Showing NP-Card for Octacosamicin B (NP0020995)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:18:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020995 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Octacosamicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Octacosamicin B is found in Amycolatopsis and Amycolatopsis azurea. It was first documented in 1988 (PMID: 3198489). Based on a literature review very few articles have been published on 2-{[(12E,14E,20E,22E)-1,2,3,5,7-pentahydroxy-28-(N-hydroxycarbamimidamido)-8-methyl-19-oxooctacosa-12,14,20,22-tetraen-1-ylidene]amino}acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020995 (Octacosamicin B)Mrv1652307042107563D 99 98 0 0 0 0 999 V2000 5.8988 0.3405 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -0.2454 -1.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7094 -1.0592 -1.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3482 -0.5380 -1.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8945 0.6256 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4309 0.9324 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.2196 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.5519 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.1666 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 0.0141 -3.0732 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6615 1.0681 -2.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8278 0.8434 -0.8761 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5812 2.0000 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.9156 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 2.1018 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 1.1938 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 1.4420 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0419 0.5949 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 0.7339 -1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1680 -0.4387 -0.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7675 -0.5324 0.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4171 -1.7088 1.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9202 -1.6309 1.1812 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4244 -0.4650 1.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0239 0.5343 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2928 -0.3542 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8220 0.7320 3.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6756 -1.4315 4.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 0.5317 -0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7300 1.7585 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 0.8777 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8381 -0.2490 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8727 -1.1286 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.3821 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3241 -0.5606 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4673 -1.2769 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -1.4404 1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3539 -2.3777 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 -0.6851 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.2756 2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -0.9342 3.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0483 -0.1380 4.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6842 1.2671 4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.5793 3.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 2.2688 5.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 1.2496 -3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.5758 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -0.4911 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -1.0804 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.0480 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.4812 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.3946 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.3404 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.5948 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.6250 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 1.7757 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.6183 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 1.4055 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.0039 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9892 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2763 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.0134 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.3501 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.7155 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -0.0405 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 2.9945 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 0.3158 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 2.3236 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -0.2851 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8482 1.6920 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 0.8034 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2637 -0.2520 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 -1.3524 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6669 -0.6576 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 0.3773 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0975 -2.6818 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 -1.7059 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 -1.6692 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3422 -2.5412 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8815 0.2076 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5498 1.5009 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9429 -1.9499 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6863 -1.6467 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.0197 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 2.1754 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 1.4099 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 1.6787 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -0.8407 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -2.0936 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 1.0352 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 1.0889 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 0.0573 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 -0.7589 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3452 -2.0223 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7209 -2.3878 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -1.7069 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1612 -0.1935 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 -0.5716 5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7643 2.0297 6.4645 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 3 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 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 6 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 25 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 1 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 1 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 37 94 1 6 0 0 0 38 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 0 0 0 0 M END 3D MOL for NP0020995 (Octacosamicin B)RDKit 3D 99 98 0 0 0 0 0 0 0 0999 V2000 5.8988 0.3405 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -0.2454 -1.