Showing NP-Card for RK-397 (NP0022826)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:59:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | RK-397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | RK-397 is found in Streptomyces sp. and Streptomyces sp. 87-397. It was first documented in 1993 (PMID: 8244892). Based on a literature review very few articles have been published on RK-397. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022826 (RK-397)Mrv1652307042108113D 101101 0 0 0 0 999 V2000 -6.5739 -1.3495 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.5898 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3883 -2.7116 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.8266 -0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8968 -2.0548 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.7852 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.1778 2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.2153 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -5.1083 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -4.9586 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -4.9810 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -5.1534 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.3296 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.9635 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.8366 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.6849 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -2.1823 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.9627 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7273 -2.5619 1.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0852 -3.6345 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2750 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8570 -0.8389 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6149 -0.6427 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 0.0934 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6651 1.4437 0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9236 2.2491 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 2.1140 -0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5314 2.7382 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1964 2.1353 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 4.2115 0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9622 5.0647 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0598 6.3912 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 4.7312 -0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7996 4.5043 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2594 5.3692 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 4.8133 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3366 3.6555 -0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 4.1004 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.7103 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8468 1.7019 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7794 2.4177 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.8000 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.2715 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -0.5466 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9970 -0.7341 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.9345 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -1.6973 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -0.2659 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.6585 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -2.6067 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.6479 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -3.6662 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -2.6045 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -4.5928 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -6.1471 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -4.8651 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -4.9133 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -6.2010 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -4.7875 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.7309 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.8715 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0965 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.0277 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -4.0384 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -2.8302 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.7117 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -4.2998 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -2.9132 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -2.4935 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.7585 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -0.0961 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.1577 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.3665 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2902 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 2.0121 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.9619 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.4434 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.5809 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.6275 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 4.4936 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 4.4409 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 4.9101 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 6.9700 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 3.8493 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 5.5882 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 3.4568 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 6.2980 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 5.7691 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 4.9096 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 3.1722 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 4.2157 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.2756 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 2.1804 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 1.1846 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 3.1613 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.0221 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -0.9422 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.2535 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -0.2102 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.3041 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -1.8139 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 4 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 1 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 6 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 6 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 6 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 6 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 6 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 1 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 M END 3D MOL for NP0022826 (RK-397)RDKit 3D 101101 0 0 0 0 0 0 0 0999 V2000 -6.5739 -1.3495 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.5898 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3883 -2.7116 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.8266 -0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8968 -2.0548 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.7852 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.1778 2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.2153 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -5.1083 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -4.9586 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -4.9810 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -5.1534 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.3296 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.9635 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.8366 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.6849 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -2.1823 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.9627 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -2.5619 1.