Showing NP-Card for Fumonisin C3 (NP0023321)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:25:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fumonisin C3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fumonisin C3 is found in Fusarium oxysporum. It was first documented in 1996 (PMID: 8946739). Based on a literature review very few articles have been published on 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl}oxy)-2-oxoethyl]butanedioic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023321 (Fumonisin C3)Mrv1652307042108173D 105104 0 0 0 0 999 V2000 -6.3774 0.7220 -3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -0.4736 -4.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1253 -1.4453 -3.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9065 -0.9783 -2.9510 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0481 0.0673 -1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8889 -0.2064 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 0.5356 -1.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0694 1.5773 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 2.9068 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 3.1297 -2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.0528 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1034 4.1212 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6148 5.3932 2.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0679 5.4755 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 4.6234 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 6.6702 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 2.9996 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 3.1746 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.6956 2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5062 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3891 -0.4113 -0.6149 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2617 0.6028 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0403 1.9824 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.2899 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6113 1.1434 1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6763 2.4760 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.4963 1.1475 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6423 0.3221 -0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0041 -0.3210 -0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9518 0.4780 0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3152 -0.1632 0.8841 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9851 -0.3268 -0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3377 -0.9701 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8738 -1.0771 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -0.0972 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3761 1.2275 -0.0022 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4781 -1.1254 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -2.4253 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -3.1911 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.9604 1.6782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6664 -4.4636 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3418 -5.1756 1.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5192 -6.6462 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -7.4452 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -7.2766 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -4.8986 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -4.0421 3.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -6.2182 3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.6822 -4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 0.9582 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 0.6165 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.1263 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -1.0422 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -1.8377 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -2.3480 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.8855 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.5361 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 1.0139 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 0.4754 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 0.0537 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -1.2558 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 1.0648 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 4.2572 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 4.9774 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 4.1319 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 5.3926 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 6.2610 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 7.4886 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.9155 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.4160 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.3791 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -1.4572 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.5290 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 2.6387 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.5455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.9472 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.3463 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.8043 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.0516 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.0602 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -0.4903 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.1155 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 1.3035 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -0.2926 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5796 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.3009 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 1.5039 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 0.5436 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 -1.1092 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 0.5430 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 0.6708 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -1.0006 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.9608 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5771 -0.2798 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -0.5797 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -0.0246 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 1.7017 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 1.8627 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -2.5444 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -2.7332 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -4.7309 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -5.0409 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -4.7891 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -6.8641 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -6.5619 3.5539 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 20 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 6 0 0 0 6 59 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 7 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 6 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 16 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 6 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 1 0 0 0 34 94 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 41101 1 6 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 45104 1 0 0 0 0 48105 1 0 0 0 0 M END 3D MOL for NP0023321 (Fumonisin C3)RDKit 3D 105104 0 0 0 0 0 0 0 0999 V2000 -6.3774 0.7220 -3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -0.4736 -4.