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7094 -1.0592 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -0.5380 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 0.6256 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.9324 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.2196 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.5519 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.1666 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 0.0141 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 1.0681 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 0.8434 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 2.0000 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.9156 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 2.1018 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 1.1938 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 1.4420 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0419 0.5949 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 0.7339 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1680 -0.4387 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7675 -0.5324 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4171 -1.7088 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9202 -1.6309 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4244 -0.4650 1.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0239 0.5343 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2928 -0.3542 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8220 0.7320 3.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6756 -1.4315 4.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 0.5317 -0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7300 1.7585 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 0.8777 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8381 -0.2490 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8727 -1.1286 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.3821 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5606 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4673 -1.2769 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -1.4404 1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3539 -2.3777 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 -0.6851 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.2756 2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -0.9342 3.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0483 -0.1380 4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 1.2671 4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.5793 3.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 2.2688 5.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 1.2496 -3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.5758 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -0.4911 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -1.0804 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.0480 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.4812 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.3946 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.3404 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.5948 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.6250 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 1.7757 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.6183 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 1.4055 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.0039 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9892 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2763 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.0134 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.3501 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.7155 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -0.0405 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 2.9945 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 0.3158 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 2.3236 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -0.2851 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8482 1.6920 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 0.8034 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2637 -0.2520 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 -1.3524 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6669 -0.6576 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 0.3773 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0975 -2.6818 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 -1.7059 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 -1.6692 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3422 -2.5412 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8815 0.2076 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5498 1.5009 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9429 -1.9499 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6863 -1.6467 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.0197 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 2.1754 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 1.4099 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 1.6787 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -0.8407 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -2.0936 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 1.0352 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 1.0889 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 0.0573 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 -0.7589 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3452 -2.0223 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7209 -2.3878 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -1.7069 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1612 -0.1935 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 -0.5716 5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7643 2.0297 6.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 2 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 6 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 15 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 25 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 1 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 1 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 1 36 93 1 0 37 94 1 6 38 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 45 99 1 0 M END 3D SDF for NP0020995 (Octacosamicin B)Mrv1652307042107563D 99 98 0 0 0 0 999 V2000 5.8988 0.3405 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -0.2454 -1.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7094 -1.0592 -1.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3482 -0.5380 -1.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8945 0.6256 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4309 0.9324 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.2196 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.5519 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.1666 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 0.0141 -3.0732 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6615 1.0681 -2.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8278 0.8434 -0.8761 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5812 2.0000 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.9156 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 2.1018 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 1.1938 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 1.4420 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0419 0.5949 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 0.7339 -1.