Showing NP-Card for Sterhirsutin B (NP0013271)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:41:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013271 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sterhirsutin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sterhirsutin B is found in Stereum hirsutum. It was first documented in 2014 (PMID: 25215649). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013271 (Sterhirsutin B)Mrv1652307042106563D 76 80 0 0 0 0 999 V2000 -4.5019 2.1238 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 1.4584 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 1.7043 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 1.1145 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2219 -0.1729 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6508 -0.1263 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -0.0560 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.4879 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -2.0623 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.2659 1.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3922 -1.1090 0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4968 -2.0075 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.5869 1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.5243 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.3655 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.7101 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 0.3290 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7645 1.0330 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9947 0.5309 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6951 -0.4241 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7228 0.3442 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.8989 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4141 -2.0356 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7165 -1.1561 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1197 -0.6205 0.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0343 0.8583 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9460 1.2555 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 1.5225 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.8167 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.9046 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 1.1700 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7808 -0.0030 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1980 -2.4376 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -3.4129 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.0092 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 3.1395 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.5319 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 2.3942 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.4296 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.8845 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -1.0685 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.0600 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 0.7329 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 -0.8426 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -0.2086 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0864 0.9115 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -2.2180 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -3.1479 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.3846 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -1.9342 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -1.5000 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.6022 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -2.8413 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3556 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 1.4240 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.8402 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.2936 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.0815 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.4906 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.3564 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.1530 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.4006 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -0.0082 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -2.2831 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.0840 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -1.5906 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.7345 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -1.1138 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -0.9326 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 2.2049 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.4690 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 1.2669 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.2721 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 2.0455 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 1.4124 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.1935 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 19 2 1 0 0 0 0 32 20 1 0 0 0 0 17 11 1 0 0 0 0 32 24 1 0 0 0 0 33 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 1 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 1 0 0 0 M END 3D MOL for NP0013271 (Sterhirsutin B)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -4.5019 2.1238 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 1.4584 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 1.7043 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 1.1145 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -0.1729 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6508 -0.1263 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -0.0560 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.4879 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -2.0623 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.2659 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -1.1090 0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4968 -2.0075 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.5869 1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.5243 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.3655 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.7101 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 0.3290 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7645 1.0330 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 0.5309 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.4241 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7228 0.3442 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.8989 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4141 -2.0356 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.1561 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1197 -0.6205 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.8583 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9460 1.2555 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 1.5225 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.8167 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.9046 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 1.1700 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -0.0030 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1980 -2.4376 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -3.4129 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.0092 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 3.1395 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.5319 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 2.3942 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.4296 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.8845 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -1.0685 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.0600 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 0.7329 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 -0.8426 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -0.2086 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0864 0.9115 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -2.2180 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -3.1479 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.3846 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -1.9342 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -1.5000 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.6022 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -2.8413 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3556 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 1.4240 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.8402 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.2936 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.0815 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.4906 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.3564 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.1530 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.4006 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -0.0082 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -2.2831 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.0840 