Showing NP-Card for acylated iminopseudotetrasaccharide (NP0031929)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:52:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:00:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0031929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | acylated iminopseudotetrasaccharide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | acylated iminopseudotetrasaccharide is found in Anabaena sp. It was first documented in 2006 (Thammana, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0031929 (acylated iminopseudotetrasaccharide)Mrv1652306202100523D 94 97 0 0 0 0 999 V2000 0.1536 -2.3349 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.0190 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -0.4903 0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7745 -0.9067 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7772 -0.5612 2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.2383 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1082 -0.3433 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 0.0342 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8761 -1.1210 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7221 -2.3724 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -0.7580 -0.6634 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7077 -0.2769 0.6924 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.4469 0.2985 1.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6521 1.7982 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4782 2.4222 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 1.9462 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.1213 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 1.7624 0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6763 3.2372 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2825 3.3910 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.0571 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6994 1.4636 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 2.4732 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 3.1229 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 2.2104 2.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0057 1.5137 1.8790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0054 2.5333 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.1502 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 3.2914 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 1.0462 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.8881 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7081 0.4461 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.7028 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.9718 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.4252 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.9406 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3607 1.3881 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.3786 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8696 2.2607 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.9913 -3.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 0.9687 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 0.2796 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.7728 -3.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 0.7668 -4.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5244 -0.5378 -5.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.9102 -4.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 0.8463 -5.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.2437 -3.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5774 2.3491 -3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.3540 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -2.6382 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -3.0410 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.8838 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.9919 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.5205 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.7887 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9174 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.2073 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -2.2698 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 -1.6104 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 0.0526 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.1199 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -0.2215 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 2.3540 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 3.4639 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.4029 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.9009 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 1.3543 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 1.7611 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.8433 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 3.6348 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 4.3087 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.3020 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.2358 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.8052 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.4786 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 0.7438 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 3.5979 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 4.1257 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 2.9713 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.0338 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.0939 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -1.8953 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -0.1518 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.7565 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 3.3863 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 0.1819 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 2.2577 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 1.4941 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -0.6394 -5.