Showing NP-Card for grecocycline C (NP0040080)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:19:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:13:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040080 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | grecocycline C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | grecocycline C is found in Streptomyces sp. Acta 1362. It was first documented in 2010 (Paululat, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040080 (grecocycline C)Mrv1652306212100193D 100105 0 0 0 0 999 V2000 0.0628 8.5372 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 7.7473 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 8.2400 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 7.4683 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 7.8916 -4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 6.1983 -3.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6757 5.3778 -3.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 5.4377 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8654 5.0914 -4.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 4.0866 -2.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8393 4.2625 -0.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0988 2.9435 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 2.3795 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 2.9959 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.0563 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 0.6113 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.3178 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.9751 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.7004 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -1.1511 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.9376 2.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -1.6006 3.8535 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5824 -2.4345 4.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3464 -3.9259 4.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5485 -4.6486 4.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -5.3217 5.6336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7665 -6.2236 5.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1674 -6.5098 7.1342 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3746 -5.2087 7.9214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8098 -5.4060 9.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.0008 7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5407 -2.7984 8.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -4.4013 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -4.1397 2.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 -5.5970 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.3456 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 0.1587 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.6837 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.8937 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 2.2681 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.8264 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 3.4037 -2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1835 -3.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1925 1.6868 -3.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 0.3601 -4.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7142 -0.6550 -3.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6997 -1.8815 -4.2071 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 -0.0188 -3.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0857 -0.9386 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 1.1991 -2.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 6.3715 -2.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0199 9.5251 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 8.0069 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 8.6852 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 9.2093 -4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 6.5241 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 5.9549 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 4.6384 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 3.4812 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 4.8966 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 4.7857 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.3756 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.4282 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.7090 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.7100 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5349 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.8164 4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.1155 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -2.2473 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -4.2638 4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.9580 5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -5.7470 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -7.1539 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -7.1004 7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -7.1342 7.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -5.0160 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -5.3810 9.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -3.6862 6.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -2.4893 8.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.0055 8.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.9536 7.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -3.8750 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -6.2656 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -5.7235 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -5.9118 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.6126 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.3837 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 2.4372 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.5540 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.5316 -5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.0248 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -0.8919 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.7250 -5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.6104 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.2153 -4.