Showing NP-Card for assamicin III (NP0028801)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 20:35:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:55:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0028801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | assamicin III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | assamicin III is found in Aesculus assamica Griff. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Assamicin III (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0028801 (assamicin III)Mrv1652306192122353D 185193 0 0 0 0 999 V2000 -7.6781 -13.1628 7.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -13.0432 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 -12.0232 6.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -12.0237 7.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 -10.8611 6.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -10.9339 5.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -9.7328 6.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -8.4940 6.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8833 -7.9738 4.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8687 -8.8703 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 -6.6608 4.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -5.7045 5.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5934 -4.4202 5.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -3.8268 4.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2261 -3.7982 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3640 -5.1461 2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -2.9649 1.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4434 -2.6833 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5874 -1.9423 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -1.6200 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 -0.8542 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 -1.9051 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.6133 2.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3540 -1.7198 3.6737 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2744 -2.4171 4.6931 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5357 -1.5705 4.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.5455 6.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.8209 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 0.5183 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 1.4619 0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1857 0.8134 -0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4516 1.7771 -1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4066 2.3289 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 2.9994 -0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1147 3.8460 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2785 3.0140 -1.8866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1319 3.8852 -2.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 4.1761 -1.9921 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1273 4.9182 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 6.1894 -0.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1004 7.3007 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 8.0028 -2.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 7.4412 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 6.0985 -1.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8319 5.2173 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 5.5858 0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0524 5.5048 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 5.8755 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2585 5.8810 -1.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5496 6.4310 -1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 4.9028 0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2822 5.2690 1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0409 4.8954 1.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5102 3.9030 2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5990 4.6046 1.4738 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7565 4.7100 2.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 5.5216 -2.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9741 6.5650 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 4.8797 -3.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6873 3.9177 -4.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 4.4065 -5.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1174 4.5116 -5.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 5.0158 -6.9799 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3468 5.1764 -7.1158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8601 5.9734 -6.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 4.0613 -8.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2635 4.5888 -9.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 3.8278 -7.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4078 2.8263 -8.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 3.3921 -6.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5776 3.2837 -6.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 1.8214 -2.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0774 0.9497 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 2.3436 -4.1677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8220 1.3187 -5.