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1680 -0.4387 -0.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7675 -0.5324 0.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4171 -1.7088 1.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9202 -1.6309 1.1812 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4244 -0.4650 1.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0239 0.5343 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2928 -0.3542 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8220 0.7320 3.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6756 -1.4315 4.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 0.5317 -0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7300 1.7585 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 0.8777 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8381 -0.2490 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8727 -1.1286 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.3821 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3241 -0.5606 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4673 -1.2769 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -1.4404 1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3539 -2.3777 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 -0.6851 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.2756 2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -0.9342 3.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0483 -0.1380 4.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6842 1.2671 4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.5793 3.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 2.2688 5.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 1.2496 -3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.5758 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -0.4911 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -1.0804 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.0480 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.4812 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.3946 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.3404 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.5948 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.6250 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 1.7757 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.6183 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 1.4055 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.0039 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9892 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2763 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.0134 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.3501 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.7155 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -0.0405 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 2.9945 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 0.3158 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 2.3236 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -0.2851 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8482 1.6920 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 0.8034 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2637 -0.2520 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 -1.3524 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6669 -0.6576 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 0.3773 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0975 -2.6818 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 -1.7059 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 -1.6692 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3422 -2.5412 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8815 0.2076 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5498 1.5009 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9429 -1.9499 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6863 -1.6467 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.0197 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 2.1754 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 1.4099 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 1.6787 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -0.8407 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -2.0936 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 1.0352 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 1.0889 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 0.0573 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 -0.7589 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3452 -2.0223 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7209 -2.3878 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -1.7069 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1612 -0.1935 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 -0.5716 5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7643 2.0297 6.4645 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 3 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 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 6 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 25 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 1 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 1 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 37 94 1 6 0 0 0 38 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 0 0 0 0 M END > <DATABASE_ID> NP0020995 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C32H54N4O9/c1-24(27(39)21-26(38)22-28(40)30(43)31(44)35-23-29(41)42)17-13-9-5-2-3-6-10-14-18-25(37)19-15-11-7-4-8-12-16-20-36(45)32(33)34/h2-3,5-7,11,15,19,24,26-28,30,38-40,43,45H,4,8-10,12-14,16-18,20-23H2,1H3,(H3,33,34)(H,35,44)(H,41,42)/b5-2+,6-3+,11-7+,19-15+/t24-,26-,27-,28+,30+/m1/s1 > <INCHI_KEY> YRBWJHGUKBSDDE-RLZHPBLRSA-N > <FORMULA> C32H54N4O9 > <MOLECULAR_WEIGHT> 638.803 > <EXACT_MASS> 638.389079335 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 71.65146482222559 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,3S,5R,7R,8R,12E,14E,20E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-8-methyl-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid > <ALOGPS_LOGP> 2.90 > <JCHEM_LOGP> 0.0819535399353159 > <ALOGPS_LOGS> -5.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.182045949222976 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2864882054875073 > <JCHEM_PKA_STRONGEST_BASIC> 10.04839566295105 > <JCHEM_POLAR_SURFACE_AREA> 237.72999999999996 > <JCHEM_REFRACTIVITY> 186.8261000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.45e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,3S,5R,7R,8R,12E,14E,20E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-8-methyl-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020995 (Octacosamicin B)RDKit 3D 99 98 0 0 0 0 0 0 0 0999 V2000 5.8988 0.3405 -3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -0.2454 -1.