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.8375 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.2451 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.4182 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 6.5218 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 5.9071 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 46 47 1 0 0 0 0 20 37 1 0 0 0 0 37 39 2 0 0 0 0 29 28 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 39 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 26 33 1 0 0 0 0 33 31 1 0 0 0 0 17 15 1 0 0 0 0 39 40 1 0 0 0 0 40 12 1 0 0 0 0 13 15 1 0 0 0 0 13 12 2 0 0 0 0 31 29 1 0 0 0 0 26 25 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 8 1 0 0 0 0 6 8 1 0 0 0 0 48 49 1 0 0 0 0 43 50 1 0 0 0 0 50 48 1 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 6 4 1 0 0 0 0 8 51 1 0 0 0 0 51 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 45 44 1 0 0 0 0 37 38 1 0 0 0 0 44 43 1 0 0 0 0 15 16 2 0 0 0 0 21 22 1 0 0 0 0 40 41 2 0 0 0 0 22 23 1 0 0 0 0 4 5 2 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 24 34 1 0 0 0 0 8 9 1 6 0 0 0 10 42 1 0 0 0 0 34 36 1 0 0 0 0 6 7 1 0 0 0 0 36 21 1 0 0 0 0 13 14 1 0 0 0 0 6 56 1 1 0 0 0 24 25 1 0 0 0 0 10 59 1 6 0 0 0 43 42 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 21 20 1 0 0 0 0 34 35 1 0 0 0 0 43 87 1 6 0 0 0 46 92 1 1 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 48 95 1 6 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 30 77 1 0 0 0 0 29 76 1 1 0 0 0 26 71 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 31 78 1 6 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 21 65 1 6 0 0 0 24 70 1 1 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 34 82 1 6 0 0 0 19 64 1 0 0 0 0 18 63 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 51 99 1 0 0 0 0 51100 1 0 0 0 0 3 55 1 0 0 0 0 38 86 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 9 58 1 0 0 0 0 7 57 1 0 0 0 0 14 62 1 0 0 0 0 M END 3D MOL for NP0040080 (grecocycline C)RDKit 3D 100105 0 0 0 0 0 0 0 0999 V2000 0.0628 8.5372 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 7.7473 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 8.2400 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 7.4683 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 7.8916 -4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 6.1983 -3.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6757 5.3778 -3.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 5.4377 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8654 5.0914 -4.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 4.0866 -2.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8393 4.2625 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 2.9435 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 2.3795 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 2.9959 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.0563 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 0.6113 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.3178 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.9751 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.7004 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -1.1511 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.9376 2.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -1.6006 3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -2.4345 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -3.9259 4.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5485 -4.6486 4.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -5.3217 5.6336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7665 -6.2236 5.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -6.5098 7.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -5.2087 7.9214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8098 -5.4060 9.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.0008 7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5407 -2.7984 8.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -4.4013 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -4.1397 2.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 -5.5970 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.3456 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 0.1587 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.6837 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.8937 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 2.2681 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.8264 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 3.4037 -2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1835 -3.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1925 1.6868 -3.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 0.3601 -4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.6550 -3.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6997 -1.8815 -4.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.0188 -3.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0857 -0.9386 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 1.1991 -2.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 6.3715 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 9.5251 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 8.0069 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 8.6852 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 9.2093 -4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 6.5241 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 5.9549 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 4.6384 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 3.4812 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 4.8966 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 4.7857 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.3756 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.4282 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.7090 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.7100 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5349 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.8164 4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.1155 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -2.2473 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -4.2638 4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.9580 5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -5.7470 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -7.1539 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -7.1004 7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -7.1342 7.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -5.0160 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -5.3810 9.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -3.6862 6.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -2.4893 8.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.0055 8.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.9536 7.