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.9771 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2778 -0.3314 -2.6235 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3594 -1.2568 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5568 -0.6383 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7614 -0.5836 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.5440 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0 0 0 0 0 0 0 0 2.1591 2.8180 -4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 3.1072 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 0.7798 -5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.6444 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -0.8791 -3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.1515 -3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -2.1856 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.5371 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.1145 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -1.5449 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -0.2938 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -2.1823 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -0.7888 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -2.3998 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.9198 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -3.5625 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -4.6278 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 -5.2001 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 -6.0415 6.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 -4.2654 7.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 5 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 11 9 1 0 0 0 0 9 8 1 0 0 0 0 55 53 1 0 0 0 0 53 51 1 0 0 0 0 51 48 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 46 55 1 0 0 0 0 46 45 1 0 0 0 0 48 49 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 8 88 1 0 0 0 0 40 41 1 0 0 0 0 88 86 1 0 0 0 0 41 42 2 0 0 0 0 86 12 1 0 0 0 0 41 43 1 0 0 0 0 74 75 1 0 0 0 0 8 7 1 0 0 0 0 49 50 1 0 0 0 0 19 20 1 0 0 0 0 32 34 1 0 0 0 0 20 21 1 0 0 0 0 59 57 1 0 0 0 0 20 22 2 0 0 0 0 88 89 1 0 0 0 0 86 87 1 0 0 0 0 12 13 1 0 0 0 0 38 37 1 0 0 0 0 63 64 1 0 0 0 0 61 60 1 0 0 0 0 55 56 1 0 0 0 0 2 93 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 4 96 1 0 0 0 0 12102 1 1 0 0 0 8 97 1 6 0 0 0 87183 1 0 0 0 0 86182 1 6 0 0 0 9 98 1 1 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 10101 1 0 0 0 0 89185 1 0 0 0 0 88184 1 1 0 0 0 38132 1 1 0 0 0 44135 1 6 0 0 0 57147 1 1 0 0 0 58148 1 0 0 0 0 59149 1 6 0 0 0 40133 1 1 0 0 0 83178 1 0 0 0 0 83179 1 0 0 0 0 84180 1 6 0 0 0 31123 1 1 0 0 0 29120 1 0 0 0 0 30121 1 0 0 0 0 30122 1 0 0 0 0 76167 1 1 0 0 0 77168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 78171 1 0 0 0 0 34127 1 0 0 0 0 34128 1 0 0 0 0 33124 1 0 0 0 0 33125 1 0 0 0 0 33126 1 0 0 0 0 74164 1 0 0 0 0 74165 1 0 0 0 0 73161 1 0 0 0 0 73162 1 0 0 0 0 73163 1 0 0 0 0 82175 1 0 0 0 0 82176 1 0 0 0 0 82177 1 0 0 0 0 35129 1 0 0 0 0 35130 1 0 0 0 0 36131 1 1 0 0 0 23111 1 1 0 0 0 15104 1 1 0 0 0 14103 1 6 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 26114 1 0 0 0 0 26115 1 0 0 0 0 26116 1 0 0 0 0 80172 1 0 0 0 0 80173 1 0 0 0 0 80174 1 0 0 0 0 85181 1 0 0 0 0 18106 1 0 0 0 0 18107 1 0 0 0 0 27117 1 0 0 0 0 27118 1 0 0 0 0 27119 1 0 0 0 0 61150 1 1 0 0 0 66155 1 6 0 0 0 67156 1 0 0 0 0 68157 1 6 0 0 0 69158 1 0 0 0 0 70159 1 6 0 0 0 71160 1 0 0 0 0 64152 1 0 0 0 0 64153 1 0 0 0 0 63151 1 1 0 0 0 65154 1 0 0 0 0 16105 1 0 0 0 0 56146 1 0 0 0 0 55145 1 6 0 0 0 48137 1 1 0 0 0 49138 1 0 0 0 0 49139 1 0 0 0 0 46136 1 1 0 0 0 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2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -2.9649 1.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4434 -2.6833 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 -1.9423 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -1.6200 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 -0.8542 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 -1.9051 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.6133 2.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3540 -1.7198 3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.4171 4.6931 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5357 -1.5705 4.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.5455 6.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.8209 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 0.5183 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 1.4619 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 0.8134 -0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4516 1.7771 -1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4066 2.3289 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 2.9994 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 3.8460 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 3.0140 -1.8866 C 0 0 2 0 0 0 0 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0 0 0 0 0 0 0 0 0 6.9741 6.5650 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 4.8797 -3.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6873 3.9177 -4.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 4.4065 -5.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1174 4.5116 -5.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 5.0158 -6.9799 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3468 5.1764 -7.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 5.9734 -6.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 4.0613 -8.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2635 4.5888 -9.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 3.8278 -7.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4078 2.8263 -8.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 3.3921 -6.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5776 3.2837 -6.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 1.8214 -2.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0774 0.9497 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 2.3436 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 1.3187 -5.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.9771 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2778 -0.3314 -2.