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.0726 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.0561 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 3.0591 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 2.0420 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 21 1 0 0 0 0 21 18 1 0 0 0 0 18 17 1 0 0 0 0 17 6 1 0 0 0 0 21 22 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 48 46 1 0 0 0 0 19 20 1 0 0 0 0 46 44 1 0 0 0 0 44 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 23 36 1 0 0 0 0 36 31 1 0 0 0 0 31 26 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 36 37 1 0 0 0 0 41 42 2 0 0 0 0 9 11 1 0 0 0 0 41 43 1 0 0 0 0 11 12 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 32 33 1 0 0 0 0 13 8 1 0 0 0 0 33 34 1 0 0 0 0 8 9 1 0 0 0 0 28 30 2 0 0 0 0 38 48 1 0 0 0 0 33 35 2 0 0 0 0 40 41 1 0 0 0 0 38 37 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 23 22 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 1 0 0 0 8 57 1 6 0 0 0 9 58 1 6 0 0 0 14 64 1 6 0 0 0 10 59 1 0 0 0 0 38 86 1 1 0 0 0 44 89 1 6 0 0 0 45 90 1 0 0 0 0 46 91 1 1 0 0 0 47 92 1 0 0 0 0 48 93 1 6 0 0 0 49 94 1 0 0 0 0 40 87 1 1 0 0 0 6 56 1 6 0 0 0 21 73 1 6 0 0 0 3 53 1 1 0 0 0 4 54 1 1 0 0 0 5 55 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 18 69 1 1 0 0 0 20 72 1 0 0 0 0 23 74 1 6 0 0 0 26 77 1 1 0 0 0 31 81 1 1 0 0 0 36 85 1 6 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 43 88 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 16 68 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END 3D MOL for NP0031929 (acylated iminopseudotetrasaccharide)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 0.1536 -2.3349 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.0190 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -0.4903 0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7745 -0.9067 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7772 -0.5612 2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.2383 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1082 -0.3433 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 0.0342 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8761 -1.1210 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7221 -2.3724 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -0.7580 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 -0.2769 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 0.2985 1.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6521 1.7982 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4782 2.4222 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 1.9462 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.1213 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 1.7624 0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6763 3.2372 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 3.3910 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.0571 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6994 1.4636 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 2.4732 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 3.1229 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 2.2104 2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 1.5137 1.8790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0054 2.5333 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.1502 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 3.2914 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 1.0462 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.8881 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7081 0.4461 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.7028 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.9718 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.4252 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.9406 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3607 1.3881 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.3786 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8696 2.2607 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.9913 -3.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 0.9687 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 0.2796 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.7728 -3.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 0.7668 -4.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5244 -0.5378 -5.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.9102 -4.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 0.8463 -5.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.2437 -3.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5774 2.3491 -3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.3540 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -2.6382 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -3.0410 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.8838 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.9919 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.5205 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.7887 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9174 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.2073 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -2.2698 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 -1.6104 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 0.0526 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.1199 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -0.2215 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 2.3540 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 3.4639 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.4029 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.9009 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 1.3543 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 1.7611 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.8433 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 3.6348 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 4.3087 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.3020 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.2358 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.8052 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.4786 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 0.7438 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 3.5979 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 4.1257 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 2.9713 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.0338 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.0939 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -1.8953 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -0.1518 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.7565 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 3.3863 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 0.1819 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 2.2577 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 1.4941 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -0.6394 -5.