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.4453 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -0.9783 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.0673 -1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8889 -0.2064 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 0.5356 -1.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0694 1.5773 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 2.9068 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 3.1297 -2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.0528 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 4.1212 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6148 5.3932 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 5.4755 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 4.6234 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 6.6702 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 2.9996 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 3.1746 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.6956 2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5062 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3891 -0.4113 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 0.6028 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0403 1.9824 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.2899 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.1434 1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6763 2.4760 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.4963 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 0.3221 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -0.3210 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 0.4780 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 -0.1632 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 -0.3268 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3377 -0.9701 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8738 -1.0771 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -0.0972 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 1.2275 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.1254 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -2.4253 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -3.1911 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.9604 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -4.4636 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3418 -5.1756 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -6.6462 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -7.4452 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -7.2766 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -4.8986 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -4.0421 3.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -6.2182 3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.6822 -4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 0.9582 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 0.6165 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.1263 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -1.0422 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -1.8377 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -2.3480 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.8855 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.5361 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 1.0139 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 0.4754 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 0.0537 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -1.2558 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 1.0648 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 4.2572 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 4.9774 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 4.1319 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 5.3926 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 6.2610 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 7.4886 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.9155 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.4160 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.3791 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -1.4572 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.5290 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 2.6387 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.5455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.9472 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.3463 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.8043 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.0516 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.0602 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -0.4903 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.1155 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 1.3035 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -0.2926 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5796 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.3009 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 1.5039 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 0.5436 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 -1.1092 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 0.5430 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 0.6708 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -1.0006 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.9608 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5771 -0.2798 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -0.5797 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -0.0246 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 1.7017 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 1.8627 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -2.5444 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -2.7332 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -4.7309 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -5.0409 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -4.7891 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -6.8641 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -6.5619 3.5539 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 20 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 41 46 1 0 46 47 2 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 6 6 59 1 0 6 60 1 0 6 61 1 0 7 62 1 6 11 63 1 0 11 64 1 0 12 65 1 6 13 66 1 0 13 67 1 0 16 68 1 0 19 69 1 0 20 70 1 6 21 71 1 0 21 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 25 79 1 1 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 1 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 40 99 1 0 40100 1 0 41101 1 6 42102 1 0 42103 1 0 45104 1 0 48105 1 0 M END 3D SDF for NP0023321 (Fumonisin C3)Mrv1652307042108173D 105104 0 0 0 0 999 V2000 -6.3774 0.7220 -3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -0.4736 -4.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1253 -1.4453 -3.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9065 -0.9783 -2.9510 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0481 0.0673 -1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8889 -0.2064 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 0.5356 -1.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0694 1.5773 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 2.9068 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 3.1297 -2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.0528 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1034 4.1212 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6148 5.3932 2.