Showing NP-Card for Fumonisin B3 (NP0007045)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:56:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:56:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fumonisin B3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fumonisin B3 is found in Fusarium and Fusarium verticillioides. It was first documented in 2007 (PMID: 17469843). Based on a literature review very few articles have been published on Fumonisin B3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007045 (Fumonisin B3)Mrv1652307012119083D 108107 0 0 0 0 999 V2000 -8.3438 1.1070 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 0.1066 2.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2916 0.7600 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1459 -0.0057 0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1767 -0.4767 1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6466 -1.4294 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.0498 1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3582 -2.0832 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -3.4172 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -3.8095 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -4.4126 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1759 -4.3919 -1.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8695 -5.5556 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3531 -5.6060 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.8294 -4.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -6.5320 -4.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -3.1564 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -3.2774 -3.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.9075 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 0.0038 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7981 -0.4079 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3452 -0.9970 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3978 -2.2369 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.1104 -0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6896 -1.7012 -0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1722 -0.9138 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -1.7245 -1.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0719 -0.3533 -1.6408 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1478 -0.4512 -2.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4179 -1.0321 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0284 -0.2181 -1.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3486 1.1554 -1.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9593 2.0556 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2180 3.2942 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 1.4843 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2504 1.2601 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 2.3950 0.9673 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8152 0.9822 1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 2.3064 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 2.6098 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.2863 2.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3087 4.6770 2.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 5.1595 0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9060 6.5405 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 6.8205 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 7.5714 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 4.7784 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 4.9375 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 4.6989 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6398 1.6183 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.5115 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 1.8364 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -0.7980 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -0.1250 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.7403 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.1040 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -0.8983 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 0.6492 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 0.4459 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.9692 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -2.2158 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -0.9644 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -1.5521 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -5.4356 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -4.3542 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -4.5617 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -5.3941 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -6.5130 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -6.2185 -5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.2557 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.5574 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.0749 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.5136 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.1818 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.3876 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -3.1649 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -2.2748 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.7008 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0810 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.7598 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -1.4415 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -2.1054 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.3900 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.3543 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.0689 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.5204 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.1462 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -2.0670 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -1.1013 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -0.1075 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.6849 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 1.6493 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 1.0736 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 2.1956 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 3.5869 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 0.5025 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 1.2492 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 0.2744 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 2.0125 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 3.2828 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 1.9581 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 3.0725 3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.3059 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 5.3706 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.4807 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 5.2145 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 8.3945 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 4.4776 2.6088 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 7 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 20 38 1 0 0 0 0 38 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 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 42 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 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 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 1 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 1 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 16 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 74 1 1 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 1 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 94 1 1 0 0 0 34 95 1 0 0 0 0 35 96 1 1 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 37100 1 0 0 0 0 37101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 1 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 46107 1 0 0 0 0 49108 1 0 0 0 0 M END 3D MOL for NP0007045 (Fumonisin B3)RDKit 3D 108107 0 0 0 0 0 0 0 0999 V2000 -8.3438 1.1070 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 0.1066 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 0.7600 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -0.0057 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -0.4767 1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6466 -1.4294 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.0498 1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3582 -2.0832 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -3.4172 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -3.8095 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -4.4126 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -4.3919 -1.