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.0726 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.0561 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 3.0591 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 2.0420 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 4 3 1 0 3 21 1 0 21 18 1 0 18 17 1 0 17 6 1 0 21 22 1 0 3 2 1 0 4 5 1 0 48 46 1 0 19 20 1 0 46 44 1 0 44 40 1 0 40 39 1 0 39 38 1 0 44 45 1 0 46 47 1 0 48 49 1 0 23 36 1 0 36 31 1 0 31 26 1 0 26 25 1 0 25 24 1 0 24 23 1 0 26 27 1 0 31 32 1 0 36 37 1 0 41 42 2 0 9 11 1 0 41 43 1 0 11 12 1 0 2 1 1 0 13 14 1 0 14 16 1 0 14 15 1 0 9 10 1 0 27 28 1 0 12 13 1 0 28 29 1 0 8 7 1 0 32 33 1 0 13 8 1 0 33 34 1 0 8 9 1 0 28 30 2 0 38 48 1 0 33 35 2 0 40 41 1 0 38 37 1 0 6 7 1 0 18 19 1 0 23 22 1 0 11 60 1 0 11 61 1 0 12 62 1 0 13 63 1 1 8 57 1 6 9 58 1 6 14 64 1 6 10 59 1 0 38 86 1 1 44 89 1 6 45 90 1 0 46 91 1 1 47 92 1 0 48 93 1 6 49 94 1 0 40 87 1 1 6 56 1 6 21 73 1 6 3 53 1 1 4 54 1 1 5 55 1 0 19 70 1 0 19 71 1 0 18 69 1 1 20 72 1 0 23 74 1 6 26 77 1 1 31 81 1 1 36 85 1 6 25 75 1 0 25 76 1 0 43 88 1 0 1 50 1 0 1 51 1 0 1 52 1 0 16 68 1 0 15 65 1 0 15 66 1 0 15 67 1 0 29 78 1 0 29 79 1 0 29 80 1 0 34 82 1 0 34 83 1 0 34 84 1 0 M END 3D SDF for NP0031929 (acylated iminopseudotetrasaccharide)Mrv1652306202100523D 94 97 0 0 0 0 999 V2000 0.1536 -2.3349 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.0190 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -0.4903 0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7745 -0.9067 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7772 -0.5612 2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.2383 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1082 -0.3433 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 0.0342 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8761 -1.1210 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7221 -2.3724 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -0.7580 -0.6634 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7077 -0.2769 0.6924 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.4469 0.2985 1.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6521 1.7982 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4782 2.4222 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 1.9462 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.1213 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 1.7624 0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6763 3.2372 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2825 3.3910 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.0571 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6994 1.4636 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 2.4732 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 3.1229 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 2.2104 2.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0057 1.5137 1.8790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0054 2.5333 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.1502 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 3.2914 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 1.0462 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.8881 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7081 0.4461 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.7028 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.9718 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.4252 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.9406 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3607 1.3881 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.3786 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8696 2.2607 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.9913 -3.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 0.9687 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 0.2796 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.7728 -3.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 0.7668 -4.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5244 -0.5378 -5.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.9102 -4.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 0.8463 -5.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.2437 -3.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5774 2.3491 -3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.3540 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -2.6382 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -3.0410 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.8838 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.9919 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.5205 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.7887 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9174 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.2073 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -2.2698 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 -1.6104 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 0.0526 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.1199 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -0.2215 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 2.3540 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 3.4639 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.4029 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.9009 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 1.3543 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 1.7611 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.8433 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 3.6348 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 4.3087 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.3020 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.2358 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.8052 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.4786 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 0.7438 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 3.5979 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 4.1257 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 2.9713 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.0338 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.0939 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -1.8953 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -0.1518 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.7565 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 3.3863 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 0.1819 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 2.2577 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 1.4941 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -0.6394 -5.