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -3.8750 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -6.2656 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -5.7235 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -5.9118 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.6126 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.3837 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 2.4372 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.5540 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.5316 -5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.0248 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -0.8919 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.7250 -5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.6104 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.2153 -4.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.8375 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.2451 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.4182 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 6.5218 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 5.9071 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 46 47 1 0 20 37 1 0 37 39 2 0 29 28 1 0 17 18 2 0 18 19 1 0 17 39 1 0 28 27 1 0 27 26 1 0 26 33 1 0 33 31 1 0 17 15 1 0 39 40 1 0 40 12 1 0 13 15 1 0 13 12 2 0 31 29 1 0 26 25 1 0 12 11 1 0 11 10 1 0 10 8 1 0 6 8 1 0 48 49 1 0 43 50 1 0 50 48 1 0 48 46 1 0 46 45 1 0 6 4 1 0 8 51 1 0 51 2 1 0 2 3 2 0 3 4 1 0 45 44 1 0 37 38 1 0 44 43 1 0 15 16 2 0 21 22 1 0 40 41 2 0 22 23 1 0 4 5 2 0 23 24 1 0 2 1 1 0 24 34 1 0 8 9 1 6 10 42 1 0 34 36 1 0 6 7 1 0 36 21 1 0 13 14 1 0 6 56 1 1 24 25 1 0 10 59 1 6 43 42 1 0 29 30 1 0 31 32 1 0 21 20 1 0 34 35 1 0 43 87 1 6 46 92 1 1 47 93 1 0 47 94 1 0 44 88 1 0 44 89 1 0 48 95 1 6 49 96 1 0 49 97 1 0 49 98 1 0 45 90 1 0 45 91 1 0 30 77 1 0 29 76 1 1 26 71 1 6 32 79 1 0 32 80 1 0 32 81 1 0 31 78 1 6 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 21 65 1 6 24 70 1 1 35 83 1 0 35 84 1 0 35 85 1 0 23 68 1 0 23 69 1 0 22 66 1 0 22 67 1 0 34 82 1 6 19 64 1 0 18 63 1 0 11 60 1 0 11 61 1 0 51 99 1 0 51100 1 0 3 55 1 0 38 86 1 0 1 52 1 0 1 53 1 0 1 54 1 0 9 58 1 0 7 57 1 0 14 62 1 0 M END 3D SDF for NP0040080 (grecocycline C)Mrv1652306212100193D 100105 0 0 0 0 999 V2000 0.0628 8.5372 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 7.7473 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 8.2400 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 7.4683 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 7.8916 -4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 6.1983 -3.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6757 5.3778 -3.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 5.4377 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8654 5.0914 -4.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 4.0866 -2.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8393 4.2625 -0.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0988 2.9435 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 2.3795 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 2.9959 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.0563 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 0.6113 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.3178 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.9751 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.7004 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -1.1511 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.9376 2.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -1.6006 3.8535 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5824 -2.4345 4.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3464 -3.9259 4.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5485 -4.6486 4.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -5.3217 5.6336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7665 -6.2236 5.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1674 -6.5098 7.1342 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3746 -5.2087 7.9214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8098 -5.4060 9.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.0008 7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5407 -2.7984 8.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -4.4013 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -4.1397 2.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 -5.5970 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.3456 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 0.1587 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.6837 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.8937 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 2.2681 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.8264 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 3.4037 -2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1835 -3.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1925 1.6868 -3.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2399 0.3601 -4.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7142 -0.6550 -3.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6997 -1.8815 -4.2071 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 -0.0188 -3.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0857 -0.9386 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 1.1991 -2.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 6.3715 -2.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0199 9.5251 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 8.0069 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 8.6852 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 9.2093 -4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 6.5241 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 5.9549 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 4.6384 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 3.4812 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 4.8966 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 4.7857 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.3756 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.4282 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.7090 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.7100 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5349 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.8164 4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.1155 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -2.2473 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -4.2638 4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.9580 5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -5.7470 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -7.1539 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -7.1004 7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -7.1342 7.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -5.0160 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -5.3810 9.