 1 1 0 0 0 24 94 1 0 0 0 0 24 95 1 0 0 0 0 24 96 1 0 0 0 0 25 97 1 6 0 0 0 26 98 1 0 0 0 0 26 99 1 0 0 0 0 28100 1 0 0 0 0 29101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 35105 1 0 0 0 0 35106 1 0 0 0 0 35107 1 0 0 0 0 37108 1 0 0 0 0 40109 1 6 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 43114 1 0 0 0 0 43115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 0 0 0 0 47119 1 0 0 0 0 48120 1 0 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 52123 1 1 0 0 0 55124 1 0 0 0 0 56125 1 0 0 0 0 59126 1 6 0 0 0 60127 1 0 0 0 0 60128 1 0 0 0 0 61129 1 1 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 62132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 63135 1 0 0 0 0 64136 1 0 0 0 0 67137 1 1 0 0 0 68138 1 0 0 0 0 68139 1 0 0 0 0 68140 1 0 0 0 0 69141 1 0 0 0 0 M END > <DATABASE_ID> NP0007320 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1 > <INCHI_KEY> PEAMJSDEWPXKFC-ZXQKFZIYSA-N > <FORMULA> C48H70N10O13 > <MOLECULAR_WEIGHT> 995.145 > <EXACT_MASS> 994.512382354 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 141 > <JCHEM_AVERAGE_POLARIZABILITY> 105.98180849106083 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 1.00 > <JCHEM_LOGP> -2.4004768767932494 > <ALOGPS_LOGS> -5.10 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.6962333905868907 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.070401797329924 > <JCHEM_PKA_STRONGEST_BASIC> 10.84158124643029 > <JCHEM_POLAR_SURFACE_AREA> 368.99999999999994 > <JCHEM_REFRACTIVITY> 258.21080000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.98e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)RDKit 3D 141142 0 0 0 0 0 0 0 0999 V2000 -7.2494 -6.5737 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -5.6142 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -4.7968 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -4.1110 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.9496 1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -4.6682 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -3.5669 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 -3.4847 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6945 -4.7327 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.7140 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -5.9261 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.3484 0.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -1.4158 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -0.9541 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -0.9640 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3126 -0.4764 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.1125 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9408 -0.6273 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.0119 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.6165 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.0659 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.1450 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -0.4667 1.7323 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9232 0.1422 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 -0.1590 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5246 -0.6575 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -0.3549 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 -1.2939 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 -1.1144 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 0.0583 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9326 0.9698 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8143 0.7953 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 -0.8502 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -0.2601 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1834 -1.0177 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 0.9956 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 0.9565 0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 1.9162 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 2.0344 2.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 2.8515 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0329 3.6426 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 4.6082 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 5.7206 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 6.4702 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 7.6761 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 8.4138 0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 8.2925 -1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.6384 0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.3858 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 4.3584 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0387 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 2.0428 1.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1932 0.8751 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.0509 2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.6224 2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 2.2577 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 1.7092 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 2.5104 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 0.3409 -0.