Showing NP-Card for methoxyinonotsutriol (NP0041673)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:32:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | methoxyinonotsutriol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | methoxyinonotsutriol is found in Inonotus obliquus. It was first documented in 2012 (Handa, N., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041673 (methoxyinonotsutriol)Mrv1652306212101323D 87 90 0 0 0 0 999 V2000 -0.8201 -3.0808 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.4228 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.2511 2.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8846 -1.7117 2.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0072 -0.6855 2.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3103 -1.0101 3.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9810 -0.8784 4.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -2.4479 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.0373 3.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6714 -0.3171 3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.2260 1.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3436 0.6446 0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1898 -0.3819 1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5274 -1.6237 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 0.1378 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.3099 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 0.2161 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9698 1.5320 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.6298 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8794 -0.0604 -0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9977 0.8152 -1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4519 0.7421 -2.9961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5534 1.5657 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 1.0855 -3.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3367 0.9841 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.4346 -2.6225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8396 3.6617 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 4.6717 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.8147 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 4.7876 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.3888 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1647 -0.9342 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.4305 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8738 1.0773 -0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4591 2.3217 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.4090 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -3.4517 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -3.9354 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -0.7173 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -1.9107 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.6812 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.2561 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.1061 5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -1.0043 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -1.6367 5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.1984 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -2.6663 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.6194 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.0105 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.1881 4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 1.0026 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -0.6764 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 0.8259 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 1.6056 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3498 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -2.0966 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -2.3911 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.2545 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.3157 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.0441 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.6833 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.5975 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 0.5436 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -0.8902 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.8607 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.2975 -3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.5491 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.0520 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 1.7108 -4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.3077 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.1157 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 2.4267 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 2.5058 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 3.7038 -4.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 6.7601 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 5.6989 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 5.8823 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.7699 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 5.7329 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.9878 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.6844 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.4023 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.7535 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 2.4275 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.5358 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.6273 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.6230 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 6 0 0 0 31 17 1 0 0 0 0 16 17 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 4 3 1 0 0 0 0 13 12 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 3 16 1 0 0 0 0 13 14 1 6 0 0 0 12 11 1 0 0 0 0 6 8 1 1 0 0 0 15 16 2 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 6 9 1 0 0 0 0 24 26 1 0 0 0 0 13 5 1 0 0 0 0 26 27 1 0 0 0 0 17 18 1 1 0 0 0 27 28 2 3 0 0 0 11 9 1 0 0 0 0 28 29 1 0 0 0 0 13 15 1 0 0 0 0 28 30 1 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 5 4 1 0 0 0 0 34 35 1 0 0 0 0 9 10 1 0 0 0 0 3 2 1 0 0 0 0 15 34 1 0 0 0 0 2 1 1 0 0 0 0 5 42 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 39 1 1 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 49 1 1 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 50 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 22 66 1 6 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 1 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 25 71 1 0 0 0 0 35 87 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END 3D MOL for NP0041673 (methoxyinonotsutriol)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -0.8201 -3.0808 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.4228 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.2511 2.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8846 -1.7117 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.6855 2.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3103 -1.0101 3.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9810 -0.8784 4.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -2.4479 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.0373 3.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6714 -0.3171 3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.2260 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.6446 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -0.3819 1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5274 -1.6237 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 0.1378 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.3099 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 0.2161 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9698 1.5320 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.6298 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -0.0604 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 0.8152 -1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4519 0.7421 -2.9961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5534 1.5657 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 1.0855 -3.