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0679 5.4755 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 4.6234 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 6.6702 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 2.9996 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 3.1746 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.6956 2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5062 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3891 -0.4113 -0.6149 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2617 0.6028 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0403 1.9824 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.2899 0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6113 1.1434 1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6763 2.4760 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.4963 1.1475 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6423 0.3221 -0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0041 -0.3210 -0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9518 0.4780 0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3152 -0.1632 0.8841 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9851 -0.3268 -0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3377 -0.9701 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8738 -1.0771 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -0.0972 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3761 1.2275 -0.0022 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4781 -1.1254 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -2.4253 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -3.1911 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.9604 1.6782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6664 -4.4636 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3418 -5.1756 1.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5192 -6.6462 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -7.4452 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -7.2766 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -4.8986 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -4.0421 3.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -6.2182 3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.6822 -4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 0.9582 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 0.6165 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.1263 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -1.0422 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -1.8377 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -2.3480 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.8855 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.5361 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 1.0139 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 0.4754 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 0.0537 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -1.2558 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 1.0648 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 4.2572 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 4.9774 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 4.1319 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 5.3926 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 6.2610 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 7.4886 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.9155 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.4160 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.3791 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -1.4572 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.5290 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 2.6387 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.5455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.9472 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.3463 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.8043 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.0516 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.0602 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -0.4903 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.1155 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 1.3035 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -0.2926 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5796 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.3009 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 1.5039 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 0.5436 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 -1.1092 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 0.5430 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 0.6708 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -1.0006 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.9608 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5771 -0.2798 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -0.5797 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -0.0246 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 1.7017 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 1.8627 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -2.5444 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -2.7332 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -4.7309 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -5.0409 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -4.7891 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -6.8641 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -6.5619 3.5539 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 20 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 6 0 0 0 6 59 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 7 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 6 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 16 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 6 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 1 0 0 0 34 94 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 41101 1 6 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 45104 1 0 0 0 0 48105 1 0 0 0 0 M END > <DATABASE_ID> NP0023321 > <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])([H])N([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/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21-,22-,23-,24-,25-,26-,31-/m1/s1 > <INCHI_KEY> LTKGSCNZLUASHU-UHFFFAOYSA-N > <FORMULA> C33H57NO14 > <MOLECULAR_WEIGHT> 691.812 > <EXACT_MASS> 691.377905519 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 74.71812151285488 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid > <ALOGPS_LOGP> -0.48 > <JCHEM_LOGP> 0.37578359142811135 > <ALOGPS_LOGS> -4.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.745923310701054 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1587785129559003 > <JCHEM_PKA_STRONGEST_BASIC> 9.591270431067855 > <JCHEM_POLAR_SURFACE_AREA> 268.28 > <JCHEM_REFRACTIVITY> 169.66100000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.98e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023321 (Fumonisin C3)RDKit 3D 105104 0 0 0 0 0 0 0 0999 V2000 -6.3774 0.7220 -3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -0.4736 -4.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.4453 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -0.9783 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.0673 -1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8889 -0.2064 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 0.5356 -1.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0694 1.5773 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 2.9068 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 3.1297 -2.