Showing NP-Card for Sarcotragin A (NP0025426)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:33:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sarcotragin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sarcotragin A is found in Sarcotragus sp. It was first documented in 2001 (Shin, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025426 (Sarcotragin A)Mrv1652306192119333D 79 80 0 0 0 0 999 V2000 4.3458 -1.6815 -5.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.2387 -4.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.2787 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -1.8514 -3.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -2.9351 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4491 -3.2896 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.9678 -1.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7050 -2.6794 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -3.2472 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.8208 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.3184 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8132 -3.4520 -1.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2371 -3.0151 -2.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3895 -2.1435 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -2.4323 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -1.1593 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7049 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 0.5538 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.7429 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.8501 -0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5196 1.7720 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6533 1.1686 1.7611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1856 1.2655 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.3042 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.8312 1.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1103 2.2340 1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 3.2114 1.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1495 3.9192 0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7262 3.0381 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.6274 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.8181 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.4136 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 1.8176 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.6256 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.5419 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 3.6402 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.6552 -5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.6624 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -2.3045 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.8669 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -2.6632 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.2701 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.3410 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -4.0686 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -2.4718 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.6388 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -3.3637 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -1.8954 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.4965 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -3.9226 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -4.2344 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -3.9293 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.2014 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -2.6736 -4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.9048 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -3.1512 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.4273 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -1.4765 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.4452 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 1.4797 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 2.2660 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.3120 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -0.0814 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.7390 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 1.9870 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 1.6939 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.1237 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.7500 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.4401 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.6497 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.7220 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 3.9733 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 4.3448 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 4.7717 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 2.9403 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.5089 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.7891 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 1.5102 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 2.9399 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 28 29 1 0 0 0 0 11 12 1 0 0 0 0 29 30 2 0 0 0 0 12 13 1 0 0 0 0 30 31 1 0 0 0 0 24 23 2 0 0 0 0 31 32 2 0 0 0 0 16 17 1 0 0 0 0 32 33 1 0 0 0 0 23 35 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 17 18 2 0 0 0 0 16 15 2 0 0 0 0 18 20 1 0 0 0 0 15 13 1 0 0 0 0 9 8 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 13 14 1 0 0 0 0 35 26 1 0 0 0 0 8 7 1 0 0 0 0 21 22 1 0 0 0 0 7 5 1 0 0 0 0 22 23 1 0 0 0 0 5 3 1 0 0 0 0 8 10 2 0 0 0 0 3 2 1 0 0 0 0 35 36 2 0 0 0 0 3 4 2 0 0 0 0 26 25 1 0 0 0 0 2 1 1 0 0 0 0 26 27 1 0 0 0 0 5 6 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 24 68 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 17 58 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 16 57 1 0 0 0 0 15 56 1 0 0 0 0 13 52 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 5 40 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 6 41 1 0 0 0 0 M END 3D MOL for NP0025426 (Sarcotragin A)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 4.3458 -1.6815 -5.