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0852 -3.6345 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2750 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.8389 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6149 -0.6427 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 0.0934 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 1.4437 0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9236 2.2491 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 2.1140 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.7382 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1964 2.1353 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 4.2115 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 5.0647 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0598 6.3912 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 4.7312 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 4.5043 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2594 5.3692 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 4.8133 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 3.6555 -0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 4.1004 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.7103 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 1.7019 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7794 2.4177 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.8000 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.2715 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -0.5466 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9970 -0.7341 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.9345 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -1.6973 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -0.2659 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.6585 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -2.6067 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.6479 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -3.6662 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -2.6045 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -4.5928 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -6.1471 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -4.8651 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -4.9133 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -6.2010 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -4.7875 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.7309 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.8715 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0965 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.0277 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -4.0384 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -2.8302 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.7117 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -4.2998 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -2.9132 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -2.4935 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.7585 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -0.0961 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.1577 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.3665 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2902 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 2.0121 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.9619 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.4434 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.5809 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.6275 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 4.4936 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 4.4409 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 4.9101 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 6.9700 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 3.8493 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 5.5882 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 3.4568 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 6.2980 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 5.7691 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 4.9096 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 3.1722 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 4.2157 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.2756 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 2.1804 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 1.1846 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 3.1613 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.0221 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -0.9422 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.2535 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -0.2102 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.3041 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -1.8139 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 4 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 1 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 6 8 54 1 0 9 55 1 0 10 56 1 0 11 57 1 0 12 58 1 0 13 59 1 0 14 60 1 0 15 61 1 0 16 62 1 0 17 63 1 0 18 64 1 0 18 65 1 0 19 66 1 1 20 67 1 0 21 68 1 0 21 69 1 0 22 70 1 6 23 71 1 0 24 72 1 0 24 73 1 0 25 74 1 6 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 6 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 6 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 1 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 6 38 91 1 0 39 92 1 0 39 93 1 0 40 94 1 1 41 95 1 0 42 96 1 0 43 97 1 0 44 98 1 1 45 99 1 0 45100 1 0 45101 1 0 M END 3D SDF for NP0022826 (RK-397)Mrv1652307042108113D 101101 0 0 0 0 999 V2000 -6.5739 -1.3495 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.5898 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3883 -2.7116 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.8266 -0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8968 -2.0548 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.7852 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.1778 2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.2153 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -5.1083 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -4.9586 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -4.9810 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -5.1534 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.3296 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.9635 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.8366 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.6849 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -2.1823 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.9627 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7273 -2.5619 1.