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8695 -5.5556 -2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -5.6060 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.8294 -4.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -6.5320 -4.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -3.1564 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -3.2774 -3.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.9075 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 0.0038 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7981 -0.4079 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.9970 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3978 -2.2369 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.1104 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -1.7012 -0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1722 -0.9138 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -1.7245 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.3533 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -0.4512 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -1.0321 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -0.2181 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 1.1554 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 2.0556 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2180 3.2942 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 1.4843 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2504 1.2601 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 2.3950 0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 0.9822 1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 2.3064 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 2.6098 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.2863 2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 4.6770 2.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 5.1595 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 6.5405 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 6.8205 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 7.5714 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 4.7784 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 4.9375 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 4.6989 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6398 1.6183 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.5115 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 1.8364 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -0.7980 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -0.1250 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.7403 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.1040 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -0.8983 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 0.6492 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 0.4459 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.9692 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -2.2158 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -0.9644 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -1.5521 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -5.4356 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -4.3542 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -4.5617 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -5.3941 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -6.5130 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -6.2185 -5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.2557 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.5574 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.0749 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.5136 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.1818 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.3876 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -3.1649 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -2.2748 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.7008 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0810 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.7598 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -1.4415 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -2.1054 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.3900 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.3543 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.0689 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.5204 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.1462 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -2.0670 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -1.1013 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -0.1075 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.6849 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 1.6493 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 1.0736 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 2.1956 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 3.5869 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 0.5025 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 1.2492 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 0.2744 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 2.0125 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 3.2828 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 1.9581 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 3.0725 3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.3059 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 5.3706 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.4807 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 5.2145 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 8.3945 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 4.4776 2.6088 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 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 42 47 1 0 47 48 2 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 1 6 60 1 0 6 61 1 0 6 62 1 0 7 63 1 1 11 64 1 0 11 65 1 0 12 66 1 1 13 67 1 0 13 68 1 0 16 69 1 0 19 70 1 0 20 71 1 6 21 72 1 0 21 73 1 0 22 74 1 1 23 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 1 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 1 34 95 1 0 35 96 1 1 36 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 41102 1 0 41103 1 0 42104 1 1 43105 1 0 43106 1 0 46107 1 0 49108 1 0 M END 3D SDF for NP0007045 (Fumonisin B3)Mrv1652307012119083D 108107 0 0 0 0 999 V2000 -8.3438 1.1070 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 0.1066 2.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2916 0.7600 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1459 -0.0057 0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1767 -0.4767 1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6466 -1.4294 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.0498 1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3582 -2.0832 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -3.4172 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -3.8095 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -4.4126 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1759 -4.3919 -1.