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.2387 -4.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.2787 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -1.8514 -3.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -2.9351 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4491 -3.2896 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.9678 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.6794 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -3.2472 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.8208 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.3184 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.4520 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -3.0151 -2.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3895 -2.1435 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -2.4323 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -1.1593 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7049 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 0.5538 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.7429 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.8501 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 1.7720 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.1686 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.2655 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.3042 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.8312 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 2.2340 1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 3.2114 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 3.9192 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 3.0381 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.6274 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.8181 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.4136 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 1.8176 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.6256 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.5419 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 3.6402 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.6552 -5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.6624 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -2.3045 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.8669 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -2.6632 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.2701 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.3410 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -4.0686 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -2.4718 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.6388 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -3.3637 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -1.8954 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.4965 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -3.9226 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -4.2344 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -3.9293 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.2014 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -2.6736 -4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.9048 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -3.1512 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.4273 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -1.4765 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.4452 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 1.4797 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 2.2660 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.3120 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -0.0814 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.7390 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 1.9870 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 1.6939 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.1237 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.7500 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.4401 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.6497 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.7220 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 3.9733 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 4.3448 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 4.7717 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 2.9403 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.5089 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.7891 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 1.5102 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 2.9399 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 27 28 1 0 25 24 1 0 28 29 1 0 11 12 1 0 29 30 2 0 12 13 1 0 30 31 1 0 24 23 2 0 31 32 2 0 16 17 1 0 32 33 1 0 23 35 1 0 33 34 2 0 34 29 1 0 17 18 2 0 16 15 2 0 18 20 1 0 15 13 1 0 9 8 1 0 18 19 1 0 20 21 1 0 13 14 1 0 35 26 1 0 8 7 1 0 21 22 1 0 7 5 1 0 22 23 1 0 5 3 1 0 8 10 2 0 3 2 1 0 35 36 2 0 3 4 2 0 26 25 1 0 2 1 1 0 26 27 1 0 5 6 1 0 25 69 1 0 25 70 1 0 24 68 1 0 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 17 58 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 30 75 1 0 31 76 1 0 32 77 1 0 33 78 1 0 34 79 1 0 16 57 1 0 15 56 1 0 13 52 1 6 19 59 1 0 19 60 1 0 19 61 1 0 14 53 1 0 14 54 1 0 14 55 1 0 7 42 1 0 7 43 1 0 5 40 1 6 1 37 1 0 1 38 1 0 1 39 1 0 6 41 1 0 M END 3D SDF for NP0025426 (Sarcotragin A)Mrv1652306192119333D 79 80 0 0 0 0 999 V2000 4.3458 -1.6815 -5.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.2387 -4.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.2787 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -1.8514 -3.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -2.9351 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4491 -3.2896 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.9678 -1.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7050 -2.6794 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -3.2472 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.8208 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.3184 -0.8807 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8132 -3.4520 -1.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2371 -3.0151 -2.