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.0726 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.0561 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 3.0591 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 2.0420 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 21 1 0 0 0 0 21 18 1 0 0 0 0 18 17 1 0 0 0 0 17 6 1 0 0 0 0 21 22 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 48 46 1 0 0 0 0 19 20 1 0 0 0 0 46 44 1 0 0 0 0 44 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 23 36 1 0 0 0 0 36 31 1 0 0 0 0 31 26 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 36 37 1 0 0 0 0 41 42 2 0 0 0 0 9 11 1 0 0 0 0 41 43 1 0 0 0 0 11 12 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 32 33 1 0 0 0 0 13 8 1 0 0 0 0 33 34 1 0 0 0 0 8 9 1 0 0 0 0 28 30 2 0 0 0 0 38 48 1 0 0 0 0 33 35 2 0 0 0 0 40 41 1 0 0 0 0 38 37 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 23 22 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 1 0 0 0 8 57 1 6 0 0 0 9 58 1 6 0 0 0 14 64 1 6 0 0 0 10 59 1 0 0 0 0 38 86 1 1 0 0 0 44 89 1 6 0 0 0 45 90 1 0 0 0 0 46 91 1 1 0 0 0 47 92 1 0 0 0 0 48 93 1 6 0 0 0 49 94 1 0 0 0 0 40 87 1 1 0 0 0 6 56 1 6 0 0 0 21 73 1 6 0 0 0 3 53 1 1 0 0 0 4 54 1 1 0 0 0 5 55 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 18 69 1 1 0 0 0 20 72 1 0 0 0 0 23 74 1 6 0 0 0 26 77 1 1 0 0 0 31 81 1 1 0 0 0 36 85 1 6 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 43 88 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 16 68 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > <DATABASE_ID> NP0031929 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@]([H])(O[C@@]4([H])[C@@]([H])(O[H])C([H])([H])N([H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C28H45NO20/c1-8(31)14-19(11(34)5-29-14)46-27-18(38)22(41-4)20(12(6-30)45-27)47-28-24(21(44-10(3)33)13(7-42-28)43-9(2)32)49-26-17(37)15(35)16(36)23(48-26)25(39)40/h8,11-24,26-31,34-38H,5-7H2,1-4H3,(H,39,40)/t8-,11-,12+,13-,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+/m0/s1 > <INCHI_KEY> JGEFYCVFLNZUPI-PCENKPMASA-N > <FORMULA> C28H45NO20 > <MOLECULAR_WEIGHT> 715.655 > <EXACT_MASS> 715.253492853 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 67.00534458236343 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> -1.55 > <JCHEM_LOGP> -7.147168197326297 > <ALOGPS_LOGS> -1.21 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.983076895490829 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.760376553584935 > <JCHEM_PKA_STRONGEST_BASIC> 9.436438988479155 > <JCHEM_POLAR_SURFACE_AREA> 308.15 > <JCHEM_REFRACTIVITY> 149.22970000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.45e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0031929 (acylated iminopseudotetrasaccharide)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 0.1536 -2.3349 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.0190 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -0.4903 0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7745 -0.9067 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7772 -0.5612 2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.2383 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1082 -0.3433 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 0.0342 0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8761 -1.1210 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7221 -2.3724 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -0.7580 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 -0.2769 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 0.2985 1.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6521 1.7982 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4782 2.4222 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 1.9462 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.1213 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 1.7624 0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6763 3.2372 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 3.3910 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.0571 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6994 1.4636 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 2.4732 0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 3.1229 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 2.2104 2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 1.5137 1.8790 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0054 2.5333 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.1502 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 3.2914 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 1.0462 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.8881 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7081 0.4461 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.7028 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.9718 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.4252 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.9406 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3607 1.3881 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 2.3786 -2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8696 2.2607 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.9913 -3.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 0.9687 -4.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 0.2796 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.7728 -3.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 0.7668 -4.