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 -1.2568 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -0.6383 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7614 -0.5836 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.5440 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7188 -1.7276 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -2.9682 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -3.7668 1.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4159 -4.3159 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 -6.0772 6.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1689 -5.1457 7.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 -7.4777 7.1746 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9351 -7.8566 8.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1798 -12.2132 7.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -13.5341 8.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9495 -13.8797 6.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -13.8879 7.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -11.2638 7.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -12.9908 7.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -11.8166 6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 -8.6132 5.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -7.9341 5.3261 H 0 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41 1 0 88 86 1 0 41 42 2 0 86 12 1 0 41 43 1 0 74 75 1 0 8 7 1 0 49 50 1 0 19 20 1 0 32 34 1 0 20 21 1 0 59 57 1 0 20 22 2 0 88 89 1 0 86 87 1 0 12 13 1 0 38 37 1 0 63 64 1 0 61 60 1 0 55 56 1 0 2 93 1 0 1 90 1 0 1 91 1 0 1 92 1 0 4 94 1 0 4 95 1 0 4 96 1 0 12102 1 1 8 97 1 6 87183 1 0 86182 1 6 9 98 1 1 10 99 1 0 10100 1 0 10101 1 0 89185 1 0 88184 1 1 38132 1 1 44135 1 6 57147 1 1 58148 1 0 59149 1 6 40133 1 1 83178 1 0 83179 1 0 84180 1 6 31123 1 1 29120 1 0 30121 1 0 30122 1 0 76167 1 1 77168 1 0 77169 1 0 78170 1 0 78171 1 0 34127 1 0 34128 1 0 33124 1 0 33125 1 0 33126 1 0 74164 1 0 74165 1 0 73161 1 0 73162 1 0 73163 1 0 82175 1 0 82176 1 0 82177 1 0 35129 1 0 35130 1 0 36131 1 1 23111 1 1 15104 1 1 14103 1 6 24112 1 0 24113 1 0 26114 1 0 26115 1 0 26116 1 0 80172 1 0 80173 1 0 80174 1 0 85181 1 0 18106 1 0 18107 1 0 27117 1 0 27118 1 0 27119 1 0 61150 1 1 66155 1 6 67156 1 0 68157 1 6 69158 1 0 70159 1 6 71160 1 0 64152 1 0 64153 1 0 63151 1 1 65154 1 0 16105 1 0 56146 1 0 55145 1 6 48137 1 1 49138 1 0 49139 1 0 46136 1 1 51141 1 6 52142 1 0 53143 1 1 54144 1 0 43134 1 0 75166 1 0 50140 1 0 21108 1 0 21109 1 0 21110 1 0 M END 3D SDF for NP0028801 (assamicin III)Mrv1652306192122353D 185193 0 0 0 0 999 V2000 -7.6781 -13.1628 7.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -13.0432 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 -12.0232 6.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -12.0237 7.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 -10.8611 6.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -10.9339 5.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -9.7328 6.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -8.4940 6.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8833 -7.9738 4.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8687 -8.8703 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 -6.6608 4.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -5.7045 5.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5934 -4.4202 5.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -3.8268 4.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2261 -3.7982 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3640 -5.1461 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0 0 0 0 0 3.1319 3.8852 -2.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 4.1761 -1.9921 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1273 4.9182 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 6.1894 -0.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1004 7.3007 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 8.0028 -2.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 7.4412 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 6.0985 -1.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8319 5.2173 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 5.5858 0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0524 5.5048 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 5.8755 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2585 5.8810 -1.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5496 6.4310 -1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 4.9028 0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2822 5.2690 1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0409 4.8954 1.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5102 3.9030 2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5990 4.6046 1.4738 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7565 4.7100 2.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 5.5216 -2.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9741 6.5650 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 4.8797 -3.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6873 3.9177 -4.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 4.4065 -5.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1174 4.5116 -5.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 5.0158 -6.9799 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3468 5.1764 -7.1158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8601 5.9734 -6.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 4.0613 -8.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2635 4.5888 -9.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 3.8278 -7.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4078 2.8263 -8.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 3.3921 -6.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5776 3.2837 -6.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 1.8214 -2.