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7094 -1.0592 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -0.5380 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 0.6256 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.9324 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.2196 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.5519 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.1666 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 0.0141 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 1.0681 -2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 0.8434 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 2.0000 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.9156 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 2.1018 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 1.1938 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 1.4420 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0419 0.5949 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 0.7339 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1680 -0.4387 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7675 -0.5324 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4171 -1.7088 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9202 -1.6309 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4244 -0.4650 1.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0239 0.5343 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2928 -0.3542 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8220 0.7320 3.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6756 -1.4315 4.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 0.5317 -0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7300 1.7585 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 0.8777 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8381 -0.2490 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8727 -1.1286 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 0.3821 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -0.5606 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4673 -1.2769 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -1.4404 1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3539 -2.3777 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 -0.6851 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.2756 2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -0.9342 3.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0483 -0.1380 4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 1.2671 4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.5793 3.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 2.2688 5.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 1.2496 -3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.5758 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -0.4911 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -1.0804 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.0480 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.4812 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.3946 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.3404 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.5948 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.6250 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 1.7757 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.6183 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 1.4055 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.0039 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9892 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.2763 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.0134 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.3501 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.7155 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -0.0405 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 2.9945 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 0.3158 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 2.3236 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 -0.2851 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8482 1.6920 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 0.8034 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2637 -0.2520 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 -1.3524 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6669 -0.6576 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 0.3773 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0975 -2.6818 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0689 -1.7059 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 -1.6692 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3422 -2.5412 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8815 0.2076 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5498 1.5009 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9429 -1.9499 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6863 -1.6467 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.0197 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 2.1754 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 1.4099 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 1.6787 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -0.8407 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -2.0936 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 1.0352 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 1.0889 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 0.0573 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 -0.7589 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3452 -2.0223 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7209 -2.3878 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -1.7069 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1612 -0.1935 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 -0.5716 5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7643 2.0297 6.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 2 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 6 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 15 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 25 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 1 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 1 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 1 36 93 1 0 37 94 1 6 38 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 45 99 1 0 M END PDB for NP0020995 (Octacosamicin B)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 5.899 0.341 -3.077 0.00 0.00 C+0 HETATM 2 C UNK 0 5.904 -0.245 -1.694 0.00 0.00 C+0 HETATM 3 C UNK 0 4.709 -1.059 -1.399 0.00 0.00 C+0 HETATM 4 C UNK 0 3.348 -0.538 -1.514 0.00 0.00 C+0 HETATM 5 C UNK 0 2.894 0.626 -0.733 0.00 0.00 C+0 HETATM 6 C UNK 0 1.431 0.932 -0.957 0.00 0.00 C+0 HETATM 7 C UNK 0 0.691 0.220 -1.758 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.754 0.552 -1.958 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.502 -0.167 -2.768 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.913 0.014 -3.073 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.662 1.068 -2.354 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.828 0.843 -0.876 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.581 2.000 -0.321 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.905 2.916 0.242 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.004 2.102 -0.403 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.769 1.194 -0.986 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.217 1.442 -0.987 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.042 0.595 -1.546 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.514 0.734 -1.611 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.168 -0.439 -0.927 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.768 -0.532 0.530 