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3367 0.9841 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.4346 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 3.6617 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 4.6717 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.8147 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 4.7876 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.3888 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1647 -0.9342 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.4305 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 1.0773 -0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4591 2.3217 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.4090 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -3.4517 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -3.9354 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -0.7173 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -1.9107 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.6812 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.2561 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.1061 5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -1.0043 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -1.6367 5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.1984 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -2.6663 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.6194 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.0105 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.1881 4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 1.0026 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -0.6764 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 0.8259 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 1.6056 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3498 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -2.0966 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -2.3911 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.2545 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.3157 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.0441 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.6833 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.5975 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 0.5436 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -0.8902 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.8607 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.2975 -3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.5491 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.0520 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 1.7108 -4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.3077 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.1157 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 2.4267 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 2.5058 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 3.7038 -4.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 6.7601 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 5.6989 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 5.8823 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.7699 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 5.7329 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.9878 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.6844 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.4023 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.7535 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 2.4275 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.5358 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.6273 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.6230 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 6 31 17 1 0 16 17 1 0 31 33 1 0 33 34 1 0 4 3 1 0 13 12 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 31 1 0 3 16 1 0 13 14 1 6 12 11 1 0 6 8 1 1 15 16 2 0 21 22 1 0 5 6 1 0 22 23 1 0 22 24 1 0 6 9 1 0 24 26 1 0 13 5 1 0 26 27 1 0 17 18 1 1 27 28 2 3 11 9 1 0 28 29 1 0 13 15 1 0 28 30 1 0 6 7 1 0 24 25 1 0 5 4 1 0 34 35 1 0 9 10 1 0 3 2 1 0 15 34 1 0 2 1 1 0 5 42 1 1 4 40 1 0 4 41 1 0 3 39 1 1 33 84 1 0 33 85 1 0 34 86 1 6 12 53 1 0 12 54 1 0 11 51 1 0 11 52 1 0 9 49 1 1 18 58 1 0 18 59 1 0 18 60 1 0 7 43 1 0 7 44 1 0 7 45 1 0 10 50 1 0 32 81 1 0 32 82 1 0 32 83 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 21 65 1 1 14 55 1 0 14 56 1 0 14 57 1 0 8 46 1 0 8 47 1 0 8 48 1 0 22 66 1 6 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 1 26 72 1 0 26 73 1 0 27 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 30 80 1 0 25 71 1 0 35 87 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0041673 (methoxyinonotsutriol)Mrv1652306212101323D 87 90 0 0 0 0 999 V2000 -0.8201 -3.0808 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.4228 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.2511 2.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8846 -1.7117 2.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0072 -0.6855 2.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3103 -1.0101 3.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9810 -0.8784 4.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -2.4479 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.0373 3.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6714 -0.3171 3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.2260 1.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3436 0.6446 0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1898 -0.3819 1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5274 -1.6237 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 0.1378 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.3099 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 0.2161 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9698 1.5320 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.6298 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8794 -0.0604 -0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9977 0.8152 -1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4519 0.7421 -2.9961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5534 1.5657 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 1.0855 -3.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3367 0.9841 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.4346 -2.6225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8396 3.6617 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 4.6717 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.8147 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 4.7876 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.3888 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1647 -0.9342 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.4305 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8738 1.0773 -0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4591 2.3217 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.4090 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -3.4517 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -3.9354 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -0.7173 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -1.9107 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.6812 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.2561 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.1061 5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -1.0043 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -1.6367 5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.1984 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -2.6663 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.6194 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.0105 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.1881 4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 1.0026 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -0.6764 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 0.8259 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 1.6056 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3498 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -2.0966 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -2.3911 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.2545 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.3157 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.0441 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.6833 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.5975 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 0.5436 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -0.8902 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.8607 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.2975 -3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.5491 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.0520 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 1.7108 -4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.3077 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.1157 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 2.4267 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 2.5058 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 3.7038 -4.