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0774 0.9497 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 2.3436 -4.1677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8220 1.3187 -5.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.9771 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2778 -0.3314 -2.6235 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3594 -1.2568 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5568 -0.6383 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7614 -0.5836 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.5440 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7188 -1.7276 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -2.9682 0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2587 -3.7668 1.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4159 -4.3159 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 -6.0772 6.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1689 -5.1457 7.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 -7.4777 7.1746 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9351 -7.8566 8.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1798 -12.2132 7.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -13.5341 8.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9495 -13.8797 6.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -13.8879 7.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -11.2638 7.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -12.9908 7.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -11.8166 6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 -8.6132 5.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -7.9341 5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -9.8727 3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 -8.9544 3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -8.4380 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -5.6345 5.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -4.4462 4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 -3.4275 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -5.6871 2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -2.1005 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 -3.6296 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3382 -0.6028 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1343 -1.4669 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2581 0.0734 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -0.9939 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -2.2633 3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.7133 4.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -1.9984 5.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -0.5523 5.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 -1.4902 4.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 -3.1536 5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -1.5622 6.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -3.0134 6.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 1.0000 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 1.9364 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 2.2544 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 0.6646 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 2.4634 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 3.3187 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 1.6963 -3.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 2.6499 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 3.6501 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 4.6272 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 4.3993 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 2.6006 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 3.2276 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 6.4959 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 8.1281 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 7.0961 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1347 6.6098 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3971 6.8964 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7763 6.4755 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3747 4.8677 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8717 6.0511 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0115 3.8879 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4704 4.7255 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1076 5.8521 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8071 3.8292 3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 3.5687 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 4.5742 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 4.7776 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 7.3023 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 5.6516 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 5.3838 -5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 6.0123 -7.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 4.2084 -7.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 5.6656 -8.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 5.5425 -5.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 3.0985 -8.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 4.0093 -9.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 4.7353 -8.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 2.6109 -8.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 2.3900 -6.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6886 3.2048 -5.