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8695 -5.5556 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3531 -5.6060 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.8294 -4.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -6.5320 -4.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -3.1564 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -3.2774 -3.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.9075 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 0.0038 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7981 -0.4079 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3452 -0.9970 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3978 -2.2369 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.1104 -0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6896 -1.7012 -0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1722 -0.9138 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -1.7245 -1.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0719 -0.3533 -1.6408 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1478 -0.4512 -2.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4179 -1.0321 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0284 -0.2181 -1.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3486 1.1554 -1.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9593 2.0556 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2180 3.2942 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 1.4843 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2504 1.2601 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 2.3950 0.9673 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8152 0.9822 1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 2.3064 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 2.6098 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.2863 2.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3087 4.6770 2.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 5.1595 0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9060 6.5405 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 6.8205 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 7.5714 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 4.7784 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 4.9375 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 4.6989 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6398 1.6183 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.5115 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 1.8364 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -0.7980 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -0.1250 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.7403 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.1040 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -0.8983 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 0.6492 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 0.4459 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.9692 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -2.2158 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -0.9644 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -1.5521 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -5.4356 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -4.3542 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -4.5617 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -5.3941 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -6.5130 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -6.2185 -5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.2557 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.5574 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.0749 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.5136 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.1818 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.3876 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -3.1649 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -2.2748 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.7008 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0810 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.7598 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -1.4415 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -2.1054 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.3900 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.3543 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.0689 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.5204 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.1462 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -2.0670 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -1.1013 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -0.1075 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.6849 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 1.6493 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 1.0736 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 2.1956 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 3.5869 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 0.5025 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 1.2492 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 0.2744 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 2.0125 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 3.2828 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 1.9581 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 3.0725 3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.3059 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 5.3706 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.4807 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 5.2145 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 8.3945 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 4.4776 2.6088 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 7 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 20 38 1 0 0 0 0 38 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 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 42 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 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 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 1 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 1 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 16 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 74 1 1 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 1 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 94 1 1 0 0 0 34 95 1 0 0 0 0 35 96 1 1 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 37100 1 0 0 0 0 37101 1 0 0 0 0 41102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 1 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 46107 1 0 0 0 0 49108 1 0 0 0 0 M END > <DATABASE_ID> NP0007045 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23+,24+,25+,26-,27-,32+/m0/s1 > <INCHI_KEY> CPCRJSQNWHCGOP-ZYKBYZIHSA-N > <FORMULA> C34H59NO14 > <MOLECULAR_WEIGHT> 705.839 > <EXACT_MASS> 705.393555584 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 75.94714838046008 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid > <ALOGPS_LOGP> -0.38 > <JCHEM_LOGP> 0.7923485905841539 > <ALOGPS_LOGS> -4.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.74592350670355 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.158778581366203 > <JCHEM_PKA_STRONGEST_BASIC> 9.832657385838257 > <JCHEM_POLAR_SURFACE_AREA> 268.28 > <JCHEM_REFRACTIVITY> 174.07980000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.51e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007045 (Fumonisin B3)RDKit 3D 108107 0 0 0 0 0 0 0 0999 V2000 -8.3438 1.1070 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 0.1066 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 0.7600 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -0.0057 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -0.4767 1.