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5244 -0.5378 -5.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.9102 -4.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 0.8463 -5.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.2437 -3.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5774 2.3491 -3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.3540 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -2.6382 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -3.0410 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.8838 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.9919 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.5205 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.7887 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.9174 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.2073 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -2.2698 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 -1.6104 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 0.0526 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.1199 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -0.2215 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 2.3540 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 3.4639 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.4029 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.9009 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 1.3543 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 1.7611 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.8433 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 3.6348 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 4.3087 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 1.3020 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.2358 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.8052 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.4786 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 0.7438 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 3.5979 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 4.1257 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 2.9713 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.0338 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.0939 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -1.8953 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -0.1518 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.7565 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 3.3863 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 0.1819 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 2.2577 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 1.4941 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -0.6394 -5.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.0726 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.0561 -5.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 3.0591 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 2.0420 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 4 3 1 0 3 21 1 0 21 18 1 0 18 17 1 0 17 6 1 0 21 22 1 0 3 2 1 0 4 5 1 0 48 46 1 0 19 20 1 0 46 44 1 0 44 40 1 0 40 39 1 0 39 38 1 0 44 45 1 0 46 47 1 0 48 49 1 0 23 36 1 0 36 31 1 0 31 26 1 0 26 25 1 0 25 24 1 0 24 23 1 0 26 27 1 0 31 32 1 0 36 37 1 0 41 42 2 0 9 11 1 0 41 43 1 0 11 12 1 0 2 1 1 0 13 14 1 0 14 16 1 0 14 15 1 0 9 10 1 0 27 28 1 0 12 13 1 0 28 29 1 0 8 7 1 0 32 33 1 0 13 8 1 0 33 34 1 0 8 9 1 0 28 30 2 0 38 48 1 0 33 35 2 0 40 41 1 0 38 37 1 0 6 7 1 0 18 19 1 0 23 22 1 0 11 60 1 0 11 61 1 0 12 62 1 0 13 63 1 1 8 57 1 6 9 58 1 6 14 64 1 6 10 59 1 0 38 86 1 1 44 89 1 6 45 90 1 0 46 91 1 1 47 92 1 0 48 93 1 6 49 94 1 0 40 87 1 1 6 56 1 6 21 73 1 6 3 53 1 1 4 54 1 1 5 55 1 0 19 70 1 0 19 71 1 0 18 69 1 1 20 72 1 0 23 74 1 6 26 77 1 1 31 81 1 1 36 85 1 6 25 75 1 0 25 76 1 0 43 88 1 0 1 50 1 0 1 51 1 0 1 52 1 0 16 68 1 0 15 65 1 0 15 66 1 0 15 67 1 0 29 78 1 0 29 79 1 0 29 80 1 0 34 82 1 0 34 83 1 0 34 84 1 0 M END PDB for NP0031929 (acylated iminopseudotetrasaccharide)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.154 -2.335 -1.222 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.390 -1.019 -1.171 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.451 -0.490 0.169 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.775 -0.907 0.813 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.777 -0.561 2.209 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.954 -0.238 0.069 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.108 -0.343 0.921 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.316 0.034 0.250 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.876 -1.121 -0.580 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.722 -2.372 0.103 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.352 -0.758 -0.663 0.00 0.00 C+0 HETATM 12 N UNK 0 -7.708 -0.277 0.692 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.447 0.299 1.260 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.652 1.798 1.558 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.478 2.422 2.297 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.821 1.946 2.372 0.00 0.00 O+0 HETATM 17 O UNK 0 -2.734 1.121 -0.292 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.655 1.762 0.398 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.676 3.237 -0.037 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.283 3.391 -1.408 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.314 1.057 0.085 0.00 0.00 C+0 HETATM 22 O UNK 0 0.699 1.464 1.015 0.00 0.00 O+0 HETATM 23 C UNK 0 1.608 2.473 0.571 0.00 0.00 C+0 HETATM 24 O UNK 0 2.138 3.123 1.735 0.00 0.00 O+0 HETATM 25 C UNK 0 2.842 2.210 2.594 0.00 0.00 C+0 HETATM 26 C UNK 0 4.006 1.514 1.879 0.00 0.00 C+0 HETATM 27 O UNK 0 5.005 2.533 1.616 0.00 0.00 O+0 HETATM 28 C UNK 0 6.307 2.150 1.721 0.00 0.00 C+0 HETATM 29 C UNK 0 7.204 3.291 1.352 0.00 0.00 C+0 HETATM 30 O UNK 0 6.701 1.046 2.068 0.00 0.00 O+0 HETATM 31 C UNK 0 3.541 0.888 0.550 0.00 0.00 C+0 HETATM 32 O UNK 0 4.708 0.446 -0.183 0.00 0.00 O+0 HETATM 33 C UNK 0 4.592 -0.703 -0.897 0.00 0.00 C+0 HETATM 34 C UNK 0 5.867 -0.972 -1.636 0.00 0.00 C+0 HETATM 35 O UNK 0 3.606 -1.425 -0.939 0.00 0.00 O+0 HETATM 36 C UNK 0 2.789 1.941 -0.280 0.00 0.00 C+0 HETATM 37 O UNK 0 2.361 1.388 -1.533 0.00 0.00 O+0 HETATM 38 C UNK 0 2.181 2.379 -2.550 