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3895 -2.1435 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -2.4323 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -1.1593 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7049 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 0.5538 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.7429 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.8501 -0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5196 1.7720 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6533 1.1686 1.7611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1856 1.2655 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.3042 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.8312 1.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1103 2.2340 1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 3.2114 1.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1495 3.9192 0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7262 3.0381 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.6274 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.8181 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.4136 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 1.8176 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.6256 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.5419 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 3.6402 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.6552 -5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.6624 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -2.3045 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.8669 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -2.6632 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.2701 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.3410 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -4.0686 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -2.4718 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.6388 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -3.3637 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -1.8954 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.4965 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -3.9226 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -4.2344 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -3.9293 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.2014 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -2.6736 -4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.9048 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -3.1512 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.4273 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -1.4765 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.4452 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 1.4797 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 2.2660 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.3120 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -0.0814 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.7390 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 1.9870 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 1.6939 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.1237 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.7500 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.4401 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.6497 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.7220 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 3.9733 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 4.3448 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 4.7717 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 2.9403 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.5089 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.7891 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 1.5102 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 2.9399 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 27 28 1 0 0 0 0 25 24 1 0 0 0 0 28 29 1 0 0 0 0 11 12 1 0 0 0 0 29 30 2 0 0 0 0 12 13 1 0 0 0 0 30 31 1 0 0 0 0 24 23 2 0 0 0 0 31 32 2 0 0 0 0 16 17 1 0 0 0 0 32 33 1 0 0 0 0 23 35 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 17 18 2 0 0 0 0 16 15 2 0 0 0 0 18 20 1 0 0 0 0 15 13 1 0 0 0 0 9 8 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 13 14 1 0 0 0 0 35 26 1 0 0 0 0 8 7 1 0 0 0 0 21 22 1 0 0 0 0 7 5 1 0 0 0 0 22 23 1 0 0 0 0 5 3 1 0 0 0 0 8 10 2 0 0 0 0 3 2 1 0 0 0 0 35 36 2 0 0 0 0 3 4 2 0 0 0 0 26 25 1 0 0 0 0 2 1 1 0 0 0 0 26 27 1 0 0 0 0 5 6 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 24 68 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 17 58 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 16 57 1 0 0 0 0 15 56 1 0 0 0 0 13 52 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 5 40 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 6 41 1 0 0 0 0 M END > <DATABASE_ID> NP0025426 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])([H])N(C1=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H43NO4/c1-24(13-9-15-26(3)23-29(33)31(35)36-4)11-8-12-25(2)14-10-18-28-20-22-32(30(28)34)21-19-27-16-6-5-7-17-27/h5-8,11-12,15-17,20,24,29,33H,9-10,13-14,18-19,21-23H2,1-4H3/b11-8+,25-12+,26-15-/t24-,29+/m1/s1 > <INCHI_KEY> DQZJPKYNSKJWBF-GFWPWLFKSA-N > <FORMULA> C31H43NO4 > <MOLECULAR_WEIGHT> 493.688 > <EXACT_MASS> 493.319208869 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 55.71309513703957 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S,4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[2-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-3-yl]pentadeca-4,9,11-trienoate > <ALOGPS_LOGP> 6.47 > <JCHEM_LOGP> 6.073006878666666 > <ALOGPS_LOGS> -5.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.925253994929342 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.61861607070692 > <JCHEM_PKA_STRONGEST_BASIC> -0.18891723164075047 > <JCHEM_POLAR_SURFACE_AREA> 66.84 > <JCHEM_REFRACTIVITY> 150.62169999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S,4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[2-oxo-1-(2-phenylethyl)-5H-pyrrol-3-yl]pentadeca-4,9,11-trienoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025426 (Sarcotragin A)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 4.3458 -1.6815 -5.