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.1021 -3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.5501 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 1.5337 -3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 2.8180 -4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 3.1072 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 0.7798 -5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.6444 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -0.8791 -3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -0.1515 -3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -2.1856 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.5371 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.1145 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -1.5449 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -0.2938 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -2.1823 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -0.7888 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -2.3998 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.9198 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -3.5625 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -4.6278 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 -5.2001 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 -6.0415 6.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 -4.2654 7.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 -7.4781 7.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0267 -7.0962 8.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 6 0 0 0 36 37 1 0 0 0 0 57 44 1 0 0 0 0 72 74 1 6 0 0 0 44 40 1 0 0 0 0 72 73 1 0 0 0 0 40 39 1 0 0 0 0 81 82 1 1 0 0 0 39 38 1 0 0 0 0 34 35 1 0 0 0 0 44 45 1 0 0 0 0 35 36 1 0 0 0 0 23 17 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 28 81 1 0 0 0 0 23 24 1 0 0 0 0 17 15 1 0 0 0 0 15 14 1 0 0 0 0 14 25 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 1 0 0 0 79 80 1 6 0 0 0 28 23 1 0 0 0 0 84 85 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 17 18 1 6 0 0 0 84 17 1 0 0 0 0 25 27 1 0 0 0 0 31 79 1 0 0 0 0 31 30 1 0 0 0 0 79 81 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 32 76 1 0 0 0 0 32 31 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 38 59 1 0 0 0 0 61 70 1 0 0 0 0 70 68 1 0 0 0 0 68 66 1 0 0 0 0 66 63 1 0 0 0 0 63 62 1 0 0 0 0 62 61 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 70 71 1 0 0 0 0 36 72 1 0 0 0 0 64 65 1 0 0 0 0 72 76 1 0 0 0 0 14 13 1 0 0 0 0 9 10 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 5 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 11 9 1 0 0 0 0 9 8 1 0 0 0 0 55 53 1 0 0 0 0 53 51 1 0 0 0 0 51 48 1 0 0 0 0 48 47 1 0 0 0 0 47 46 1 0 0 0 0 46 55 1 0 0 0 0 46 45 1 0 0 0 0 48 49 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 8 88 1 0 0 0 0 40 41 1 0 0 0 0 88 86 1 0 0 0 0 41 42 2 0 0 0 0 86 12 1 0 0 0 0 41 43 1 0 0 0 0 74 75 1 0 0 0 0 8 7 1 0 0 0 0 49 50 1 0 0 0 0 19 20 1 0 0 0 0 32 34 1 0 0 0 0 20 21 1 0 0 0 0 59 57 1 0 0 0 0 20 22 2 0 0 0 0 88 89 1 0 0 0 0 86 87 1 0 0 0 0 12 13 1 0 0 0 0 38 37 1 0 0 0 0 63 64 1 0 0 0 0 61 60 1 0 0 0 0 55 56 1 0 0 0 0 2 93 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 4 96 1 0 0 0 0 12102 1 1 0 0 0 8 97 1 6 0 0 0 87183 1 0 0 0 0 86182 1 6 0 0 0 9 98 1 1 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 10101 1 0 0 0 0 89185 1 0 0 0 0 88184 1 1 0 0 0 38132 1 1 0 0 0 44135 1 6 0 0 0 57147 1 1 0 0 0 58148 1 0 0 0 0 59149 1 6 0 0 0 40133 1 1 0 0 0 83178 1 0 0 0 0 83179 1 0 0 0 0 84180 1 6 0 0 0 31123 1 1 0 0 0 29120 1 0 0 0 0 30121 1 0 0 0 0 30122 1 0 0 0 0 76167 1 1 0 0 0 77168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 78171 1 0 0 0 0 34127 1 0 0 0 0 34128 1 0 0 0 0 33124 1 0 0 0 0 33125 1 0 0 0 0 33126 1 0 0 0 0 74164 1 0 0 0 0 74165 1 0 0 0 0 73161 1 0 0 0 0 73162 1 0 0 0 0 73163 1 0 0 0 0 82175 1 0 0 0 0 82176 1 0 0 0 0 82177 1 0 0 0 0 35129 1 0 0 0 0 35130 1 0 0 0 0 36131 1 1 0 0 0 23111 1 1 0 0 0 15104 1 1 0 0 0 14103 1 6 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 26114 1 0 0 0 0 26115 1 0 0 0 0 26116 1 0 0 0 0 80172 1 0 0 0 0 80173 1 0 0 0 0 80174 1 0 0 0 0 85181 1 0 0 0 0 18106 1 0 0 0 0 18107 1 0 0 0 0 27117 1 0 0 0 0 27118 1 0 0 0 0 27119 1 0 0 0 0 61150 1 1 0 0 0 66155 1 6 0 0 0 67156 1 0 0 0 0 68157 1 6 0 0 0 69158 1 0 0 0 0 70159 1 6 0 0 0 71160 1 0 0 0 0 64152 1 0 0 0 0 64153 1 0 0 0 0 63151 1 1 0 0 0 65154 1 0 0 0 0 16105 1 0 0 0 0 56146 1 0 0 0 0 55145 1 6 0 0 0 48137 1 1 0 0 0 49138 1 0 0 0 0 49139 1 0 0 0 0 46136 1 1 0 0 0 51141 1 6 0 0 0 52142 1 0 0 0 0 53143 1 1 0 0 0 54144 1 0 0 0 0 43134 1 0 0 0 0 75166 1 0 0 0 0 50140 1 0 0 0 0 21108 1 0 0 0 0 21109 1 0 0 0 0 21110 1 0 0 0 0 M END > <DATABASE_ID> NP0028801 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C61H96O28/c1-11-24(2)51(79)85-44-25(3)81-52(42(74)39(44)71)89-49-48(76)61(23-80-26(4)65)28(18-56(49,5)6)27-12-13-32-57(7)16-15-34(58(8,22-64)31(57)14-17-59(32,9)60(27,10)19-33(61)66)84-55-46(87-54-41(73)38(70)36(68)30(21-63)83-54)43(75)45(47(88-55)50(77)78)86-53-40(72)37(69)35(67)29(20-62)82-53/h11-12,25,28-49,52-55,62-64,66-76H,13-23H2,1-10H3,(H,77,78)/b24-11-/t25-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49+,52+,53+,54+,55-,57+,58-,59-,60-,61+/m1/s1 > <INCHI_KEY> UZAVHCSYYCFLOC-AWDLBDKFSA-N > <FORMULA> C61H96O28 > <MOLECULAR_WEIGHT> 1277.411 > <EXACT_MASS> 1276.608812451 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 185 > <JCHEM_AVERAGE_POLARIZABILITY> 134.90719055794028 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.83 > <JCHEM_LOGP> -1.601115192999999 > <ALOGPS_LOGS> -2.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.798313448321174 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.349229437033628 > <JCHEM_PKA_STRONGEST_BASIC> -3.678622842901394 > <JCHEM_POLAR_SURFACE_AREA> 446.96000000000015 > <JCHEM_REFRACTIVITY> 300.65340000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.34e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0028801 (assamicin III)RDKit 3D 185193 0 0 0 0 0 0 0 0999 V2000 -7.6781 -13.1628 7.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -13.0432 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 -12.0232 6.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -12.0237 7.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 -10.8611 6.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -10.9339 5.