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -3.6862 6.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -2.4893 8.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.0055 8.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.9536 7.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -3.8750 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -6.2656 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -5.7235 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -5.9118 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.6126 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.3837 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 2.4372 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.5540 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.5316 -5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.0248 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -0.8919 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.7250 -5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.6104 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.2153 -4.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.8375 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.2451 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.4182 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 6.5218 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 5.9071 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 46 47 1 0 0 0 0 20 37 1 0 0 0 0 37 39 2 0 0 0 0 29 28 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 39 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 26 33 1 0 0 0 0 33 31 1 0 0 0 0 17 15 1 0 0 0 0 39 40 1 0 0 0 0 40 12 1 0 0 0 0 13 15 1 0 0 0 0 13 12 2 0 0 0 0 31 29 1 0 0 0 0 26 25 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 8 1 0 0 0 0 6 8 1 0 0 0 0 48 49 1 0 0 0 0 43 50 1 0 0 0 0 50 48 1 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 6 4 1 0 0 0 0 8 51 1 0 0 0 0 51 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 45 44 1 0 0 0 0 37 38 1 0 0 0 0 44 43 1 0 0 0 0 15 16 2 0 0 0 0 21 22 1 0 0 0 0 40 41 2 0 0 0 0 22 23 1 0 0 0 0 4 5 2 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 24 34 1 0 0 0 0 8 9 1 6 0 0 0 10 42 1 0 0 0 0 34 36 1 0 0 0 0 6 7 1 0 0 0 0 36 21 1 0 0 0 0 13 14 1 0 0 0 0 6 56 1 1 0 0 0 24 25 1 0 0 0 0 10 59 1 6 0 0 0 43 42 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 21 20 1 0 0 0 0 34 35 1 0 0 0 0 43 87 1 6 0 0 0 46 92 1 1 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 48 95 1 6 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 30 77 1 0 0 0 0 29 76 1 1 0 0 0 26 71 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 31 78 1 6 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 21 65 1 6 0 0 0 24 70 1 1 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 34 82 1 6 0 0 0 19 64 1 0 0 0 0 18 63 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 51 99 1 0 0 0 0 51100 1 0 0 0 0 3 55 1 0 0 0 0 38 86 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 9 58 1 0 0 0 0 7 57 1 0 0 0 0 14 62 1 0 0 0 0 M END > <DATABASE_ID> NP0040080 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)C2=C(O[H])C(=C([H])C([H])=C2C1=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C1([H])[H])[C@]1(O[H])C([H])([H])C(=C([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41,44-46H,7-12,14-15,38H2,1-4H3/t17-,18+,19-,23+,24+,26+,27-,28+,29+,30+,36-,37-/m1/s1 > <INCHI_KEY> VPEPLYDEQRQECK-MBQJFINXSA-N > <FORMULA> C37H49NO13 > <MOLECULAR_WEIGHT> 715.793 > <EXACT_MASS> 715.320390642 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 75.50409780887179 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-1,4-dihydronaphthalene-1,4-dione > <ALOGPS_LOGP> 1.33 > <JCHEM_LOGP> 0.05083815065480981 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.06239944280127 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.461930740032976 > <JCHEM_PKA_STRONGEST_BASIC> 9.394253897101175 > <JCHEM_POLAR_SURFACE_AREA> 224.52999999999997 > <JCHEM_REFRACTIVITY> 183.03260000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.74e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]naphthalene-1,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0040080 (grecocycline C)RDKit 3D 100105 0 0 0 0 0 0 0 0999 V2000 0.0628 8.5372 -2.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 7.7473 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 8.2400 -3.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 7.4683 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 7.8916 -4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 6.1983 -3.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6757 5.3778 -3.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 5.4377 -3.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8654 5.0914 -4.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 4.0866 -2.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8393 4.2625 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 2.9435 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 2.3795 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 2.9959 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.0563 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 0.6113 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.3178 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.9751 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.7004 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -1.1511 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.9376 2.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -1.6006 3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -2.4345 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -3.9259 4.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5485 -4.6486 4.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -5.3217 5.6336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7665 -6.2236 5.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -6.5098 7.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -5.2087 7.9214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8098 -5.4060 9.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.0008 7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5407 -2.7984 8.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -4.4013 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -4.1397 2.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 -5.5970 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.3456 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 0.1587 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.6837 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.8937 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 2.2681 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.8264 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 3.4037 -2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.1835 -3.