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.2387 -4.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.2787 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -1.8514 -3.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -2.9351 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4491 -3.2896 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.9678 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.6794 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -3.2472 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.8208 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.3184 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.4520 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -3.0151 -2.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3895 -2.1435 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -2.4323 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -1.1593 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7049 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 0.5538 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.7429 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.8501 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 1.7720 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.1686 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.2655 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.3042 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.8312 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 2.2340 1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 3.2114 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 3.9192 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 3.0381 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.6274 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.8181 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.4136 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 1.8176 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.6256 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.5419 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 3.6402 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.6552 -5.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.6624 -5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -2.3045 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.8669 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -2.6632 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -1.2701 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.3410 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -4.0686 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -2.4718 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.6388 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -3.3637 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -1.8954 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.4965 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -3.9226 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -4.2344 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -3.9293 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.2014 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -2.6736 -4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.9048 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -3.1512 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.4273 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -1.4765 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.4452 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 1.4797 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 2.2660 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 1.3120 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -0.0814 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.7390 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 1.9870 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 1.6939 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 0.1237 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.7500 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.4401 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.6497 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.7220 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 3.9733 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 4.3448 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 4.7717 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 2.9403 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 1.5089 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.7891 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 1.5102 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 2.9399 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 27 28 1 0 25 24 1 0 28 29 1 0 11 12 1 0 29 30 2 0 12 13 1 0 30 31 1 0 24 23 2 0 31 32 2 0 16 17 1 0 32 33 1 0 23 35 1 0 33 34 2 0 34 29 1 0 17 18 2 0 16 15 2 0 18 20 1 0 15 13 1 0 9 8 1 0 18 19 1 0 20 21 1 0 13 14 1 0 35 26 1 0 8 7 1 0 21 22 1 0 7 5 1 0 22 23 1 0 5 3 1 0 8 10 2 0 3 2 1 0 35 36 2 0 3 4 2 0 26 25 1 0 2 1 1 0 26 27 1 0 5 6 1 0 25 69 1 0 25 70 1 0 24 68 1 0 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 17 58 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 30 75 1 0 31 76 1 0 32 77 1 0 33 78 1 0 34 79 1 0 16 57 1 0 15 56 1 0 13 52 1 6 19 59 1 0 19 60 1 0 19 61 1 0 14 53 1 0 14 54 1 0 14 55 1 0 7 42 1 0 7 43 1 0 5 40 1 6 1 37 1 0 1 38 1 0 1 39 1 0 6 41 1 0 M END PDB for NP0025426 (Sarcotragin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.346 -1.682 -5.406 0.00 0.00 C+0 HETATM 2 O UNK 0 4.214 -2.239 -4.098 0.00 0.00 O+0 HETATM 3 C UNK 0 5.378 -2.279 -3.393 0.00 0.00 C+0 HETATM 4 O UNK 0 6.460 -1.851 -3.783 0.00 0.00 O+0 HETATM 5 C UNK 0 5.179 -2.935 -2.028 0.00 0.00 C+0 HETATM 6 O UNK 0 6.449 -3.290 -1.464 0.00 0.00 O+0 HETATM 7 C UNK 0 4.448 -1.968 -1.088 0.00 0.00 C+0 HETATM 8 C UNK 0 3.705 -2.679 0.030 0.00 0.00 C+0 HETATM 9 C UNK 0 4.578 -3.247 1.123 0.00 0.00 C+0 HETATM 10 C UNK 0 2.365 -2.821 0.093 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -2.318 -0.881 0.00 0.00 C+0 HETATM 12 C UNK 0 0.813 -3.452 -1.773 