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -1.5906 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.7345 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -1.1138 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -0.9326 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 2.2049 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.4690 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 1.2669 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.2721 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 2.0455 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 1.4124 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.1935 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 1 28 29 2 0 28 30 1 0 26 31 1 0 31 32 1 0 22 33 1 0 33 34 2 0 19 2 1 0 32 20 1 0 17 11 1 0 32 24 1 0 33 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 12 51 1 0 12 52 1 0 12 53 1 0 16 54 1 0 16 55 1 0 17 56 1 1 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 23 66 1 0 24 67 1 1 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 1 M END 3D SDF for NP0013271 (Sterhirsutin B)Mrv1652307042106563D 76 80 0 0 0 0 999 V2000 -4.5019 2.1238 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 1.4584 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 1.7043 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 1.1145 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2219 -0.1729 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6508 -0.1263 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -0.0560 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.4879 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -2.0623 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.2659 1.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3922 -1.1090 0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4968 -2.0075 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.5869 1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.5243 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.3655 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.7101 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0769 0.3290 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7645 1.0330 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9947 0.5309 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6951 -0.4241 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7228 0.3442 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.8989 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4141 -2.0356 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7165 -1.1561 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1197 -0.6205 0.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0343 0.8583 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9460 1.2555 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 1.5225 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.8167 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.9046 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 1.1700 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7808 -0.0030 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1980 -2.4376 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -3.4129 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.0092 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 3.1395 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.5319 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 2.3942 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.4296 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.8845 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -1.0685 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.0600 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 0.7329 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 -0.8426 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -0.2086 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0864 0.9115 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -2.2180 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -3.1479 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.3846 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -1.9342 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -1.5000 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.6022 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -2.8413 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3556 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 1.4240 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.8402 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.2936 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.0815 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.4906 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.3564 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.1530 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.4006 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -0.0082 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -2.2831 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.0840 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -1.5906 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.7345 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -1.1138 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -0.9326 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 2.2049 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.4690 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 1.2669 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.2721 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 2.0455 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 1.4124 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.1935 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 19 2 1 0 0 0 0 32 20 1 0 0 0 0 17 11 1 0 0 0 0 32 24 1 0 0 0 0 33 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 1 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 1 0 0 0 M END > <DATABASE_ID> NP0013271 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C4=C(C([H])([H])[C@@]5([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C(\C([H])=C([H])/C([H])([H])[C@@]5(O4)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20+,21-,23+,28-,29-,30-/m0/s1 > <INCHI_KEY> HWSXFPLTMMDVHW-WPYOUXFPSA-N > <FORMULA> C30H42O4 > <MOLECULAR_WEIGHT> 466.662 > <EXACT_MASS> 466.308309832 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 54.69620611445678 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4S,5R,7S,9S,11R,15S,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid > <ALOGPS_LOGP> 6.22 > <JCHEM_LOGP> 6.189468054666665 > <ALOGPS_LOGS> -5.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.127609983477838 > <JCHEM_PKA_STRONGEST_BASIC> -4.955285079097261 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 137.03889999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,5R,7S,9S,11R,15S,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013271 (Sterhirsutin B)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -4.5019 2.1238 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 1.4584 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 1.7043 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 1.1145 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -0.1729 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6508 -0.1263 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -0.0560 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.4879 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -2.0623 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -1.2659 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -1.1090 0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4968 -2.0075 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.5869 1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.5243 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.3655 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.7101 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 0.3290 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7645 1.0330 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 0.5309 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.4241 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7228 0.3442 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.8989 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4141 -2.0356 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.1561 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1197 -0.6205 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.8583 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9460 1.2555 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 1.5225 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.8167 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 2.9046 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 1.1700 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -0.0030 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1980 -2.4376 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -3.4129 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.0092 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 3.1395 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.5319 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 