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -0.0803 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1387 0.7289 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0233 2.1699 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8353 0.5913 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -0.6208 -0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.8459 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 -2.0759 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -2.9337 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8699 -2.6913 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -4.2212 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 -5.4218 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -6.4818 -1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -7.1960 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 -6.7373 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 -4.7066 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -5.3623 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -5.2638 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -3.7124 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -2.5731 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -3.2415 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -6.8105 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -2.2414 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -1.8113 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -0.0518 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -1.2617 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 0.3328 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 0.5794 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -1.7057 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 1.1062 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -2.3687 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6679 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -2.3741 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 1.2087 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 -1.5508 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 0.4946 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5818 1.0473 2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 -0.5705 3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9747 0.9171 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -0.1885 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4224 -1.7655 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6224 -2.2121 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5878 -1.8680 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8354 0.1718 -3.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 1.8869 -3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0156 1.5421 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1208 -0.7821 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9922 -2.1172 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3204 -0.6907 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.8325 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 2.3344 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 4.1474 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 2.8970 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 5.0478 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 4.0864 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 6.4139 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 5.3777 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 8.0440 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 9.3615 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 8.5229 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 8.5114 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 4.4674 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 1.8236 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.2741 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 2.9835 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -0.1061 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 3.0656 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3450 0.4072 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1928 -1.1343 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5618 -0.0332 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 0.2904 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8431 2.7688 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0389 2.5588 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3644 2.3609 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6368 -0.3757 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4741 1.4292 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9430 0.7617 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 -0.3369 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 -3.0952 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8423 -2.6488 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 -1.7489 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9725 -3.5434 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -4.1817 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 34 35 1 0 34 36 2 0 17 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 40 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 52 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 59 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 70 71 2 0 70 2 1 0 32 27 1 0 1 72 1 0 1 73 1 0 3 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 6 11 80 1 0 12 81 1 0 15 82 1 6 16 83 1 0 16 84 1 0 16 85 1 0 17 86 1 6 18 87 1 0 19 88 1 0 21 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 24 96 1 0 25 97 1 6 26 98 1 0 26 99 1 0 28100 1 0 29101 1 0 30102 1 0 31103 1 0 32104 1 0 35105 1 0 35106 1 0 35107 1 0 37108 1 0 40109 1 6 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 51121 1 0 51122 1 0 52123 1 1 55124 1 0 56125 1 0 59126 1 6 60127 1 0 60128 1 0 61129 1 1 62130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 63135 1 0 64136 1 0 67137 1 1 68138 1 0 68139 1 0 68140 1 0 69141 1 0 M END PDB for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.249 -6.574 0.907 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.481 -5.614 0.385 0.00 0.00 C+0 HETATM 3 N UNK 0 -5.773 -4.797 1.320 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.579 -4.111 1.087 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.461 -2.950 1.571 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.423 -4.668 0.298 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.697 -3.567 -0.392 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.227 -3.485 -0.040 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.695 -4.733 0.545 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.166 -4.714 1.677 0.00 0.00 O+0 HETATM 11 O UNK 0 -0.772 -5.926 -0.144 0.00 0.00 O+0 HETATM 12 N UNK 0 -1.061 -2.348 0.843 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.007 -1.416 0.784 0.00 0.00 C+0 HETATM 14 O UNK 0 0.392 -0.954 1.890 0.00 0.00 O+0 HETATM 15 C UNK 0 0.637 -0.964 -0.465 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.313 -0.476 -1.509 0.00 0.00 C+0 HETATM 17 C UNK 0 1.689 0.113 -0.226 0.00 0.00 C+0 HETATM 18 C UNK 0 2.941 -0.627 0.213 0.00 0.00 C+0 HETATM 19 C UNK 0 4.044 0.012 0.548 0.00 0.00 C+0 HETATM 20 C UNK 0 5.271 -0.617 0.977 0.00 0.00 C+0 HETATM 21 C UNK 0 5.456 -2.066 1.101 0.00 0.00 C+0 HETATM 22 C UNK 0 6.329 0.145 1.289 0.00 0.00 C+0 HETATM 23 C UNK 0 7.595 -0.467 1.732 0.00 0.00 C+0 HETATM 24 C UNK 0 7.923 0.142 3.099 0.00 0.00 C+0 HETATM 25 C UNK 0 8.770 -0.159 0.839 0.00 0.00 C+0 HETATM 26 C UNK 0 8.525 -0.658 -0.570 0.00 0.00 C+0 HETATM 27 C UNK 0 9.682 -0.355 -1.450 0.00 0.00 C+0 HETATM 28 C UNK 0 10.707 -1.294 -1.543 0.00 0.00 C+0 HETATM 29 C UNK 0 11.819 -1.114 -2.324 0.00 0.00 C+0 HETATM 30 C UNK 0 11.945 0.058 -3.067 0.00 0.00 C+0 HETATM 31 C UNK 0 10.933 0.970 -2.967 0.00 0.00 C+0 HETATM 32 C UNK 0 9.814 0.795 -2.185 0.00 0.00 C+0 HETATM 33 O UNK 0 9.890 -0.850 1.371 0.00 0.00 O+0 HETATM 34 C UNK 0 11.028 -0.260 1.857 0.00 0.00 C+0 HETATM 35 C UNK 0 12.183 -1.018 2.409 0.00 0.00 C+0 HETATM 36 O UNK 0 11.107 0.996 1.839 0.00 0.00 O+0 HETATM 37 N UNK 0 1.278 0.957 0.839 0.00 0.00 N+0 HETATM 38 C UNK 0 0.276 1.916 0.922 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.336 2.034 2.042 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.186 2.852 -0.164 0.00 0.00 C+0 HETATM 41 C UNK 0 1.033 3.643 -0.535 0.00 0.00 C+0 HETATM 42 C UNK 0 0.819 4.608 -1.634 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.120 5.721 -1.363 0.00 0.00 C+0 HETATM 44 N UNK 0 0.421 6.470 -0.223 0.00 0.00 N+0 HETATM 45 C UNK 0 0.785 7.676 -0.386 0.00 0.00 C+0 HETATM 46 N UNK 0 1.307 8.414 0.696 0.00 0.00 N+0 HETATM 47 N UNK 0 0.664 8.293 -1.665 0.00 0.00 N+0 HETATM 48 N UNK 0 -1.272 3.638 0.362 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.622 3.386 0.157 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.408 4.358 -0.124 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.208 2.039 0.250 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.360 2.043 1.270 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.193 0.875 2.118 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.096 0.051 2.317 0.00 0.00 O+0 HETATM 55 O UNK 0 -2.976 0.622 2.765 0.00 0.00 O+0 HETATM 56 N UNK 0 -5.599 2.258 0.624 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.255 1.709 -0.471 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.452 2.510 -1.494 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.782 0.341 -0.682 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.875 -0.080 0.242 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.139 0.729 0.196 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.023 2.170 0.555 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.835 0.591 -1.154 0.00 0.00 C+0 HETATM 64 N UNK 0 -5.711 -0.621 -0.834 0.00 0.00 N+0 HETATM 65 C UNK 0 -5.721 -1.846 -1.517 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.780 -2.076 -2.366 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.710 -2.934 -1.373 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.870 -2.691 -2.288 0.00 0.00 C+0 HETATM 69 N UNK 0 -6.103 -4.221 -1.735 0.00 0.00 N+0 HETATM 70 C UNK 0 -6.373 -5.422 -1.052 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.550 -6.482 -1.747 0.00 0.00 O+0 HETATM 72 H UNK 0 -7.788 -7.196 0.207 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.344 -6.737 1.972 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.200 -4.707 2.275 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.845 -5.362 -0.451 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.743 -5.264 0.943 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.745 -3.712 -1.494 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.191 -2.573 -0.190 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.611 -3.241 -0.955 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.547 -6.811 0.307 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.815 -2.241 1.586 0.00 0.00 H+0 HETATM 82 H UNK 0 1.219 -1.811 -0.943 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.214 -0.052 -1.041 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.588 -1.262 -2.263 0.00 0.00 H+0 HETATM 85 H UNK 0 0.148 0.333 -2.145 0.00 0.00 H+0 HETATM 86 H UNK 0 1.940 0.579 -1.175 0.00 0.00 H+0 HETATM 87 H UNK 0 2.938 -1.706 0.253 0.00 0.00 H+0 HETATM 88 H UNK 0 3.976 1.106 0.482 0.00 0.00 H+0 HETATM 89 H UNK 0 5.672 -2.369 2.159 0.00 0.00 H+0 HETATM 90 H UNK 0 4.607 -2.668 0.784 0.00 0.00 H+0 HETATM 91 H UNK 0 6.316 -2.374 0.442 0.00 0.00 H+0 HETATM 92 H UNK 0 6.212 1.209 1.204 0.00 0.00 H+0 HETATM 93 H UNK 0 7.518 -1.551 1.892 0.00 0.00 H+0 HETATM 94 H UNK 0 7.007 0.495 3.606 0.00 0.00 H+0 HETATM 95 H UNK 0 8.582 1.047 2.978 0.00 0.00 H+0 HETATM 96 H UNK 0 8.472 -0.571 3.723 0.00 0.00 H+0 HETATM 97 H UNK 0 8.975 0.917 0.882 0.00 0.00 H+0 HETATM 98 H UNK 0 7.587 -0.189 -0.915 0.00 0.00 H+0 HETATM 99 H UNK 0 8.422 -1.766 -0.518 0.00 0.00 H+0 HETATM 100 H UNK 0 10.622 -2.212 -0.970 0.00 0.00 H+0 HETATM 101 H UNK 0 12.588 -1.868 -2.365 0.00 0.00 H+0 HETATM 102 H UNK 0 12.835 0.172 -3.673 0.00 0.00 H+0 HETATM 103 H UNK 0 11.001 1.887 -3.535 0.00 0.00 H+0 HETATM 104 H UNK 0 9.016 1.542 -2.123 0.00 0.00 H+0 HETATM 105 H UNK 0 13.121 -0.782 1.896 0.00 0.00 H+0 HETATM 106 H UNK 0 11.992 -2.117 2.369 0.00 0.00 H+0 HETATM 107 H UNK 0 12.320 -0.691 3.470 0.00 0.00 H+0 HETATM 108 H UNK 0 1.855 0.833 1.757 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.523 2.334 -1.064 0.00 0.00 H+0 HETATM 110 H UNK 0 1.426 4.147 0.397 0.00 0.00 H+0 HETATM 111 H UNK 0 1.813 2.897 -0.881 0.00 0.00 H+0 HETATM 112 H UNK 0 1.815 5.048 -1.951 0.00 0.00 H+0 HETATM 113 H UNK 0 0.438 4.086 -2.561 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.167 6.414 -2.259 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.136 5.378 -1.183 0.00 0.00 H+0 HETATM 116 H UNK 0 1.333 8.044 1.669 0.00 0.00 H+0 HETATM 117 H UNK 0 1.687 9.361 0.532 0.00 0.00 H+0 HETATM 118 H UNK 0 1.456 8.523 -2.285 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.334 8.511 -1.957 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.989 4.467 0.971 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.686 1.824 -0.735 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.458 1.274 0.519 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.087 2.983 1.901 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.342 -0.106 2.538 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.175 3.066 1.095 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.345 0.407 -1.702 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.193 -1.134 0.089 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.562 -0.033 1.333 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.888 0.290 0.924 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.843 2.769 -0.345 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.039 2.559 0.923 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.364 2.361 1.411 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.637 -0.376 -1.615 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.474 1.429 -1.797 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.943 0.762 -1.028 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.794 -0.337 -0.365 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.064 -3.095 -0.332 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.842 -2.649 -1.728 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.775 -1.749 -2.865 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.973 -3.543 -2.983 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.454 -4.182 -2.542 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 70 CONECT 3 2 4 74 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 75 76 CONECT 7 6 8 77 78 CONECT 8 7 9 12 79 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 80 CONECT 12 8 13 81 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 82 CONECT 16 15 83 84 85 CONECT 17 15 18 37 86 CONECT 18 17 19 87 CONECT 19 18 20 88 CONECT 20 19 21 22 CONECT 21 20 89 90 91 CONECT 22 20 23 92 CONECT 23 22 24 25 93 CONECT 24 23 94 95 96 CONECT 25 23 26 33 97 CONECT 26 25 27 98 99 CONECT 27 26 28 32 CONECT 28 27 29 100 CONECT 29 28 30 101 CONECT 30 29 31 102 CONECT 31 30 32 103 CONECT 32 31 27 104 CONECT 33 25 34 CONECT 34 33 35 36 CONECT 35 34 105 106 107 CONECT 36 34 CONECT 37 17 38 108 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 48 109 CONECT 41 40 42 110 111 CONECT 42 41 43 112 113 CONECT 43 42 44 114 115 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 116 117 CONECT 47 45 118 119 CONECT 48 40 49 120 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 121 122 CONECT 52 51 53 56 123 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 124 CONECT 56 52 57 125 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 64 126 CONECT 60 59 61 127 128 CONECT 61 60 62 63 129 CONECT 62 61 130 131 132 CONECT 63 61 133 134 135 CONECT 64 59 65 136 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 137 CONECT 68 67 138 139 140 CONECT 69 67 70 141 CONECT 70 69 71 2 CONECT 71 70 CONECT 72 1 CONECT 73 1 CONECT 74 3 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 11 CONECT 81 12 CONECT 82 15 CONECT 83 16 CONECT 84 16 CONECT 85 16 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 21 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 24 CONECT 97 25 CONECT 98 26 CONECT 99 26 CONECT 100 28 CONECT 101 29 CONECT 102 30 CONECT 103 31 CONECT 104 32 CONECT 105 35 CONECT 106 35 CONECT 107 35 CONECT 108 37 CONECT 109 40 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 42 CONECT 114 43 CONECT 115 43 CONECT 116 46 CONECT 117 46 CONECT 118 47 CONECT 119 47 CONECT 120 48 CONECT 121 51 CONECT 122 51 CONECT 123 52 CONECT 124 55 CONECT 125 56 CONECT 126 59 CONECT 127 60 CONECT 128 60 CONECT 129 61 CONECT 130 62 CONECT 131 62 CONECT 132 62 CONECT 133 63 CONECT 134 63 CONECT 135 63 CONECT 136 64 CONECT 137 67 CONECT 138 68 CONECT 139 68 CONECT 140 68 CONECT 141 69 MASTER 0 0 0 0 0 0 0 0 141 0 284 0 END SMILES for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR)InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1 3D Structure for NP0007320 ([D-Asp3,ADMAdda5,Dha7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H70N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 995.1450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 994.51238 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PEAMJSDEWPXKFC-ZXQKFZIYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684722 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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