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -9.7328 6.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -8.4940 6.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8833 -7.9738 4.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8687 -8.8703 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 -6.6608 4.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -5.7045 5.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5934 -4.4202 5.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -3.8268 4.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2261 -3.7982 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3640 -5.1461 2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -2.9649 1.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4434 -2.6833 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 -1.9423 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -1.6200 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 -0.8542 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 -1.9051 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.6133 2.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3540 -1.7198 3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -2.4171 4.6931 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5357 -1.5705 4.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.5455 6.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.8209 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 0.5183 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 1.4619 0.4274 C 0 0 0 0 0 0 0 0 0 0 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1 1 14103 1 6 24112 1 0 24113 1 0 26114 1 0 26115 1 0 26116 1 0 80172 1 0 80173 1 0 80174 1 0 85181 1 0 18106 1 0 18107 1 0 27117 1 0 27118 1 0 27119 1 0 61150 1 1 66155 1 6 67156 1 0 68157 1 6 69158 1 0 70159 1 6 71160 1 0 64152 1 0 64153 1 0 63151 1 1 65154 1 0 16105 1 0 56146 1 0 55145 1 6 48137 1 1 49138 1 0 49139 1 0 46136 1 1 51141 1 6 52142 1 0 53143 1 1 54144 1 0 43134 1 0 75166 1 0 50140 1 0 21108 1 0 21109 1 0 21110 1 0 M END PDB for NP0028801 (assamicin III)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -7.678 -13.163 7.259 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.189 -13.043 7.350 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.415 -12.023 6.929 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.926 -12.024 7.114 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.994 -10.861 6.200 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.891 -10.934 5.376 0.00 0.00 O+0 HETATM 7 O UNK 0 -5.338 -9.733 6.569 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.842 -8.494 6.026 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.883 -7.974 4.937 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.869 -8.870 3.703 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.258 -6.661 4.495 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.211 -5.705 5.549 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.593 -4.420 5.048 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.620 -3.827 4.160 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.226 -3.798 2.734 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.364 -5.146 2.247 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.448 -2.965 1.663 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.443 -2.683 0.487 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.587 -1.942 0.950 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.481 -1.620 -0.025 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.625 -0.854 0.564 0.00 0.00 C+0 HETATM 22 O UNK 0 -7.375 -1.905 -1.209 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.959 -1.613 2.259 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.354 -1.720 3.674 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.274 -2.417 4.693 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.536 -1.571 4.970 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.511 -2.546 6.030 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.031 -0.821 1.331 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.180 0.518 1.269 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.373 1.462 0.427 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.186 0.813 -0.320 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.452 1.777 -1.362 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.407 2.329 -2.450 0.00 0.00 C+0 HETATM 34 C UNK 0 0.110 2.999 -0.573 0.00 0.00 C+0 HETATM 35 C UNK 0 1.115 3.846 -1.349 0.00 0.00 C+0 HETATM 36 C UNK 0 2.279 3.014 -1.887 0.00 0.00 C+0 HETATM 37 O UNK 0 3.132 3.885 -2.637 0.00 0.00 O+0 HETATM 38 C UNK 0 4.381 4.176 -1.992 0.00 0.00 C+0 HETATM 39 O UNK 0 4.127 4.918 -0.803 0.00 0.00 O+0 HETATM 40 C UNK 0 4.754 6.189 -0.703 0.00 0.00 C+0 HETATM 41 C UNK 0 4.100 7.301 -1.528 0.00 0.00 C+0 HETATM 42 O UNK 0 4.671 8.003 -2.351 0.00 0.00 O+0 HETATM 43 O UNK 0 2.785 7.441 -1.284 0.00 0.00 O+0 HETATM 44 C UNK 0 6.258 6.098 -1.005 0.00 0.00 C+0 HETATM 45 O UNK 0 6.832 5.217 -0.013 0.00 0.00 O+0 HETATM 46 C UNK 0 8.166 5.586 0.368 0.00 0.00 C+0 HETATM 47 O UNK 0 9.052 5.505 -0.741 0.00 0.00 O+0 HETATM 48 C UNK 0 10.394 5.875 -0.395 0.00 0.00 C+0 HETATM 49 C UNK 0 11.258 5.881 -1.663 0.00 0.00 C+0 HETATM 50 O UNK 0 12.550 6.431 -1.423 0.00 0.00 O+0 HETATM 51 C UNK 0 10.955 4.903 0.657 0.00 0.00 C+0 HETATM 52 O UNK 0 12.282 5.269 1.049 0.00 0.00 O+0 HETATM 53 C UNK 0 10.041 4.895 1.884 0.00 0.00 C+0 HETATM 54 O UNK 0 10.510 3.903 2.809 0.00 0.00 O+0 HETATM 55 C UNK 0 8.599 4.605 1.474 0.00 0.00 C+0 HETATM 56 O UNK 0 7.757 4.710 2.632 0.00 0.00 O+0 HETATM 57 C UNK 0 6.505 5.522 -2.414 0.00 0.00 C+0 HETATM 58 O UNK 0 6.974 6.565 -3.293 0.00 0.00 O+0 HETATM 59 C UNK 0 5.261 4.880 -3.045 0.00 0.00 C+0 HETATM 60 O UNK 0 5.687 3.918 -4.039 0.00 0.00 O+0 HETATM 61 C UNK 0 5.510 4.407 -5.373 0.00 0.00 C+0 HETATM 62 O UNK 0 4.117 4.512 -5.656 0.00 0.00 O+0 HETATM 63 C UNK 0 3.864 5.016 -6.980 0.00 0.00 C+0 