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1925 1.6868 -3.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 0.3601 -4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.6550 -3.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6997 -1.8815 -4.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.0188 -3.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0857 -0.9386 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 1.1991 -2.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 6.3715 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 9.5251 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 8.0069 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 8.6852 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 9.2093 -4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 6.5241 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 5.9549 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 4.6384 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 3.4812 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 4.8966 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 4.7857 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.3756 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.4282 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.7090 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.7100 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5349 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.8164 4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.1155 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -2.2473 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -4.2638 4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.9580 5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -5.7470 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -7.1539 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -7.1004 7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -7.1342 7.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -5.0160 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -5.3810 9.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -3.6862 6.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -2.4893 8.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.0055 8.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.9536 7.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -3.8750 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -6.2656 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -5.7235 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -5.9118 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.6126 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.3837 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 2.4372 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.5540 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.5316 -5.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.0248 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -0.8919 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.7250 -5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.6104 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.2153 -4.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.8375 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.2451 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.4182 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 6.5218 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 5.9071 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 46 47 1 0 20 37 1 0 37 39 2 0 29 28 1 0 17 18 2 0 18 19 1 0 17 39 1 0 28 27 1 0 27 26 1 0 26 33 1 0 33 31 1 0 17 15 1 0 39 40 1 0 40 12 1 0 13 15 1 0 13 12 2 0 31 29 1 0 26 25 1 0 12 11 1 0 11 10 1 0 10 8 1 0 6 8 1 0 48 49 1 0 43 50 1 0 50 48 1 0 48 46 1 0 46 45 1 0 6 4 1 0 8 51 1 0 51 2 1 0 2 3 2 0 3 4 1 0 45 44 1 0 37 38 1 0 44 43 1 0 15 16 2 0 21 22 1 0 40 41 2 0 22 23 1 0 4 5 2 0 23 24 1 0 2 1 1 0 24 34 1 0 8 9 1 6 10 42 1 0 34 36 1 0 6 7 1 0 36 21 1 0 13 14 1 0 6 56 1 1 24 25 1 0 10 59 1 6 43 42 1 0 29 30 1 0 31 32 1 0 21 20 1 0 34 35 1 0 43 87 1 6 46 92 1 1 47 93 1 0 47 94 1 0 44 88 1 0 44 89 1 0 48 95 1 6 49 96 1 0 49 97 1 0 49 98 1 0 45 90 1 0 45 91 1 0 30 77 1 0 29 76 1 1 26 71 1 6 32 79 1 0 32 80 1 0 32 81 1 0 31 78 1 6 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 21 65 1 6 24 70 1 1 35 83 1 0 35 84 1 0 35 85 1 0 23 68 1 0 23 69 1 0 22 66 1 0 22 67 1 0 34 82 1 6 19 64 1 0 18 63 1 0 11 60 1 0 11 61 1 0 51 99 1 0 51100 1 0 3 55 1 0 38 86 1 0 1 52 1 0 1 53 1 0 1 54 1 0 9 58 1 0 7 57 1 0 14 62 1 0 M END PDB for NP0040080 (grecocycline C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.063 8.537 -2.917 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.194 7.747 -3.145 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.205 8.240 -3.880 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.459 7.468 -4.055 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.344 7.892 -4.800 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.646 6.198 -3.227 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.676 5.378 -3.781 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.312 5.438 -3.114 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.865 5.091 -4.455 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.463 4.087 -2.341 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.839 4.263 -0.852 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.099 2.943 -0.165 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.311 2.380 -0.097 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.426 2.996 -0.640 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.531 1.056 0.539 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.673 0.611 0.612 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.359 0.318 1.029 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.527 -0.975 1.534 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.418 -1.700 1.973 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.126 -1.151 1.913 0.00 0.00 C+0 HETATM 21 C UNK 0 0.081 -1.938 2.394 0.00 0.00 C+0 HETATM 22 C UNK 0 0.407 -1.601 3.853 0.00 0.00 C+0 HETATM 23 C UNK 0 1.582 -2.434 4.349 0.00 0.00 C+0 HETATM 24 C UNK 0 1.346 -3.926 4.096 0.00 0.00 C+0 HETATM 25 O UNK 0 2.549 -4.649 4.376 0.00 0.00 O+0 HETATM 26 C UNK 0 2.524 -5.322 5.634 0.00 0.00 C+0 HETATM 27 C UNK 0 3.767 -6.224 5.697 0.00 0.00 C+0 HETATM 28 C UNK 0 4.167 -6.510 7.134 0.00 0.00 C+0 HETATM 29 C UNK 0 4.375 -5.209 7.921 0.00 0.00 C+0 HETATM 30 O UNK 0 3.810 -5.406 9.221 0.00 0.00 O+0 HETATM 31 C UNK 0 3.730 -4.001 7.207 0.00 0.00 C+0 HETATM 32 C UNK 0 3.541 -2.798 8.123 0.00 0.00 C+0 HETATM 33 O UNK 0 2.441 -4.401 6.725 0.00 0.00 O+0 HETATM 34 C UNK 0 0.959 -4.140 2.619 0.00 0.00 C+0 HETATM 35 C UNK 