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6466 -1.4294 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.0498 1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3582 -2.0832 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -3.4172 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -3.8095 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -4.4126 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -4.3919 -1.9617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8695 -5.5556 -2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -5.6060 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.8294 -4.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -6.5320 -4.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -3.1564 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -3.2774 -3.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.9075 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 0.0038 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7981 -0.4079 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.9970 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3978 -2.2369 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.1104 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -1.7012 -0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1722 -0.9138 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -1.7245 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.3533 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -0.4512 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -1.0321 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -0.2181 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 1.1554 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 2.0556 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2180 3.2942 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 1.4843 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2504 1.2601 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 2.3950 0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 0.9822 1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 2.3064 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 2.6098 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.2863 2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 4.6770 2.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5058 5.1595 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 6.5405 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 6.8205 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 7.5714 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 4.7784 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 4.9375 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 4.6989 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6398 1.6183 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1341 0.5115 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 1.8364 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -0.7980 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -0.1250 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.7403 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.1040 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -0.8983 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 0.6492 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 0.4459 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.9692 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -2.2158 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -0.9644 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -1.5521 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -5.4356 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -4.3542 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -4.5617 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -5.3941 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -6.5130 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -6.2185 -5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.2557 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.5574 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.0749 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.5136 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.1818 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.3876 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -3.1649 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -2.2748 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.7008 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0810 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.7598 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -1.4415 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -2.1054 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.3900 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 0.3543 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.0689 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.5204 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.1462 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -2.0670 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -1.1013 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -0.1075 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.6849 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 1.6493 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 1.0736 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 2.1956 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 3.5869 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 0.5025 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 1.2492 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 0.2744 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 2.0125 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2613 3.2828 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 1.9581 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 3.0725 3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.3059 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 5.3706 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 4.4807 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 5.2145 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 8.3945 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 4.4776 2.6088 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 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 42 47 1 0 47 48 2 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 1 6 60 1 0 6 61 1 0 6 62 1 0 7 63 1 1 11 64 1 0 11 65 1 0 12 66 1 1 13 67 1 0 13 68 1 0 16 69 1 0 19 70 1 0 20 71 1 6 21 72 1 0 21 73 1 0 22 74 1 1 23 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 1 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 1 34 95 1 0 35 96 1 1 36 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 41102 1 0 41103 1 0 42104 1 1 43105 1 0 43106 1 0 46107 1 0 49108 1 0 M END PDB for NP0007045 (Fumonisin B3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.344 1.107 2.607 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.205 0.107 2.270 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.292 0.760 1.309 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.146 -0.006 0.773 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.177 -0.477 1.766 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.647 -1.429 2.797 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.898 -1.050 1.105 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.358 -2.083 0.285 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.157 -3.417 0.343 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.390 -3.809 1.315 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.723 -4.413 -0.575 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.176 -4.392 -1.962 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.869 -5.556 -2.692 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.353 -5.606 -4.062 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.447 -4.829 -4.439 0.00 0.00 O+0 HETATM 16 O UNK 0 -3.879 -6.532 -4.958 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.610 -3.156 -2.677 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.359 -3.277 -3.683 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.236 -1.908 -2.290 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.057 0.004 0.499 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.798 -0.408 -0.114 0.00 0.00 C+0 HETATM 22 C UNK 0 0.345 -0.997 0.530 0.00 0.00 C+0 HETATM 23 C UNK 0 0.398 -2.237 1.270 0.00 0.00 C+0 HETATM 24 C UNK 0 1.450 -1.110 -0.572 0.00 0.00 C+0 HETATM 25 C UNK 0 2.690 -1.701 -0.029 0.00 0.00 C+0 HETATM 26 O UNK 0 3.172 -0.914 1.010 0.00 0.00 O+0 HETATM 27 C UNK 0 3.764 -1.724 -1.126 0.00 0.00 C+0 HETATM 28 C UNK 0 4.072 -0.353 -1.641 0.00 0.00 C+0 HETATM 29 C UNK 0 5.148 -0.451 -2.716 0.00 0.00 C+0 HETATM 30 C UNK 0 6.418 -1.032 -2.186 0.00 0.00 C+0 HETATM 31 C UNK 0 7.028 -0.218 -1.059 0.00 0.00 C+0 HETATM 32 C UNK 0 7.349 1.155 -1.592 0.00 0.00 C+0 HETATM 33 C UNK 0 7.959 2.056 -0.555 0.00 0.00 C+0 HETATM 34 O UNK 0 8.218 3.294 -1.155 0.00 0.00 O+0 HETATM 35 C UNK 0 9.246 1.484 -0.020 0.00 0.00 C+0 HETATM 36 C UNK 0 10.250 1.260 -1.114 0.00 0.00 C+0 HETATM 37 N UNK 0 9.825 2.395 0.967 0.00 0.00 N+0 HETATM 38 O UNK 0 -1.815 0.982 1.540 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.198 2.306 1.439 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.774 2.610 0.366 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.944 3.286 2.520 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.309 4.677 2.071 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.506 5.160 0.887 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.906 6.540 0.525 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.745 6.821 -0.363 0.00 0.00 O+0 HETATM 46 O UNK 0 -1.274 7.571 1.257 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.765 4.778 1.801 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.154 4.938 0.630 0.00 0.00 O+0 HETATM 49 O UNK 0 -4.701 4.699 2.813 0.00 0.00 O+0 HETATM 50 H UNK 0 -8.640 1.618 1.682 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.134 0.511 3.085 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.966 1.836 3.331 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.714 -0.798 1.899 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.759 -0.125 3.275 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.935 1.740 1.786 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.931 1.104 0.443 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.534 -0.898 0.177 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.590 0.649 0.038 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.802 0.446 2.337 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.585 -1.969 2.578 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.831 -2.216 2.972 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.728 -0.964 3.803 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.298 -1.552 1.908 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.545 -5.436 -0.122 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.851 -4.354 -0.606 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.103 -4.562 -1.992 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.979 -5.394 -2.678 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.658 -6.513 -2.197 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.689 -6.218 -5.504 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.879 -1.256 -2.986 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.632 0.557 -0.266 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.092 -1.075 -0.995 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.439 0.514 -0.714 0.00 0.00 H+0 HETATM 74 H UNK 0 0.825 -0.182 1.190 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.253 -2.388 2.150 0.00 0.00 H+0 HETATM 76 H UNK 0 0.423 -3.165 0.637 0.00 0.00 H+0 HETATM 77 H UNK 0 1.432 -2.275 1.784 0.00 0.00 H+0 HETATM 78 H UNK 0 1.015 -1.701 -1.405 0.00 0.00 H+0 HETATM 79 H UNK 0 1.571 -0.081 -0.960 0.00 0.00 H+0 HETATM 80 H UNK 0 2.510 -2.760 0.289 0.00 0.00 H+0 HETATM 81 H UNK 0 3.838 -1.442 1.501 0.00 0.00 H+0 HETATM 82 H UNK 0 4.676 -2.105 -0.590 0.00 0.00 H+0 HETATM 83 H UNK 0 3.482 -2.390 -1.962 0.00 0.00 H+0 HETATM 84 H UNK 0 4.376 0.354 -0.873 0.00 0.00 H+0 HETATM 85 H UNK 0 3.182 0.069 -2.163 0.00 0.00 H+0 HETATM 86 H UNK 0 5.307 0.520 -3.170 0.00 0.00 H+0 HETATM 87 H UNK 0 4.760 -1.146 -3.503 0.00 0.00 H+0 HETATM 88 H UNK 0 6.296 -2.067 -1.821 0.00 0.00 H+0 HETATM 89 H UNK 0 7.123 -1.101 -3.046 0.00 0.00 H+0 HETATM 90 H UNK 0 6.258 -0.108 -0.253 0.00 0.00 H+0 HETATM 91 H UNK 0 7.946 -0.685 -0.672 0.00 0.00 H+0 HETATM 92 H UNK 0 6.412 1.649 -1.964 0.00 0.00 H+0 HETATM 93 H UNK 0 8.061 1.074 -2.445 0.00 0.00 H+0 HETATM 94 H UNK 0 7.229 2.196 0.270 0.00 0.00 H+0 HETATM 95 H UNK 0 9.148 3.587 -1.050 0.00 0.00 H+0 HETATM 96 H UNK 0 9.083 0.502 0.485 0.00 0.00 H+0 HETATM 97 H UNK 0 11.289 1.249 -0.700 0.00 0.00 H+0 HETATM 98 H UNK 0 10.071 0.274 -1.585 0.00 0.00 H+0 HETATM 99 H UNK 0 10.154 2.013 -1.925 0.00 0.00 H+0 HETATM 100 H UNK 0 9.261 3.283 0.956 0.00 0.00 H+0 HETATM 101 H UNK 0 9.746 1.958 1.912 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.546 3.072 3.428 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.878 3.306 2.827 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.140 5.371 2.948 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.602 4.481 0.023 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.408 5.215 1.169 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.780 8.395 1.541 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.673 4.478 2.609 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 2 4 55 56 CONECT 4 3 5 57 58 CONECT 5 4 6 7 59 CONECT 6 5 60 61 62 CONECT 7 5 8 20 63 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 64 65 CONECT 12 11 13 17 66 CONECT 13 12 14 67 68 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 69 CONECT 17 12 18 19 CONECT 18 17 CONECT 19 17 70 CONECT 20 7 21 38 71 CONECT 21 20 22 72 73 CONECT 22 21 23 24 74 CONECT 23 22 75 76 77 CONECT 24 22 25 78 79 CONECT 25 24 26 27 80 CONECT 26 25 81 CONECT 27 25 28 82 83 CONECT 28 27 29 84 85 CONECT 29 28 30 86 87 CONECT 30 29 31 88 89 CONECT 31 30 32 90 91 CONECT 32 31 33 92 93 CONECT 33 32 34 35 94 CONECT 34 33 95 CONECT 35 33 36 37 96 CONECT 36 35 97 98 99 CONECT 37 35 100 101 CONECT 38 20 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 102 103 CONECT 42 41 43 47 104 CONECT 43 42 44 105 106 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 107 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 108 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 6 CONECT 61 6 CONECT 62 6 CONECT 63 7 CONECT 64 11 CONECT 65 11 CONECT 66 12 CONECT 67 13 CONECT 68 13 CONECT 69 16 CONECT 70 19 CONECT 71 20 CONECT 72 21 CONECT 73 21 CONECT 74 22 CONECT 75 23 CONECT 76 23 CONECT 77 23 CONECT 78 24 CONECT 79 24 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 27 CONECT 84 28 CONECT 85 28 CONECT 86 29 CONECT 87 29 CONECT 88 30 CONECT 89 30 CONECT 90 31 CONECT 91 31 CONECT 92 32 CONECT 93 32 CONECT 94 33 CONECT 95 34 CONECT 96 35 CONECT 97 36 CONECT 98 36 CONECT 99 36 CONECT 100 37 CONECT 101 37 CONECT 102 41 CONECT 103 41 CONECT 104 42 CONECT 105 43 CONECT 106 43 CONECT 107 46 CONECT 108 49 MASTER 0 0 0 0 0 0 0 0 108 0 214 0 END SMILES for NP0007045 (Fumonisin B3)[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0007045 (Fumonisin B3)InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23+,24+,25+,26-,27-,32+/m0/s1 3D Structure for NP0007045 (Fumonisin B3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H59NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 705.8390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 705.39356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-(2-{[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23+,24+,25+,26-,27-,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CPCRJSQNWHCGOP-ZYKBYZIHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437254 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 99651245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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