HETATM 64 C UNK 0 2.347 5.176 -7.116 0.00 0.00 C+0 HETATM 65 O UNK 0 1.860 5.973 -6.030 0.00 0.00 O+0 HETATM 66 C UNK 0 4.433 4.061 -8.036 0.00 0.00 C+0 HETATM 67 O UNK 0 4.263 4.589 -9.351 0.00 0.00 O+0 HETATM 68 C UNK 0 5.923 3.828 -7.772 0.00 0.00 C+0 HETATM 69 O UNK 0 6.408 2.826 -8.681 0.00 0.00 O+0 HETATM 70 C UNK 0 6.163 3.392 -6.328 0.00 0.00 C+0 HETATM 71 O UNK 0 7.578 3.284 -6.107 0.00 0.00 O+0 HETATM 72 C UNK 0 1.814 1.821 -2.788 0.00 0.00 C+0 HETATM 73 C UNK 0 3.077 0.950 -3.052 0.00 0.00 C+0 HETATM 74 C UNK 0 1.336 2.344 -4.168 0.00 0.00 C+0 HETATM 75 O UNK 0 0.822 1.319 -5.008 0.00 0.00 O+0 HETATM 76 C UNK 0 0.763 0.977 -1.966 0.00 0.00 C+0 HETATM 77 C UNK 0 0.278 -0.331 -2.624 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.359 -1.257 -1.584 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.557 -0.638 -0.810 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.761 -0.584 -1.801 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.948 -1.544 0.507 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.719 -1.728 1.449 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.407 -2.968 0.065 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.259 -3.767 1.064 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.416 -4.316 2.073 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.220 -6.077 6.646 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.169 -5.146 7.739 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.915 -7.478 7.175 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.935 -7.857 8.112 0.00 0.00 O+0 HETATM 90 H UNK 0 -8.180 -12.213 7.059 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.070 -13.534 8.212 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.949 -13.880 6.478 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.707 -13.888 7.840 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.626 -11.264 7.843 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.559 -12.991 7.475 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.421 -11.817 6.165 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.855 -8.613 5.621 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.857 -7.934 5.326 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.498 -9.873 3.934 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.871 -8.954 3.270 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.227 -8.438 2.927 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.199 -5.635 5.970 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.716 -4.446 4.158 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.253 -3.428 2.828 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.689 -5.687 2.998 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.965 -2.100 -0.305 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.793 -3.630 0.055 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.338 -0.603 -0.226 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.134 -1.467 1.312 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.258 0.073 1.011 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.858 -0.994 2.387 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.407 -2.263 3.648 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.106 -0.713 4.039 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.135 -1.998 5.781 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.263 -0.552 5.270 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.188 -1.490 4.096 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.607 -3.154 5.914 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.203 -1.562 6.404 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.128 -3.013 6.805 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.953 1.000 1.867 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.074 1.936 -0.263 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.997 2.254 1.085 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.419 0.665 0.451 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.428 2.463 -2.090 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.110 3.319 -2.805 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.458 1.696 -3.337 0.00 0.00 H+0 HETATM 127 H UNK 0 0.607 2.650 0.342 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.711 3.650 -0.247 0.00 0.00 H+0 HETATM 129 H UNK 0 1.502 4.627 -0.684 0.00 0.00 H+0 HETATM 130 H UNK 0 0.631 4.399 -2.161 0.00 0.00 H+0 HETATM 131 H UNK 0 2.821 2.601 -1.024 0.00 0.00 H+0 HETATM 132 H UNK 0 4.855 3.228 -1.710 0.00 0.00 H+0 HETATM 133 H UNK 0 4.643 6.496 0.345 0.00 0.00 H+0 HETATM 134 H UNK 0 2.461 8.128 -1.904 0.00 0.00 H+0 HETATM 135 H UNK 0 6.707 7.096 -0.907 0.00 0.00 H+0 HETATM 136 H UNK 0 8.135 6.610 0.764 0.00 0.00 H+0 HETATM 137 H UNK 0 10.397 6.896 0.012 0.00 0.00 H+0 HETATM 138 H UNK 0 10.776 6.476 -2.446 0.00 0.00 H+0 HETATM 139 H UNK 0 11.375 4.868 -2.063 0.00 0.00 H+0 HETATM 140 H UNK 0 12.872 6.051 -0.578 0.00 0.00 H+0 HETATM 141 H UNK 0 11.011 3.888 0.243 0.00 0.00 H+0 HETATM 142 H UNK 0 12.470 4.726 1.844 0.00 0.00 H+0 HETATM 143 H UNK 0 10.108 5.852 2.416 0.00 0.00 H+0 HETATM 144 H UNK 0 9.807 3.829 3.486 0.00 0.00 H+0 HETATM 145 H UNK 0 8.514 3.569 1.122 0.00 0.00 H+0 HETATM 146 H UNK 0 6.845 4.574 2.305 0.00 0.00 H+0 HETATM 147 H UNK 0 7.308 4.778 -2.391 0.00 0.00 H+0 HETATM 148 H UNK 0 6.328 7.302 -3.272 0.00 0.00 H+0 HETATM 149 H UNK 0 4.657 5.652 -3.538 0.00 0.00 H+0 HETATM 150 H UNK 0 6.001 5.384 -5.463 0.00 0.00 H+0 HETATM 151 H UNK 0 4.318 6.012 -7.062 0.00 0.00 H+0 HETATM 152 H UNK 0 1.838 4.208 -7.059 0.00 0.00 H+0 HETATM 153 H UNK 0 2.074 5.666 -8.055 0.00 0.00 H+0 HETATM 154 H UNK 0 2.211 5.543 -5.225 0.00 0.00 H+0 HETATM 155 H UNK 0 3.907 3.099 -8.001 0.00 0.00 H+0 HETATM 156 H UNK 0 4.798 4.009 -9.933 0.00 0.00 H+0 HETATM 157 H UNK 0 6.497 4.735 -8.001 0.00 0.00 H+0 HETATM 158 H UNK 0 7.309 2.611 -8.364 0.00 0.00 H+0 HETATM 159 H UNK 0 5.747 2.390 -6.165 0.00 0.00 H+0 HETATM 160 H UNK 0 7.689 3.205 -5.139 0.00 