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0852 -3.6345 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2750 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8570 -0.8389 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6149 -0.6427 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 0.0934 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6651 1.4437 0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9236 2.2491 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 2.1140 -0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5314 2.7382 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1964 2.1353 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 4.2115 0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9622 5.0647 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0598 6.3912 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 4.7312 -0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7996 4.5043 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2594 5.3692 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 4.8133 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3366 3.6555 -0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 4.1004 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.7103 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8468 1.7019 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7794 2.4177 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.8000 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.2715 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -0.5466 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9970 -0.7341 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.9345 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -1.6973 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -0.2659 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.6585 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -2.6067 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.6479 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -3.6662 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -2.6045 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -4.5928 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -6.1471 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -4.8651 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -4.9133 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -6.2010 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -4.7875 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.7309 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.8715 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0965 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.0277 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -4.0384 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -2.8302 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.7117 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -4.2998 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -2.9132 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -2.4935 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.7585 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -0.0961 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.1577 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.3665 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2902 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 2.0121 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.9619 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.4434 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.5809 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.6275 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 4.4936 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 4.4409 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 4.9101 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 6.9700 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 3.8493 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 5.5882 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 3.4568 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 6.2980 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 5.7691 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 4.9096 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 3.1722 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 4.2157 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.2756 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 2.1804 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 1.1846 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 3.1613 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.0221 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -0.9422 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.2535 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -0.2102 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.3041 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -1.8139 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 4 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 1 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 6 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 6 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 6 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 6 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 6 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 1 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 M END > <DATABASE_ID> NP0022826 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H56O10/c1-24(2)35-25(3)15-16-27(37)18-29(39)20-31(41)22-33(43)23-32(42)21-30(40)19-28(38)17-26(36)13-11-9-7-5-4-6-8-10-12-14-34(44)45-35/h4-12,14-16,24-33,35-43H,13,17-23H2,1-3H3/b6-4-,7-5-,10-8-,11-9-,14-12-,16-15-/t25-,26-,27+,28-,29-,30+,31+,32-,33-,35+/m1/s1 > <INCHI_KEY> ZYHODWCHANZFES-XVUSWFQASA-N > <FORMULA> C35H56O10 > <MOLECULAR_WEIGHT> 636.823 > <EXACT_MASS> 636.387348003 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 69.28966226775304 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5Z,7Z,9Z,11Z,14R,16R,18S,20R,22S,24R,26S,28R,29Z,31R,32S)-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-32-(propan-2-yl)-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one > <ALOGPS_LOGP> 1.74 > <JCHEM_LOGP> 0.7960980746666662 > <ALOGPS_LOGS> -4.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.53200272346665 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.146951163363994 > <JCHEM_PKA_STRONGEST_BASIC> -2.74519568276472 > <JCHEM_POLAR_SURFACE_AREA> 188.14 > <JCHEM_REFRACTIVITY> 181.99420000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.35e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5Z,7Z,9Z,11Z,14R,16R,18S,20R,22S,24R,26S,28R,29Z,31R,32S)-14,16,18,20,22,24,26,28-octahydroxy-32-isopropyl-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022826 (RK-397)RDKit 3D 101101 0 0 0 0 0 0 0 0999 V2000 -6.5739 -1.3495 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.5898 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3883 -2.7116 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.8266 -0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8968 -2.0548 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.7852 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -2.1778 2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.2153 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -5.1083 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -4.9586 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -4.9810 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -5.1534 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.3296 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.9635 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.8366 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.6849 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -2.1823 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.9627 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -2.5619 1.