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.417 -1.709 1.209 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.920 -1.631 1.181 0.00 0.00 C+0 HETATM 24 N UNK 0 -13.424 -0.465 1.855 0.00 0.00 N+0 HETATM 25 O UNK 0 -14.024 0.534 1.183 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.293 -0.354 3.264 0.00 0.00 C+0 HETATM 27 N UNK 0 -12.822 0.732 3.757 0.00 0.00 N+0 HETATM 28 N UNK 0 -13.676 -1.432 4.128 0.00 0.00 N+0 HETATM 29 C UNK 0 6.427 0.532 -0.582 0.00 0.00 C+0 HETATM 30 O UNK 0 5.730 1.759 -0.364 0.00 0.00 O+0 HETATM 31 C UNK 0 7.865 0.878 -0.512 0.00 0.00 C+0 HETATM 32 C UNK 0 8.838 -0.249 -0.453 0.00 0.00 C+0 HETATM 33 O UNK 0 8.873 -1.129 -1.486 0.00 0.00 O+0 HETATM 34 C UNK 0 10.196 0.382 -0.177 0.00 0.00 C+0 HETATM 35 C UNK 0 11.324 -0.561 -0.088 0.00 0.00 C+0 HETATM 36 O UNK 0 11.467 -1.277 -1.277 0.00 0.00 O+0 HETATM 37 C UNK 0 11.352 -1.440 1.133 0.00 0.00 C+0 HETATM 38 O UNK 0 10.354 -2.378 1.121 0.00 0.00 O+0 HETATM 39 C UNK 0 11.512 -0.685 2.379 0.00 0.00 C+0 HETATM 40 O UNK 0 12.348 0.276 2.352 0.00 0.00 O+0 HETATM 41 N UNK 0 10.829 -0.934 3.581 0.00 0.00 N+0 HETATM 42 C UNK 0 11.048 -0.138 4.774 0.00 0.00 C+0 HETATM 43 C UNK 0 10.684 1.267 4.489 0.00 0.00 C+0 HETATM 44 O UNK 0 10.273 1.579 3.352 0.00 0.00 O+0 HETATM 45 O UNK 0 10.786 2.269 5.462 0.00 0.00 O+0 HETATM 46 H UNK 0 5.284 1.250 -3.181 0.00 0.00 H+0 HETATM 47 H UNK 0 6.909 0.576 -3.450 0.00 0.00 H+0 HETATM 48 H UNK 0 5.543 -0.491 -3.756 0.00 0.00 H+0 HETATM 49 H UNK 0 6.742 -1.080 -1.857 0.00 0.00 H+0 HETATM 50 H UNK 0 4.766 -2.048 -1.983 0.00 0.00 H+0 HETATM 51 H UNK 0 4.783 -1.481 -0.332 0.00 0.00 H+0 HETATM 52 H UNK 0 2.643 -1.395 -1.240 0.00 0.00 H+0 HETATM 53 H UNK 0 3.039 -0.340 -2.583 0.00 0.00 H+0 HETATM 54 H UNK 0 3.359 1.595 -1.148 0.00 0.00 H+0 HETATM 55 H UNK 0 3.051 0.625 0.339 0.00 0.00 H+0 HETATM 56 H UNK 0 1.024 1.776 -0.418 0.00 0.00 H+0 HETATM 57 H UNK 0 1.117 -0.618 -2.279 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.167 1.406 -1.452 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.945 -1.004 -3.256 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.407 -0.989 -3.027 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.983 0.276 -4.178 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.040 2.013 -2.437 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.619 1.350 -2.843 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.922 0.716 -0.293 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.532 -0.041 -0.720 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.480 2.994 0.052 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.346 0.316 -1.442 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.630 2.324 -0.527 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.592 -0.285 -1.998 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.848 1.692 -1.153 0.00 0.00 H+0 HETATM 71 H UNK 0 -10.782 0.803 -2.677 0.00 0.00 H+0 HETATM 72 H UNK 0 -12.264 -0.252 -0.961 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.857 -1.352 -1.468 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.667 -0.658 0.618 0.00 0.00 H+0 HETATM 75 H UNK 0 -11.043 0.377 1.094 0.00 0.00 H+0 HETATM 76 H UNK 0 -11.098 -2.682 0.797 0.00 0.00 H+0 HETATM 77 H UNK 0 -11.069 -1.706 2.273 0.00 0.00 H+0 HETATM 78 H UNK 0 -13.268 -1.669 0.114 0.00 0.00 H+0 HETATM 79 H UNK 0 -13.342 -2.541 1.658 0.00 0.00 H+0 HETATM 80 H UNK 0 -14.882 0.208 0.785 0.00 0.00 H+0 HETATM 81 H UNK 0 -12.550 1.501 3.114 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.943 -1.950 4.634 0.00 0.00 H+0 HETATM 83 H UNK 0 -14.686 -1.647 4.209 0.00 0.00 H+0 HETATM 84 H UNK 0 6.209 -0.020 0.388 0.00 0.00 H+0 HETATM 85 H UNK 0 5.677 2.175 -1.261 0.00 0.00 H+0 HETATM 86 H UNK 0 8.002 1.410 0.488 0.00 0.00 H+0 HETATM 87 H UNK 0 8.171 1.679 -1.228 0.00 0.00 H+0 HETATM 88 H UNK 0 8.567 -0.841 0.471 0.00 0.00 H+0 HETATM 89 H UNK 0 8.922 -2.094 -1.205 0.00 0.00 H+0 HETATM 90 H UNK 0 10.055 1.035 0.694 0.00 0.00 H+0 HETATM 91 H UNK 0 10.402 1.089 -1.031 0.00 0.00 H+0 HETATM 92 H UNK 0 12.279 0.057 -0.018 0.00 0.00 H+0 HETATM 93 H UNK 0 11.153 -0.759 -2.058 0.00 0.00 H+0 HETATM 94 H UNK 0 12.345 -2.022 1.008 0.00 0.00 H+0 HETATM 95 H UNK 0 9.721 -2.388 1.846 0.00 0.00 H+0 HETATM 96 H UNK 0 10.144 -1.707 3.650 0.00 0.00 H+0 HETATM 97 H UNK 0 12.161 -0.194 5.005 0.00 0.00 H+0 HETATM 98 H UNK 0 10.543 -0.572 5.651 0.00 0.00 H+0 HETATM 99 H UNK 0 10.764 2.030 6.465 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 29 49 CONECT 3 2 4 50 51 CONECT 4 3 5 52 53 CONECT 5 4 6 54 55 CONECT 6 5 7 56 CONECT 7 6 8 57 CONECT 8 7 9 58 CONECT 9 8 10 59 CONECT 10 9 11 60 61 CONECT 11 10 12 62 63 CONECT 12 11 13 64 65 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 66 CONECT 16 15 17 67 CONECT 17 16 18 68 CONECT 18 17 19 69 CONECT 19 18 20 70 71 CONECT 20 19 21 72 73 CONECT 21 20 22 74 75 CONECT 22 21 23 76 77 CONECT 23 22 24 78 79 CONECT 24 23 25 26 CONECT 25 24 80 CONECT 26 24 27 28 CONECT 27 26 81 CONECT 28 26 82 83 CONECT 29 2 30 31 84 CONECT 30 29 85 CONECT 31 29 32 86 87 CONECT 32 31 33 34 88 CONECT 33 32 89 CONECT 34 32 35 90 91 CONECT 35 34 36 37 92 CONECT 36 35 93 CONECT 37 35 38 39 94 CONECT 38 37 95 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 96 CONECT 42 41 43 97 98 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 99 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 7 CONECT 58 8 CONECT 59 9 CONECT 60 10 CONECT 61 10 CONECT 62 11 CONECT 63 11 CONECT 64 12 CONECT 65 12 CONECT 66 15 CONECT 67 16 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 20 CONECT 74 21 CONECT 75 21 CONECT 76 22 CONECT 77 22 CONECT 78 23 CONECT 79 23 CONECT 80 25 CONECT 81 27 CONECT 82 28 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 31 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 34 CONECT 92 35 CONECT 93 36 CONECT 94 37 CONECT 95 38 CONECT 96 41 CONECT 97 42 CONECT 98 42 CONECT 99 45 MASTER 0 0 0 0 0 0 0 0 99 0 196 0 END SMILES for NP0020995 (Octacosamicin B)[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C(=O)O[H] INCHI for NP0020995 (Octacosamicin B)InChI=1S/C32H54N4O9/c1-24(27(39)21-26(38)22-28(40)30(43)31(44)35-23-29(41)42)17-13-9-5-2-3-6-10-14-18-25(37)19-15-11-7-4-8-12-16-20-36(45)32(33)34/h2-3,5-7,11,15,19,24,26-28,30,38-40,43,45H,4,8-10,12-14,16-18,20-23H2,1H3,(H3,33,34)(H,35,44)(H,41,42)/b5-2+,6-3+,11-7+,19-15+/t24-,26-,27-,28+,30+/m1/s1 3D Structure for NP0020995 (Octacosamicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H54N4O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.8030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.38908 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,3S,5R,7R,8R,12E,14E,20E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-8-methyl-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,3S,5R,7R,8R,12E,14E,20E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-8-methyl-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CCC\C=C\C=C\CCCC(=O)\C=C\C=C\CCCCCN(O)C(N)=N)C(O)CC(O)CC(O)C(O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H54N4O9/c1-24(27(39)21-26(38)22-28(40)30(43)31(44)35-23-29(41)42)17-13-9-5-2-3-6-10-14-18-25(37)19-15-11-7-4-8-12-16-20-36(45)32(33)34/h2-3,5-7,11,15,19,24,26-28,30,38-40,43,45H,4,8-10,12-14,16-18,20-23H2,1H3,(H3,33,34)(H,35,44)(H,41,42)/b5-2+,6-3+,11-7+,19-15+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YRBWJHGUKBSDDE-RLZHPBLRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA020763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4948149 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6444218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|