0.00 H+0 HETATM 161 H UNK 0 2.875 0.102 -3.712 0.00 0.00 H+0 HETATM 162 H UNK 0 3.484 0.550 -2.116 0.00 0.00 H+0 HETATM 163 H UNK 0 3.872 1.534 -3.531 0.00 0.00 H+0 HETATM 164 H UNK 0 2.159 2.818 -4.714 0.00 0.00 H+0 HETATM 165 H UNK 0 0.565 3.107 -4.077 0.00 0.00 H+0 HETATM 166 H UNK 0 1.571 0.780 -5.311 0.00 0.00 H+0 HETATM 167 H UNK 0 1.342 0.644 -1.087 0.00 0.00 H+0 HETATM 168 H UNK 0 1.116 -0.879 -3.064 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.426 -0.152 -3.438 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.667 -2.186 -2.080 0.00 0.00 H+0 HETATM 171 H UNK 0 0.445 -1.537 -0.900 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.603 0.115 -2.619 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.932 -1.545 -2.295 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.697 -0.294 -1.317 0.00 0.00 H+0 HETATM 175 H UNK 0 0.136 -2.182 0.943 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.385 -0.789 1.900 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.928 -2.400 2.281 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.993 -2.920 -0.853 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.519 -3.563 -0.190 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.647 -4.628 0.502 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.783 -5.200 2.266 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.245 -6.042 6.255 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.300 -4.265 7.333 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.976 -7.478 7.743 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.027 -7.096 8.720 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 3 1 93 CONECT 3 5 4 2 CONECT 4 3 94 95 96 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 9 88 7 97 CONECT 9 10 11 8 98 CONECT 10 9 99 100 101 CONECT 11 12 9 CONECT 12 11 86 13 102 CONECT 13 14 12 CONECT 14 15 25 13 103 CONECT 15 17 14 16 104 CONECT 16 15 105 CONECT 17 23 15 18 84 CONECT 18 17 19 106 107 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 108 109 110 CONECT 22 20 CONECT 23 17 24 28 111 CONECT 24 23 25 112 113 CONECT 25 14 24 26 27 CONECT 26 25 114 115 116 CONECT 27 25 117 118 119 CONECT 28 81 23 29 CONECT 29 28 30 120 CONECT 30 31 29 121 122 CONECT 31 79 30 32 123 CONECT 32 33 76 31 34 CONECT 33 32 124 125 126 CONECT 34 35 32 127 128 CONECT 35 34 36 129 130 CONECT 36 37 35 72 131 CONECT 37 36 38 CONECT 38 39 59 37 132 CONECT 39 40 38 CONECT 40 44 39 41 133 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 134 CONECT 44 57 40 45 135 CONECT 45 44 46 CONECT 46 47 55 45 136 CONECT 47 48 46 CONECT 48 51 47 49 137 CONECT 49 48 50 138 139 CONECT 50 49 140 CONECT 51 53 48 52 141 CONECT 52 51 142 CONECT 53 55 51 54 143 CONECT 54 53 144 CONECT 55 53 46 56 145 CONECT 56 55 146 CONECT 57 44 58 59 147 CONECT 58 57 148 CONECT 59 60 38 57 149 CONECT 60 59 61 CONECT 61 70 62 60 150 CONECT 62 63 61 CONECT 63 66 62 64 151 CONECT 64 65 63 152 153 CONECT 65 64 154 CONECT 66 68 63 67 155 CONECT 67 66 156 CONECT 68 70 66 69 157 CONECT 69 68 158 CONECT 70 61 68 71 159 CONECT 71 70 160 CONECT 72 74 73 36 76 CONECT 73 72 161 162 163 CONECT 74 72 75 164 165 CONECT 75 74 166 CONECT 76 32 77 72 167 CONECT 77 76 78 168 169 CONECT 78 77 79 170 171 CONECT 79 80 31 81 78 CONECT 80 79 172 173 174 CONECT 81 82 28 83 79 CONECT 82 81 175 176 177 CONECT 83 81 84 178 179 CONECT 84 85 83 17 180 CONECT 85 84 181 CONECT 86 88 12 87 182 CONECT 87 86 183 CONECT 88 8 86 89 184 CONECT 89 88 185 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 4 CONECT 95 4 CONECT 96 4 CONECT 97 8 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 10 CONECT 102 12 CONECT 103 14 CONECT 104 15 CONECT 105 16 CONECT 106 18 CONECT 107 18 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 26 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 33 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 38 CONECT 133 40 CONECT 134 43 CONECT 135 44 CONECT 136 46 CONECT 137 48 CONECT 138 49 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 61 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 70 CONECT 160 71 CONECT 161 73 CONECT 162 73 CONECT 163 73 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 80 CONECT 173 80 CONECT 174 80 CONECT 175 82 CONECT 176 82 CONECT 177 82 CONECT 178 83 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 86 CONECT 183 87 CONECT 184 88 CONECT 185 89 MASTER 0 0 0 0 0 0 0 0 185 0 386 0 END SMILES for NP0028801 (assamicin III)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0028801 (assamicin III)InChI=1S/C61H96O28/c1-11-24(2)51(79)85-44-25(3)81-52(42(74)39(44)71)89-49-48(76)61(23-80-26(4)65)28(18-56(49,5)6)27-12-13-32-57(7)16-15-34(58(8,22-64)31(57)14-17-59(32,9)60(27,10)19-33(61)66)84-55-46(87-54-41(73)38(70)36(68)30(21-63)83-54)43(75)45(47(88-55)50(77)78)86-53-40(72)37(69)35(67)29(20-62)82-53/h11-12,25,28-49,52-55,62-64,66-76H,13-23H2,1-10H3,(H,77,78)/b24-11-/t25-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49+,52+,53+,54+,55-,57+,58-,59-,60-,61+/m1/s1 3D Structure for NP0028801 (assamicin III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C61H96O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1277.4110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1276.60881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H96O28/c1-11-24(2)51(79)85-44-25(3)81-52(42(74)39(44)71)89-49-48(76)61(23-80-26(4)65)28(18-56(49,5)6)27-12-13-32-57(7)16-15-34(58(8,22-64)31(57)14-17-59(32,9)60(27,10)19-33(61)66)84-55-46(87-54-41(73)38(70)36(68)30(21-63)83-54)43(75)45(47(88-55)50(77)78)86-53-40(72)37(69)35(67)29(20-62)82-53/h11-12,25,28-49,52-55,62-64,66-76H,13-23H2,1-10H3,(H,77,78)/b24-11-/t25-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49+,52+,53+,54+,55-,57+,58-,59-,60-,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UZAVHCSYYCFLOC-AWDLBDKFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101767318 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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