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.0528 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 4.1212 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6148 5.3932 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 5.4755 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 4.6234 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 6.6702 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 2.9996 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 3.1746 3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.6956 2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5062 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3891 -0.4113 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 0.6028 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0403 1.9824 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.2899 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.1434 1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6763 2.4760 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.4963 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 0.3221 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -0.3210 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 0.4780 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 -0.1632 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 -0.3268 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3377 -0.9701 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8738 -1.0771 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 -0.0972 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 1.2275 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.1254 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -2.4253 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -3.1911 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.9604 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -4.4636 1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3418 -5.1756 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -6.6462 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -7.4452 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -7.2766 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -4.8986 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -4.0421 3.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -6.2182 3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 1.6822 -4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 0.9582 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 0.6165 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.1263 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -1.0422 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -1.8377 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 -2.3480 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.8855 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.5361 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 1.0139 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 0.4754 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 0.0537 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -1.2558 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 1.0648 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 4.2572 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 4.9774 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 4.1319 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 5.3926 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 6.2610 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 7.4886 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.9155 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.4160 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.3791 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -1.4572 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.5290 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 2.6387 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.5455 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.9472 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.3463 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.8043 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.0516 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.0602 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -0.4903 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.1155 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 1.3035 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -0.2926 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5796 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.3009 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 1.5039 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 0.5436 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 -1.1092 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 0.5430 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 0.6708 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 -1.0006 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.9608 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5771 -0.2798 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -0.5797 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -0.0246 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 1.7017 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 1.8627 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -2.5444 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -2.7332 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -4.7309 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -5.0409 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -4.7891 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -6.8641 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -6.5619 3.5539 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 20 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 41 46 1 0 46 47 2 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 6 6 59 1 0 6 60 1 0 6 61 1 0 7 62 1 6 11 63 1 0 11 64 1 0 12 65 1 6 13 66 1 0 13 67 1 0 16 68 1 0 19 69 1 0 20 70 1 6 21 71 1 0 21 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 25 79 1 1 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 1 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 40 99 1 0 40100 1 0 41101 1 6 42102 1 0 42103 1 0 45104 1 0 48105 1 0 M END PDB for NP0023321 (Fumonisin C3)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.377 0.722 -3.854 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.814 -0.474 -4.497 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.125 -1.445 -3.627 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.906 -0.978 -2.951 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.048 0.067 -1.954 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.889 -0.206 -0.752 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.652 0.536 -1.420 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.069 1.577 -0.507 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.113 2.907 -0.862 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.744 3.130 -2.079 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.514 4.053 -0.061 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.103 4.121 1.357 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.615 5.393 2.003 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.068 5.476 1.994 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.876 4.623 1.599 0.00 0.00 O+0 HETATM 16 O UNK 0 -5.631 6.670 2.497 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.570 3.000 2.196 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.404 3.175 3.153 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.148 1.696 2.018 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.842 -0.506 -0.822 