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0852 -3.6345 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2750 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.8389 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6149 -0.6427 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 0.0934 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 1.4437 0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9236 2.2491 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 2.1140 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.7382 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1964 2.1353 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 4.2115 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 5.0647 -0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0598 6.3912 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 4.7312 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 4.5043 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2594 5.3692 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 4.8133 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 3.6555 -0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 4.1004 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.7103 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 1.7019 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7794 2.4177 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.8000 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.2715 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -0.5466 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9970 -0.7341 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -1.9345 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -1.6973 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 -0.2659 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.6585 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -2.6067 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.6479 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -3.6662 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -2.6045 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -4.5928 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -6.1471 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -4.8651 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -4.9133 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -6.2010 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -4.7875 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.7309 -3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.8715 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0965 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.0277 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -4.0384 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -2.8302 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.7117 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -4.2998 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -2.9132 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -2.4935 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.7585 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -0.0961 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.1577 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -0.3665 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.2902 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 2.0121 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.9619 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.4434 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 2.5809 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.6275 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 4.4936 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 4.4409 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 4.9101 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 6.9700 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 3.8493 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 5.5882 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 3.4568 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 6.2980 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 5.7691 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 4.9096 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 3.1722 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 4.2157 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.2756 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 2.1804 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 1.1846 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 3.1613 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 1.0221 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -0.9422 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.2535 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -0.2102 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.3041 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -1.8139 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 4 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 1 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 6 8 54 1 0 9 55 1 0 10 56 1 0 11 57 1 0 12 58 1 0 13 59 1 0 14 60 1 0 15 61 1 0 16 62 1 0 17 63 1 0 18 64 1 0 18 65 1 0 19 66 1 1 20 67 1 0 21 68 1 0 21 69 1 0 22 70 1 6 23 71 1 0 24 72 1 0 24 73 1 0 25 74 1 6 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 6 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 6 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 1 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 6 38 91 1 0 39 92 1 0 39 93 1 0 40 94 1 1 41 95 1 0 42 96 1 0 43 97 1 0 44 98 1 1 45 99 1 0 45100 1 0 45101 1 0 M END PDB for NP0022826 (RK-397)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.574 -1.349 0.263 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.226 -1.590 0.922 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.388 -2.712 1.890 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.161 -1.827 -0.136 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.897 -2.055 0.361 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.421 -2.785 1.403 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.762 -2.178 2.292 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.575 -4.215 1.639 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.756 -5.108 0.693 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.843 -4.959 -0.730 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.878 -4.981 -1.649 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.471 -5.153 -1.542 0.00 0.00 C+0 HETATM 13 C UNK 0 0.552 -4.330 -1.757 0.00 0.00 C+0 HETATM 14 C UNK 0 0.562 -2.963 -2.181 0.00 0.00 C+0 HETATM 15 C UNK 0 0.516 -1.837 -1.516 0.00 0.00 C+0 HETATM 16 C UNK 0 0.442 -1.685 -0.076 0.00 0.00 C+0 HETATM 17 C UNK 0 1.306 -2.182 0.791 0.00 0.00 C+0 HETATM 18 C UNK 0 2.469 -2.963 0.374 0.00 0.00 C+0 HETATM 19 C UNK 0 3.727 -2.562 1.160 0.00 0.00 C+0 HETATM 20 O UNK 0 4.085 -3.635 1.973 0.00 0.00 O+0 HETATM 21 C UNK 0 4.893 -2.275 0.251 0.00 0.00 C+0 HETATM 22 C UNK 0 4.857 -0.839 -0.271 0.00 0.00 C+0 HETATM 23 O UNK 0 3.615 -0.643 -0.824 0.00 0.00 O+0 HETATM 24 C UNK 0 5.197 0.093 0.848 0.00 0.00 C+0 HETATM 25 C UNK 0 5.665 1.444 0.380 0.00 0.00 C+0 HETATM 26 O UNK 0 5.924 2.249 1.468 0.00 0.00 O+0 HETATM 27 C UNK 0 4.729 2.114 -0.577 0.00 0.00 C+0 HETATM 28 C UNK 0 3.531 2.738 0.078 0.00 0.00 C+0 