0.00 0.00 C+0 HETATM 39 O UNK 0 0.870 2.261 -3.106 0.00 0.00 O+0 HETATM 40 C UNK 0 0.651 0.991 -3.741 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.780 0.969 -4.264 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.147 0.280 -5.209 0.00 0.00 O+0 HETATM 43 O UNK 0 -1.629 1.773 -3.583 0.00 0.00 O+0 HETATM 44 C UNK 0 1.634 0.767 -4.897 0.00 0.00 C+0 HETATM 45 O UNK 0 1.524 -0.538 -5.485 0.00 0.00 O+0 HETATM 46 C UNK 0 3.068 0.910 -4.376 0.00 0.00 C+0 HETATM 47 O UNK 0 4.000 0.846 -5.470 0.00 0.00 O+0 HETATM 48 C UNK 0 3.245 2.244 -3.654 0.00 0.00 C+0 HETATM 49 O UNK 0 4.577 2.349 -3.137 0.00 0.00 O+0 HETATM 50 H UNK 0 1.161 -2.354 -0.799 0.00 0.00 H+0 HETATM 51 H UNK 0 0.211 -2.638 -2.271 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.490 -3.041 -0.691 0.00 0.00 H+0 HETATM 53 H UNK 0 0.389 -0.884 0.757 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.918 -1.992 0.777 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.720 -0.521 2.467 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.138 -0.789 -0.861 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.170 0.917 -0.386 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.402 -1.207 -1.561 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.962 -2.270 0.705 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.981 -1.610 -0.937 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.517 0.053 -1.382 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.912 -1.120 1.241 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.249 -0.222 2.207 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.835 2.354 0.630 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.700 3.464 2.553 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.565 2.403 1.697 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.289 1.901 3.241 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.480 1.354 1.954 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.865 1.761 1.474 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.011 3.843 0.583 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.693 3.635 0.055 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.517 4.309 -1.647 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.009 1.302 -0.931 0.00 0.00 H+0 HETATM 74 H UNK 0 1.068 3.236 0.007 0.00 0.00 H+0 HETATM 75 H UNK 0 3.223 2.805 3.431 0.00 0.00 H+0 HETATM 76 H UNK 0 2.138 1.479 3.005 0.00 0.00 H+0 HETATM 77 H UNK 0 4.420 0.744 2.540 0.00 0.00 H+0 HETATM 78 H UNK 0 7.008 3.598 0.322 0.00 0.00 H+0 HETATM 79 H UNK 0 7.044 4.126 2.040 0.00 0.00 H+0 HETATM 80 H UNK 0 8.247 2.971 1.427 0.00 0.00 H+0 HETATM 81 H UNK 0 2.888 0.034 0.768 0.00 0.00 H+0 HETATM 82 H UNK 0 6.688 -1.094 -0.925 0.00 0.00 H+0 HETATM 83 H UNK 0 5.763 -1.895 -2.212 0.00 0.00 H+0 HETATM 84 H UNK 0 6.074 -0.152 -2.328 0.00 0.00 H+0 HETATM 85 H UNK 0 3.496 2.757 -0.486 0.00 0.00 H+0 HETATM 86 H UNK 0 2.247 3.386 -2.123 0.00 0.00 H+0 HETATM 87 H UNK 0 0.726 0.182 -3.011 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.178 2.258 -2.843 0.00 0.00 H+0 HETATM 89 H UNK 0 1.466 1.494 -5.702 0.00 0.00 H+0 HETATM 90 H UNK 0 0.593 -0.639 -5.780 0.00 0.00 H+0 HETATM 91 H UNK 0 3.330 0.073 -3.719 0.00 0.00 H+0 HETATM 92 H UNK 0 3.726 0.056 -5.981 0.00 0.00 H+0 HETATM 93 H UNK 0 3.122 3.059 -4.378 0.00 0.00 H+0 HETATM 94 H UNK 0 5.152 2.042 -3.869 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 3 1 CONECT 3 4 21 2 53 CONECT 4 6 3 5 54 CONECT 5 4 55 CONECT 6 4 17 7 56 CONECT 7 8 6 CONECT 8 7 13 9 57 CONECT 9 11 10 8 58 CONECT 10 9 59 CONECT 11 9 12 60 61 CONECT 12 11 13 62 CONECT 13 14 12 8 63 CONECT 14 13 16 15 64 CONECT 15 14 65 66 67 CONECT 16 14 68 CONECT 17 18 6 CONECT 18 21 17 19 69 CONECT 19 20 18 70 71 CONECT 20 19 72 CONECT 21 3 18 22 73 CONECT 22 21 23 CONECT 23 36 24 22 74 CONECT 24 25 23 CONECT 25 26 24 75 76 CONECT 26 31 25 27 77 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 78 79 80 CONECT 30 28 CONECT 31 36 26 32 81 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 82 83 84 CONECT 35 33 CONECT 36 23 31 37 85 CONECT 37 36 38 CONECT 38 39 48 37 86 CONECT 39 40 38 CONECT 40 44 39 41 87 CONECT 41 42 43 40 CONECT 42 41 CONECT 43 41 88 CONECT 44 46 40 45 89 CONECT 45 44 90 CONECT 46 48 44 47 91 CONECT 47 46 92 CONECT 48 46 49 38 93 CONECT 49 48 94 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 3 CONECT 54 4 CONECT 55 5 CONECT 56 6 CONECT 57 8 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 13 CONECT 64 14 CONECT 65 15 CONECT 66 15 CONECT 67 15 CONECT 68 16 CONECT 69 18 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 23 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 29 CONECT 79 29 CONECT 80 29 CONECT 81 31 CONECT 82 34 CONECT 83 34 CONECT 84 34 CONECT 85 36 CONECT 86 38 CONECT 87 40 CONECT 88 43 CONECT 89 44 CONECT 90 45 CONECT 91 46 CONECT 92 47 CONECT 93 48 CONECT 94 49 MASTER 0 0 0 0 0 0 0 0 94 0 194 0 END SMILES for NP0031929 (acylated iminopseudotetrasaccharide)[H]OC(=O)[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@]([H])(O[C@@]4([H])[C@@]([H])(O[H])C([H])([H])N([H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0031929 (acylated iminopseudotetrasaccharide)InChI=1S/C28H45NO20/c1-8(31)14-19(11(34)5-29-14)46-27-18(38)22(41-4)20(12(6-30)45-27)47-28-24(21(44-10(3)33)13(7-42-28)43-9(2)32)49-26-17(37)15(35)16(36)23(48-26)25(39)40/h8,11-24,26-31,34-38H,5-7H2,1-4H3,(H,39,40)/t8-,11-,12+,13-,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+/m0/s1 3D Structure for NP0031929 (acylated iminopseudotetrasaccharide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H45NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.6550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.25349 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S)-4,5-bis(acetyloxy)-2-{[(2R,3R,4R,5R,6S)-5-hydroxy-6-{[(2R,3R,4S)-4-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy}-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@]([H])(O[C@@]4([H])[C@@]([H])(O[H])C([H])([H])N([H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H45NO20/c1-8(31)14-19(11(34)5-29-14)46-27-18(38)22(41-4)20(12(6-30)45-27)47-28-24(21(44-10(3)33)13(7-42-28)43-9(2)32)49-26-17(37)15(35)16(36)23(48-26)25(39)40/h8,11-24,26-31,34-38H,5-7H2,1-4H3,(H,39,40)/t8-,11-,12+,13-,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JGEFYCVFLNZUPI-PCENKPMASA-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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