0 0.600 -5.597 2.345 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.182 -3.346 2.272 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.981 0.159 1.425 0.00 0.00 C+0 HETATM 38 O UNK 0 0.289 0.684 1.408 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.092 0.894 0.977 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.932 2.268 0.464 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.844 2.826 0.584 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.190 3.404 -2.417 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.244 2.184 -3.161 0.00 0.00 C+0 HETATM 44 C UNK 0 0.193 1.687 -3.301 0.00 0.00 C+0 HETATM 45 C UNK 0 0.240 0.360 -4.048 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.714 -0.655 -3.407 0.00 0.00 C+0 HETATM 47 N UNK 0 -0.700 -1.882 -4.207 0.00 0.00 N+0 HETATM 48 C UNK 0 -2.119 -0.019 -3.240 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.086 -0.939 -2.503 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.027 1.199 -2.485 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.233 6.372 -2.507 0.00 0.00 C+0 HETATM 52 H UNK 0 0.020 9.525 -3.387 0.00 0.00 H+0 HETATM 53 H UNK 0 0.926 8.007 -3.332 0.00 0.00 H+0 HETATM 54 H UNK 0 0.227 8.685 -1.845 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.173 9.209 -4.364 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.998 6.524 -2.241 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.176 5.955 -4.395 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.010 4.638 -4.343 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.231 3.481 -2.842 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.728 4.897 -0.760 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.043 4.786 -0.312 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.170 2.376 -0.477 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.516 -1.428 1.580 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.565 -2.709 2.357 0.00 0.00 H+0 HETATM 65 H UNK 0 0.935 -1.710 1.742 0.00 0.00 H+0 HETATM 66 H UNK 0 0.634 -0.535 3.971 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.463 -1.816 4.489 0.00 0.00 H+0 HETATM 68 H UNK 0 2.505 -2.115 3.847 0.00 0.00 H+0 HETATM 69 H UNK 0 1.744 -2.247 5.416 0.00 0.00 H+0 HETATM 70 H UNK 0 0.515 -4.264 4.730 0.00 0.00 H+0 HETATM 71 H UNK 0 1.632 -5.958 5.681 0.00 0.00 H+0 HETATM 72 H UNK 0 4.607 -5.747 5.174 0.00 0.00 H+0 HETATM 73 H UNK 0 3.577 -7.154 5.148 0.00 0.00 H+0 HETATM 74 H UNK 0 5.091 -7.100 7.153 0.00 0.00 H+0 HETATM 75 H UNK 0 3.399 -7.134 7.607 0.00 0.00 H+0 HETATM 76 H UNK 0 5.443 -5.016 8.066 0.00 0.00 H+0 HETATM 77 H UNK 0 2.841 -5.381 9.112 0.00 0.00 H+0 HETATM 78 H UNK 0 4.348 -3.686 6.356 0.00 0.00 H+0 HETATM 79 H UNK 0 4.489 -2.489 8.572 0.00 0.00 H+0 HETATM 80 H UNK 0 2.818 -3.006 8.920 0.00 0.00 H+0 HETATM 81 H UNK 0 3.135 -1.954 7.556 0.00 0.00 H+0 HETATM 82 H UNK 0 1.798 -3.875 1.961 0.00 0.00 H+0 HETATM 83 H UNK 0 1.443 -6.266 2.545 0.00 0.00 H+0 HETATM 84 H UNK 0 0.298 -5.723 1.299 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.252 -5.912 2.958 0.00 0.00 H+0 HETATM 86 H UNK 0 0.237 1.613 1.083 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.673 2.384 -4.152 0.00 0.00 H+0 HETATM 88 H UNK 0 0.807 2.437 -3.812 0.00 0.00 H+0 HETATM 89 H UNK 0 0.631 1.554 -2.304 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.038 0.532 -5.097 0.00 0.00 H+0 HETATM 91 H UNK 0 1.267 -0.025 -4.049 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.318 -0.892 -2.411 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.149 -1.725 -5.109 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.238 -2.610 -3.740 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.552 0.215 -4.222 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.312 -1.837 -3.084 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.672 -1.245 -1.537 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.027 -0.418 -2.297 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.399 6.522 -1.435 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.247 5.907 -2.629 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 51 3 1 CONECT 3 2 4 55 CONECT 4 6 3 5 CONECT 5 4 CONECT 6 8 4 7 56 CONECT 7 6 57 CONECT 8 10 6 51 9 CONECT 9 8 58 CONECT 10 11 8 42 59 CONECT 11 12 10 60 61 CONECT 12 40 13 11 CONECT 13 15 12 14 CONECT 14 13 62 CONECT 15 17 13 16 CONECT 16 15 CONECT 17 18 39 15 CONECT 18 17 19 63 CONECT 19 20 18 64 CONECT 20 19 37 21 CONECT 21 22 36 20 65 CONECT 22 21 23 66 67 CONECT 23 22 24 68 69 CONECT 24 23 34 25 70 CONECT 25 26 24 CONECT 26 27 33 25 71 CONECT 27 28 26 72 73 CONECT 28 29 27 74 75 CONECT 29 28 31 30 76 CONECT 30 29 77 CONECT 31 33 29 32 78 CONECT 32 31 79 80 81 CONECT 33 26 31 CONECT 34 24 36 35 82 CONECT 35 34 83 84 85 CONECT 36 34 21 CONECT 37 20 39 38 CONECT 38 37 86 CONECT 39 37 17 40 CONECT 40 39 12 41 CONECT 41 40 CONECT 42 10 43 CONECT 43 50 44 42 87 CONECT 44 45 43 88 89 CONECT 45 46 44 90 91 CONECT 46 47 48 45 92 CONECT 47 46 93 94 CONECT 48 49 50 46 95 CONECT 49 48 96 97 98 CONECT 50 43 48 CONECT 51 8 2 99 100 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 3 CONECT 56 6 CONECT 57 7 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 14 CONECT 63 18 CONECT 64 19 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 24 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 31 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 35 CONECT 86 38 CONECT 87 43 CONECT 88 44 CONECT 89 44 CONECT 90 45 CONECT 91 45 CONECT 92 46 CONECT 93 47 CONECT 94 47 CONECT 95 48 CONECT 96 49 CONECT 97 49 CONECT 98 49 CONECT 99 51 CONECT 100 51 MASTER 0 0 0 0 0 0 0 0 100 0 210 0 END SMILES for NP0040080 (grecocycline C)[H]OC1=C(C(=O)C2=C(O[H])C(=C([H])C([H])=C2C1=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C1([H])[H])[C@]1(O[H])C([H])([H])C(=C([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H] INCHI for NP0040080 (grecocycline C)InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41,44-46H,7-12,14-15,38H2,1-4H3/t17-,18+,19-,23+,24+,26+,27-,28+,29+,30+,36-,37-/m1/s1 3D Structure for NP0040080 (grecocycline C) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H49NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.7930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.32039 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-1,4-dihydronaphthalene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]naphthalene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C(=O)C2=C(O[H])C(=C([H])C([H])=C2C1=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C1([H])[H])[C@]1(O[H])C([H])([H])C(=C([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41,44-46H,7-12,14-15,38H2,1-4H3/t17-,18+,19-,23+,24+,26+,27-,28+,29+,30+,36-,37-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VPEPLYDEQRQECK-MBQJFINXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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