HETATM 29 O UNK 0 3.196 2.135 1.289 0.00 0.00 O+0 HETATM 30 C UNK 0 3.680 4.212 0.321 0.00 0.00 C+0 HETATM 31 C UNK 0 2.962 5.065 -0.683 0.00 0.00 C+0 HETATM 32 O UNK 0 3.060 6.391 -0.268 0.00 0.00 O+0 HETATM 33 C UNK 0 1.508 4.731 -0.827 0.00 0.00 C+0 HETATM 34 C UNK 0 0.800 4.504 0.472 0.00 0.00 C+0 HETATM 35 O UNK 0 1.259 5.369 1.462 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.685 4.813 0.247 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.337 3.656 -0.492 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.326 4.100 -1.369 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.873 2.710 0.553 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.847 1.702 -0.022 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.779 2.418 -0.766 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.105 0.800 -0.919 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.727 -0.272 -1.372 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.118 -0.547 -0.987 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.997 -0.734 -2.231 0.00 0.00 C+0 HETATM 46 H UNK 0 -6.717 -1.935 -0.654 0.00 0.00 H+0 HETATM 47 H UNK 0 -7.383 -1.697 0.969 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.780 -0.266 0.118 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.008 -0.659 1.504 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.428 -2.607 2.324 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.723 -2.648 2.768 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.399 -3.666 1.364 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.531 -2.604 -0.837 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.531 -4.593 2.696 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.893 -6.147 1.152 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.909 -4.865 -1.130 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.352 -4.913 -2.695 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.075 -6.201 -1.303 0.00 0.00 H+0 HETATM 59 H UNK 0 1.590 -4.787 -1.637 0.00 0.00 H+0 HETATM 60 H UNK 0 0.660 -2.731 -3.298 0.00 0.00 H+0 HETATM 61 H UNK 0 0.519 -0.872 -2.096 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.355 -1.097 0.367 0.00 0.00 H+0 HETATM 63 H UNK 0 1.184 -2.028 1.874 0.00 0.00 H+0 HETATM 64 H UNK 0 2.271 -4.038 0.539 0.00 0.00 H+0 HETATM 65 H UNK 0 2.750 -2.830 -0.682 0.00 0.00 H+0 HETATM 66 H UNK 0 3.512 -1.712 1.833 0.00 0.00 H+0 HETATM 67 H UNK 0 4.535 -4.300 1.363 0.00 0.00 H+0 HETATM 68 H UNK 0 4.740 -2.913 -0.667 0.00 0.00 H+0 HETATM 69 H UNK 0 5.864 -2.494 0.694 0.00 0.00 H+0 HETATM 70 H UNK 0 5.657 -0.759 -1.033 0.00 0.00 H+0 HETATM 71 H UNK 0 3.000 -0.096 -0.306 0.00 0.00 H+0 HETATM 72 H UNK 0 4.397 0.158 1.617 0.00 0.00 H+0 HETATM 73 H UNK 0 6.072 -0.367 1.393 0.00 0.00 H+0 HETATM 74 H UNK 0 6.640 1.290 -0.158 0.00 0.00 H+0 HETATM 75 H UNK 0 6.848 2.012 1.800 0.00 0.00 H+0 HETATM 76 H UNK 0 5.308 2.962 -1.048 0.00 0.00 H+0 HETATM 77 H UNK 0 4.477 1.443 -1.422 0.00 0.00 H+0 HETATM 78 H UNK 0 2.666 2.581 -0.601 0.00 0.00 H+0 HETATM 79 H UNK 0 3.573 2.628 2.066 0.00 0.00 H+0 HETATM 80 H UNK 0 3.437 4.494 1.371 0.00 0.00 H+0 HETATM 81 H UNK 0 4.776 4.441 0.208 0.00 0.00 H+0 HETATM 82 H UNK 0 3.446 4.910 -1.670 0.00 0.00 H+0 HETATM 83 H UNK 0 2.795 6.970 -1.031 0.00 0.00 H+0 HETATM 84 H UNK 0 1.341 3.849 -1.500 0.00 0.00 H+0 HETATM 85 H UNK 0 1.016 5.588 -1.329 0.00 0.00 H+0 HETATM 86 H UNK 0 0.830 3.457 0.827 0.00 0.00 H+0 HETATM 87 H UNK 0 1.121 6.298 1.127 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.817 5.769 -0.274 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.147 4.910 1.254 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.538 3.172 -1.089 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.935 4.216 -2.292 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.350 3.276 1.395 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.005 2.180 1.008 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.295 1.185 0.852 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.191 3.161 -0.266 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.058 1.022 -1.198 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.207 -0.942 -2.026 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.590 0.254 -0.409 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.962 -0.210 -2.136 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.500 -0.304 -3.124 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.133 -1.814 -2.452 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 4 49 CONECT 3 2 50 51 52 CONECT 4 2 5 44 53 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 54 CONECT 9 8 10 55 CONECT 10 9 11 56 CONECT 11 10 12 57 CONECT 12 11 13 58 CONECT 13 12 14 59 CONECT 14 13 15 60 CONECT 15 14 16 61 CONECT 16 15 17 62 CONECT 17 16 18 63 CONECT 18 17 19 64 65 CONECT 19 18 20 21 66 CONECT 20 19 67 CONECT 21 19 22 68 69 CONECT 22 21 23 24 70 CONECT 23 22 71 CONECT 24 22 25 72 73 CONECT 25 24 26 27 74 CONECT 26 25 75 CONECT 27 25 28 76 77 CONECT 28 27 29 30 78 CONECT 29 28 79 CONECT 30 28 31 80 81 CONECT 31 30 32 33 82 CONECT 32 31 83 CONECT 33 31 34 84 85 CONECT 34 33 35 36 86 CONECT 35 34 87 CONECT 36 34 37 88 89 CONECT 37 36 38 39 90 CONECT 38 37 91 CONECT 39 37 40 92 93 CONECT 40 39 41 42 94 CONECT 41 40 95 CONECT 42 40 43 96 CONECT 43 42 44 97 CONECT 44 43 45 4 98 CONECT 45 44 99 100 101 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 12 CONECT 59 13 CONECT 60 14 CONECT 61 15 CONECT 62 16 CONECT 63 17 CONECT 64 18 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 21 CONECT 69 21 CONECT 70 22 CONECT 71 23 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 26 CONECT 76 27 CONECT 77 27 CONECT 78 28 CONECT 79 29 CONECT 80 30 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 34 CONECT 87 35 CONECT 88 36 CONECT 89 36 CONECT 90 37 CONECT 91 38 CONECT 92 39 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 42 CONECT 97 43 CONECT 98 44 CONECT 99 45 CONECT 100 45 CONECT 101 45 MASTER 0 0 0 0 0 0 0 0 101 0 202 0 END SMILES for NP0022826 (RK-397)[H]O[C@@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022826 (RK-397)InChI=1S/C35H56O10/c1-24(2)35-25(3)15-16-27(37)18-29(39)20-31(41)22-33(43)23-32(42)21-30(40)19-28(38)17-26(36)13-11-9-7-5-4-6-8-10-12-14-34(44)45-35/h4-12,14-16,24-33,35-43H,13,17-23H2,1-3H3/b6-4-,7-5-,10-8-,11-9-,14-12-,16-15-/t25-,26-,27+,28-,29-,30+,31+,32-,33-,35+/m1/s1 3D Structure for NP0022826 (RK-397) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H56O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 636.8230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 636.38735 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5Z,7Z,9Z,11Z,14R,16R,18S,20R,22S,24R,26S,28R,29Z,31R,32S)-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-32-(propan-2-yl)-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5Z,7Z,9Z,11Z,14R,16R,18S,20R,22S,24R,26S,28R,29Z,31R,32S)-14,16,18,20,22,24,26,28-octahydroxy-32-isopropyl-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C1OC(=O)\C=C/C=C\C=C/C=C\C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C/C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H56O10/c1-24(2)35-25(3)15-16-27(37)18-29(39)20-31(41)22-33(43)23-32(42)21-30(40)19-28(38)17-26(36)13-11-9-7-5-4-6-8-10-12-14-34(44)45-35/h4-12,14-16,24-33,35-43H,13,17-23H2,1-3H3/b6-4-,7-5-,10-8-,11-9-,14-12-,16-15- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZYHODWCHANZFES-XVUSWFQASA-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 | NPA017861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 20010052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101656826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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