2.3942 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.4296 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.8845 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -1.0685 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.0600 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 0.7329 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 -0.8426 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -0.2086 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0864 0.9115 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -2.2180 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -3.1479 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.3846 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -1.9342 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -1.5000 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -2.6022 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -2.8413 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.3556 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 1.4240 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.8402 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.2936 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.0815 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.4906 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.3564 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.1530 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.4006 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -0.0082 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -2.2831 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.0840 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -1.5906 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.7345 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -1.1138 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -0.9326 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 2.2049 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.4690 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 1.2669 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.2721 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 2.0455 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 1.4124 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.1935 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 1 28 29 2 0 28 30 1 0 26 31 1 0 31 32 1 0 22 33 1 0 33 34 2 0 19 2 1 0 32 20 1 0 17 11 1 0 32 24 1 0 33 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 12 51 1 0 12 52 1 0 12 53 1 0 16 54 1 0 16 55 1 0 17 56 1 1 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 23 66 1 0 24 67 1 1 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 1 M END PDB for NP0013271 (Sterhirsutin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.502 2.124 -2.874 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.143 1.458 -1.564 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.901 1.704 -0.511 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.657 1.115 0.845 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.222 -0.173 1.135 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.651 -0.126 2.648 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.660 -0.056 0.512 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.843 -1.488 0.948 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.673 -2.062 1.107 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.571 -1.266 1.539 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.392 -1.109 0.555 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.497 -2.007 -0.633 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.208 -1.587 1.249 0.00 0.00 O+0 HETATM 14 C UNK 0 1.040 -1.524 0.704 0.00 0.00 C+0 HETATM 15 C UNK 0 1.351 -0.366 0.159 0.00 0.00 C+0 HETATM 16 C UNK 0 0.369 0.710 0.267 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.077 0.329 0.271 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.765 1.033 -0.816 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.995 0.531 -1.432 0.00 0.00 C+0 HETATM 20 C UNK 0 2.695 -0.424 -0.448 0.00 0.00 C+0 HETATM 21 C UNK 0 2.723 0.344 -1.742 0.00 0.00 C+0 HETATM 22 C UNK 0 2.926 -1.899 -0.625 0.00 0.00 C+0 HETATM 23 C UNK 0 4.414 -2.036 -0.517 0.00 0.00 C+0 HETATM 24 C UNK 0 4.716 -1.156 0.678 0.00 0.00 C+0 HETATM 25 C UNK 0 6.120 -0.621 0.537 0.00 0.00 C+0 HETATM 26 C UNK 0 6.034 0.858 0.369 0.00 0.00 C+0 HETATM 27 C UNK 0 6.946 1.256 -0.772 0.00 0.00 C+0 HETATM 28 C UNK 0 6.495 1.523 1.604 0.00 0.00 C+0 HETATM 29 O UNK 0 6.870 0.817 2.570 0.00 0.00 O+0 HETATM 30 O UNK 0 6.539 2.905 1.766 0.00 0.00 O+0 HETATM 31 C UNK 0 4.585 1.170 0.059 0.00 0.00 C+0 HETATM 32 C UNK 0 3.781 -0.003 0.507 0.00 0.00 C+0 HETATM 33 C UNK 0 2.198 -2.438 0.548 0.00 0.00 C+0 HETATM 34 O UNK 0 2.419 -3.413 1.293 0.00 0.00 O+0 HETATM 35 H UNK 0 -3.674 2.009 -3.575 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.862 3.139 -2.717 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.386 1.532 -3.254 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.769 2.394 -0.678 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.672 1.430 1.123 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.227 1.885 1.502 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.110 -1.069 2.946 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.761 0.060 3.277 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.369 0.733 2.772 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.291 -0.843 0.972 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.514 -0.209 -0.560 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.086 0.912 0.798 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.628 -2.218 0.612 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.533 -3.148 0.910 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.715 -0.385 2.147 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.117 -1.934 2.369 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.243 -1.500 -1.611 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.429 -2.602 -0.708 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.716 -2.841 -0.638 0.00 0.00 H+0 HETATM 54 H UNK 0 0.667 1.356 1.153 0.00 0.00 H+0 HETATM 55 H UNK 0 0.548 1.424 -0.597 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.441 0.840 1.241 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.957 1.294 -1.591 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.006 2.082 -0.443 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.322 -0.491 -1.187 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.690 0.356 -2.536 0.00 0.00 H+0 HETATM 61 H UNK 0 3.619 0.153 -2.337 0.00 0.00 H+0 HETATM 62 H UNK 0 2.533 1.401 -1.505 0.00 0.00 H+0 HETATM 63 H UNK 0 1.855 -0.008 -2.343 0.00 0.00 H+0 HETATM 64 H UNK 0 2.521 -2.283 -1.583 0.00 0.00 H+0 HETATM 65 H UNK 0 4.729 -3.084 -0.361 0.00 0.00 H+0 HETATM 66 H UNK 0 4.854 -1.591 -1.429 0.00 0.00 H+0 HETATM 67 H UNK 0 4.559 -1.734 1.591 0.00 0.00 H+0 HETATM 68 H UNK 0 6.651 -1.114 -0.320 0.00 0.00 H+0 HETATM 69 H UNK 0 6.689 -0.933 1.457 0.00 0.00 H+0 HETATM 70 H UNK 0 6.639 2.205 -1.256 0.00 0.00 H+0 HETATM 71 H UNK 0 6.895 0.469 -1.565 0.00 0.00 H+0 HETATM 72 H UNK 0 7.990 1.267 -0.417 0.00 0.00 H+0 HETATM 73 H UNK 0 6.196 3.272 2.654 0.00 0.00 H+0 HETATM 74 H UNK 0 4.319 2.046 0.713 0.00 0.00 H+0 HETATM 75 H UNK 0 4.513 1.412 -1.004 0.00 0.00 H+0 HETATM 76 H UNK 0 3.277 0.194 1.494 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 19 CONECT 3 2 4 38 CONECT 4 3 5 39 40 CONECT 5 4 6 7 8 CONECT 6 5 41 42 43 CONECT 7 5 44 45 46 CONECT 8 5 9 47 CONECT 9 8 10 48 CONECT 10 9 11 49 50 CONECT 11 10 12 13 17 CONECT 12 11 51 52 53 CONECT 13 11 14 CONECT 14 13 15 33 CONECT 15 14 16 20 CONECT 16 15 17 54 55 CONECT 17 16 18 11 56 CONECT 18 17 19 57 58 CONECT 19 18 2 59 60 CONECT 20 15 21 22 32 CONECT 21 20 61 62 63 CONECT 22 20 23 33 64 CONECT 23 22 24 65 66 CONECT 24 23 25 32 67 CONECT 25 24 26 68 69 CONECT 26 25 27 28 31 CONECT 27 26 70 71 72 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 73 CONECT 31 26 32 74 75 CONECT 32 31 20 24 76 CONECT 33 22 34 14 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 6 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 32 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0013271 (Sterhirsutin B)[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C4=C(C([H])([H])[C@@]5([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C(\C([H])=C([H])/C([H])([H])[C@@]5(O4)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0013271 (Sterhirsutin B)InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20+,21-,23+,28-,29-,30-/m0/s1 3D Structure for NP0013271 (Sterhirsutin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H42O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 466.6620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 466.30831 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,5R,7S,9S,11R,15S,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,5R,7S,9S,11R,15S,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C1=C\CC(C)(C)\C=C/C[C@]2(C)OC3=C(C[C@H]2CC1)[C@@]1(C)[C@@H]2C[C@](C)(C[C@@H]2C[C@H]1C3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20+,21-,23+,28-,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HWSXFPLTMMDVHW-WPYOUXFPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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