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.237 -3.015 -2.819 0.00 0.00 C+0 HETATM 14 C UNK 0 0.390 -2.143 -3.913 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.462 -2.432 -2.144 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.888 -1.159 -2.197 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.055 -0.705 -1.474 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.535 0.554 -1.410 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.980 1.743 -2.150 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.756 0.850 -0.560 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.520 1.772 0.646 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.653 1.169 1.761 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.186 1.266 1.545 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.272 0.304 1.354 0.00 0.00 C+0 HETATM 25 C UNK 0 0.113 0.831 1.217 0.00 0.00 C+0 HETATM 26 N UNK 0 -0.110 2.234 1.427 0.00 0.00 N+0 HETATM 27 C UNK 0 0.963 3.211 1.427 0.00 0.00 C+0 HETATM 28 C UNK 0 1.149 3.919 0.081 0.00 0.00 C+0 HETATM 29 C UNK 0 1.726 3.038 -1.002 0.00 0.00 C+0 HETATM 30 C UNK 0 0.929 2.627 -2.078 0.00 0.00 C+0 HETATM 31 C UNK 0 1.458 1.818 -3.084 0.00 0.00 C+0 HETATM 32 C UNK 0 2.789 1.414 -3.025 0.00 0.00 C+0 HETATM 33 C UNK 0 3.593 1.818 -1.961 0.00 0.00 C+0 HETATM 34 C UNK 0 3.065 2.626 -0.953 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.443 2.542 1.595 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.940 3.640 1.764 0.00 0.00 O+0 HETATM 37 H UNK 0 4.722 -0.655 -5.353 0.00 0.00 H+0 HETATM 38 H UNK 0 3.355 -1.662 -5.868 0.00 0.00 H+0 HETATM 39 H UNK 0 5.003 -2.305 -6.020 0.00 0.00 H+0 HETATM 40 H UNK 0 4.622 -3.867 -2.179 0.00 0.00 H+0 HETATM 41 H UNK 0 7.103 -2.663 -1.834 0.00 0.00 H+0 HETATM 42 H UNK 0 5.165 -1.270 -0.635 0.00 0.00 H+0 HETATM 43 H UNK 0 3.760 -1.341 -1.660 0.00 0.00 H+0 HETATM 44 H UNK 0 5.191 -4.069 0.740 0.00 0.00 H+0 HETATM 45 H UNK 0 5.238 -2.472 1.524 0.00 0.00 H+0 HETATM 46 H UNK 0 3.989 -3.639 1.960 0.00 0.00 H+0 HETATM 47 H UNK 0 1.943 -3.364 0.939 0.00 0.00 H+0 HETATM 48 H UNK 0 0.511 -1.895 -0.293 0.00 0.00 H+0 HETATM 49 H UNK 0 1.720 -1.496 -1.486 0.00 0.00 H+0 HETATM 50 H UNK 0 1.657 -3.923 -2.295 0.00 0.00 H+0 HETATM 51 H UNK 0 0.376 -4.234 -1.137 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.579 -3.929 -3.324 0.00 0.00 H+0 HETATM 53 H UNK 0 0.783 -1.201 -3.522 0.00 0.00 H+0 HETATM 54 H UNK 0 1.217 -2.674 -4.397 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.345 -1.905 -4.690 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.028 -3.151 -1.552 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.328 -0.427 -2.769 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.569 -1.476 -0.900 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.515 2.445 -1.452 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.235 1.480 -2.903 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.785 2.266 -2.678 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.514 1.312 -1.206 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.212 -0.081 -0.201 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.120 2.739 0.319 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.506 1.987 1.079 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.886 1.694 2.697 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.944 0.124 1.927 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.499 -0.750 1.293 0.00 0.00 H+0 HETATM 69 H UNK 0 0.779 0.440 1.991 0.00 0.00 H+0 HETATM 70 H UNK 0 0.522 0.650 0.221 0.00 0.00 H+0 HETATM 71 H UNK 0 1.883 2.722 1.765 0.00 0.00 H+0 HETATM 72 H UNK 0 0.703 3.973 2.172 0.00 0.00 H+0 HETATM 73 H UNK 0 0.194 4.345 -0.253 0.00 0.00 H+0 HETATM 74 H UNK 0 1.827 4.772 0.216 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.111 2.940 -2.139 0.00 0.00 H+0 HETATM 76 H UNK 0 0.830 1.509 -3.916 0.00 0.00 H+0 HETATM 77 H UNK 0 3.201 0.789 -3.812 0.00 0.00 H+0 HETATM 78 H UNK 0 4.635 1.510 -1.919 0.00 0.00 H+0 HETATM 79 H UNK 0 3.708 2.940 -0.134 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 7 3 6 40 CONECT 6 5 41 CONECT 7 8 5 42 43 CONECT 8 9 7 10 CONECT 9 8 44 45 46 CONECT 10 11 8 47 CONECT 11 10 12 48 49 CONECT 12 11 13 50 51 CONECT 13 12 15 14 52 CONECT 14 13 53 54 55 CONECT 15 16 13 56 CONECT 16 17 15 57 CONECT 17 16 18 58 CONECT 18 17 20 19 CONECT 19 18 59 60 61 CONECT 20 18 21 62 63 CONECT 21 20 22 64 65 CONECT 22 21 23 66 67 CONECT 23 24 35 22 CONECT 24 25 23 68 CONECT 25 24 26 69 70 CONECT 26 35 25 27 CONECT 27 28 26 71 72 CONECT 28 27 29 73 74 CONECT 29 28 30 34 CONECT 30 29 31 75 CONECT 31 30 32 76 CONECT 32 31 33 77 CONECT 33 32 34 78 CONECT 34 33 29 79 CONECT 35 23 26 36 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 5 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 27 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 33 CONECT 79 34 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0025426 (Sarcotragin A)[H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])([H])N(C1=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0025426 (Sarcotragin A)InChI=1S/C31H43NO4/c1-24(13-9-15-26(3)23-29(33)31(35)36-4)11-8-12-25(2)14-10-18-28-20-22-32(30(28)34)21-19-27-16-6-5-7-17-27/h5-8,11-12,15-17,20,24,29,33H,9-10,13-14,18-19,21-23H2,1-4H3/b11-8+,25-12+,26-15-/t24-,29+/m1/s1 3D Structure for NP0025426 (Sarcotragin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H43NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 493.6880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 493.31921 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2S,4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[2-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-3-yl]pentadeca-4,9,11-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2S,4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[2-oxo-1-(2-phenylethyl)-5H-pyrrol-3-yl]pentadeca-4,9,11-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])([H])N(C1=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H43NO4/c1-24(13-9-15-26(3)23-29(33)31(35)36-4)11-8-12-25(2)14-10-18-28-20-22-32(30(28)34)21-19-27-16-6-5-7-17-27/h5-8,11-12,15-17,20,24,29,33H,9-10,13-14,18-19,21-23H2,1-4H3/b11-8+,25-12+,26-15-/t24-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DQZJPKYNSKJWBF-GFWPWLFKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|