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.389 -0.411 -0.615 0.00 0.00 C+0 HETATM 22 C UNK 0 0.262 0.603 0.225 0.00 0.00 C+0 HETATM 23 C UNK 0 0.040 1.982 -0.299 0.00 0.00 C+0 HETATM 24 C UNK 0 1.743 0.290 0.221 0.00 0.00 C+0 HETATM 25 C UNK 0 2.611 1.143 1.046 0.00 0.00 C+0 HETATM 26 O UNK 0 2.676 2.476 0.806 0.00 0.00 O+0 HETATM 27 C UNK 0 3.989 0.496 1.147 0.00 0.00 C+0 HETATM 28 C UNK 0 4.642 0.322 -0.175 0.00 0.00 C+0 HETATM 29 C UNK 0 6.004 -0.321 -0.060 0.00 0.00 C+0 HETATM 30 C UNK 0 6.952 0.478 0.779 0.00 0.00 C+0 HETATM 31 C UNK 0 8.315 -0.163 0.884 0.00 0.00 C+0 HETATM 32 C UNK 0 8.985 -0.327 -0.444 0.00 0.00 C+0 HETATM 33 C UNK 0 10.338 -0.970 -0.286 0.00 0.00 C+0 HETATM 34 O UNK 0 10.874 -1.077 -1.576 0.00 0.00 O+0 HETATM 35 C UNK 0 11.258 -0.097 0.568 0.00 0.00 C+0 HETATM 36 N UNK 0 11.376 1.228 -0.002 0.00 0.00 N+0 HETATM 37 O UNK 0 -2.478 -1.125 0.321 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.836 -2.425 0.452 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.587 -3.191 -0.504 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.506 -2.960 1.678 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.666 -4.464 1.602 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.342 -5.176 1.510 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.519 -6.646 1.397 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.565 -7.445 1.700 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.675 -7.277 0.971 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.337 -4.899 2.848 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.656 -4.042 3.699 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.614 -6.218 3.085 0.00 0.00 O+0 HETATM 49 H UNK 0 -5.822 1.682 -4.072 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.386 0.958 -4.392 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.705 0.617 -2.817 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.105 -0.126 -5.321 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.587 -1.042 -5.104 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.827 -1.838 -2.810 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.819 -2.348 -4.249 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.316 -1.886 -2.651 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.204 -0.536 -3.766 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.429 1.014 -2.425 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.798 0.475 -0.713 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.359 0.054 0.190 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.227 -1.256 -0.652 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.272 1.065 -2.319 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.624 4.257 -0.151 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.090 4.977 -0.600 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.975 4.132 1.441 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.180 5.393 3.033 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.217 6.261 1.418 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.725 7.489 1.904 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.684 0.916 2.322 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.896 -1.416 -1.545 0.00 0.00 H+0 HETATM 71 H UNK 0 0.163 -0.379 -1.621 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.060 -1.457 -0.272 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.024 0.529 1.315 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.527 2.639 0.345 0.00 0.00 H+0 HETATM 75 H UNK 0 0.993 2.546 -0.540 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.444 1.947 -1.321 0.00 0.00 H+0 HETATM 77 H UNK 0 2.132 0.346 -0.844 0.00 0.00 H+0 HETATM 78 H UNK 0 1.900 -0.804 0.473 0.00 0.00 H+0 HETATM 79 H UNK 0 2.217 1.052 2.113 0.00 0.00 H+0 HETATM 80 H UNK 0 2.563 3.060 1.596 0.00 0.00 H+0 HETATM 81 H UNK 0 3.886 -0.490 1.642 0.00 0.00 H+0 HETATM 82 H UNK 0 4.644 1.115 1.793 0.00 0.00 H+0 HETATM 83 H UNK 0 4.814 1.304 -0.695 0.00 0.00 H+0 HETATM 84 H UNK 0 4.067 -0.293 -0.891 0.00 0.00 H+0 HETATM 85 H UNK 0 6.427 -0.580 -1.036 0.00 0.00 H+0 HETATM 86 H UNK 0 5.821 -1.301 0.474 0.00 0.00 H+0 HETATM 87 H UNK 0 7.041 1.504 0.421 0.00 0.00 H+0 HETATM 88 H UNK 0 6.580 0.544 1.844 0.00 0.00 H+0 HETATM 89 H UNK 0 8.289 -1.109 1.448 0.00 0.00 H+0 HETATM 90 H UNK 0 8.951 0.543 1.494 0.00 0.00 H+0 HETATM 91 H UNK 0 9.147 0.671 -0.912 0.00 0.00 H+0 HETATM 92 H UNK 0 8.409 -1.001 -1.122 0.00 0.00 H+0 HETATM 93 H UNK 0 10.242 -1.961 0.165 0.00 0.00 H+0 HETATM 94 H UNK 0 10.577 -0.280 -2.078 0.00 0.00 H+0 HETATM 95 H UNK 0 12.278 -0.580 0.553 0.00 0.00 H+0 HETATM 96 H UNK 0 10.887 -0.025 1.587 0.00 0.00 H+0 HETATM 97 H UNK 0 12.262 1.702 0.268 0.00 0.00 H+0 HETATM 98 H UNK 0 10.605 1.863 0.365 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.523 -2.544 1.802 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.863 -2.733 2.551 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.339 -4.731 0.764 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.779 -5.041 2.495 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.646 -4.789 0.764 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.374 -6.864 0.374 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.456 -6.562 3.554 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 7 58 CONECT 6 5 59 60 61 CONECT 7 5 8 20 62 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 63 64 CONECT 12 11 13 17 65 CONECT 13 12 14 66 67 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 68 CONECT 17 12 18 19 CONECT 18 17 CONECT 19 17 69 CONECT 20 7 21 37 70 CONECT 21 20 22 71 72 CONECT 22 21 23 24 73 CONECT 23 22 74 75 76 CONECT 24 22 25 77 78 CONECT 25 24 26 27 79 CONECT 26 25 80 CONECT 27 25 28 81 82 CONECT 28 27 29 83 84 CONECT 29 28 30 85 86 CONECT 30 29 31 87 88 CONECT 31 30 32 89 90 CONECT 32 31 33 91 92 CONECT 33 32 34 35 93 CONECT 34 33 94 CONECT 35 33 36 95 96 CONECT 36 35 97 98 CONECT 37 20 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 99 100 CONECT 41 40 42 46 101 CONECT 42 41 43 102 103 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 104 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 105 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 6 CONECT 60 6 CONECT 61 6 CONECT 62 7 CONECT 63 11 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 16 CONECT 69 19 CONECT 70 20 CONECT 71 21 CONECT 72 21 CONECT 73 22 CONECT 74 23 CONECT 75 23 CONECT 76 23 CONECT 77 24 CONECT 78 24 CONECT 79 25 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 28 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 30 CONECT 88 30 CONECT 89 31 CONECT 90 31 CONECT 91 32 CONECT 92 32 CONECT 93 33 CONECT 94 34 CONECT 95 35 CONECT 96 35 CONECT 97 36 CONECT 98 36 CONECT 99 40 CONECT 100 40 CONECT 101 41 CONECT 102 42 CONECT 103 42 CONECT 104 45 CONECT 105 48 MASTER 0 0 0 0 0 0 0 0 105 0 208 0 END SMILES for NP0023321 (Fumonisin C3)[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])([H])N([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 NP0023321 (Fumonisin C3)InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21-,22-,23-,24-,25-,26-,31-/m1/s1 3D Structure for NP0023321 (Fumonisin C3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H57NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 691.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 691.37791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-(2-{[(5R,6R,7R,9R,11R,18R)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)CN)OC(=O)CC(CC(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LTKGSCNZLUASHU-UHFFFAOYSA-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 | NPA015448 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8970060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10794752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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