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 6.7601 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 5.6989 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 5.8823 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.7699 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 5.7329 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.9878 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.6844 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.4023 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.7535 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 2.4275 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.5358 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.6273 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.6230 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 6 0 0 0 31 17 1 0 0 0 0 16 17 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 4 3 1 0 0 0 0 13 12 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 3 16 1 0 0 0 0 13 14 1 6 0 0 0 12 11 1 0 0 0 0 6 8 1 1 0 0 0 15 16 2 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 6 9 1 0 0 0 0 24 26 1 0 0 0 0 13 5 1 0 0 0 0 26 27 1 0 0 0 0 17 18 1 1 0 0 0 27 28 2 3 0 0 0 11 9 1 0 0 0 0 28 29 1 0 0 0 0 13 15 1 0 0 0 0 28 30 1 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 5 4 1 0 0 0 0 34 35 1 0 0 0 0 9 10 1 0 0 0 0 3 2 1 0 0 0 0 15 34 1 0 0 0 0 2 1 1 0 0 0 0 5 42 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 39 1 1 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 49 1 1 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 50 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 22 66 1 6 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 1 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 25 71 1 0 0 0 0 35 87 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > <DATABASE_ID> NP0041673 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H52O4/c1-18(2)10-11-21(32)19(3)20-12-15-30(7)27-23(35-9)16-24-28(4,5)25(34)13-14-29(24,6)26(27)22(33)17-31(20,30)8/h10,19-25,32-34H,11-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,25-,29-,30-,31+/m0/s1 > <INCHI_KEY> ZHJPWFVAOZERDT-PNAUDPLSSA-N > <FORMULA> C31H52O4 > <MOLECULAR_WEIGHT> 488.753 > <EXACT_MASS> 488.386560154 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 58.29516388989473 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol > <ALOGPS_LOGP> 5.12 > <JCHEM_LOGP> 4.579412093666667 > <ALOGPS_LOGS> -4.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.363993365604426 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.555697867576619 > <JCHEM_PKA_STRONGEST_BASIC> -0.5453775319460649 > <JCHEM_POLAR_SURFACE_AREA> 69.92 > <JCHEM_REFRACTIVITY> 143.91940000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.39e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041673 (methoxyinonotsutriol)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -0.8201 -3.0808 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.4228 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.2511 2.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8846 -1.7117 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.6855 2.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3103 -1.0101 3.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9810 -0.8784 4.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -2.4479 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.0373 3.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6714 -0.3171 3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.2260 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 0.6446 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -0.3819 1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5274 -1.6237 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 0.1378 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.3099 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 0.2161 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9698 1.5320 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.6298 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -0.0604 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 0.8152 -1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4519 0.7421 -2.9961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5534 1.5657 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 1.0855 -3.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3367 0.9841 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.4346 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 3.6617 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 4.6717 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.8147 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 4.7876 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.3888 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1647 -0.9342 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.4305 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 1.0773 -0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4591 2.3217 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.4090 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -3.4517 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -3.9354 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -0.7173 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -1.9107 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.6812 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.2561 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.1061 5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -1.0043 5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -1.6367 5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.1984 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -2.6663 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.6194 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.0105 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.1881 4.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 1.0026 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -0.6764 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 0.8259 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 1.6056 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.3498 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -2.0966 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -2.3911 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.2545 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.3157 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.0441 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -1.6833 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.5975 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 0.5436 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -0.8902 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.8607 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.2975 -3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.5491 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.0520 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 1.7108 -4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.3077 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.1157 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 2.4267 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 2.5058 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 3.7038 -4.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 6.7601 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 5.6989 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 5.8823 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.7699 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 5.7329 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.9878 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -1.6844 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.4023 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.7535 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 2.4275 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.5358 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.6273 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.6230 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 6 31 17 1 0 16 17 1 0 31 33 1 0 33 34 1 0 4 3 1 0 13 12 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 31 1 0 3 16 1 0 13 14 1 6 12 11 1 0 6 8 1 1 15 16 2 0 21 22 1 0 5 6 1 0 22 23 1 0 22 24 1 0 6 9 1 0 24 26 1 0 13 5 1 0 26 27 1 0 17 18 1 1 27 28 2 3 11 9 1 0 28 29 1 0 13 15 1 0 28 30 1 0 6 7 1 0 24 25 1 0 5 4 1 0 34 35 1 0 9 10 1 0 3 2 1 0 15 34 1 0 2 1 1 0 5 42 1 1 4 40 1 0 4 41 1 0 3 39 1 1 33 84 1 0 33 85 1 0 34 86 1 6 12 53 1 0 12 54 1 0 11 51 1 0 11 52 1 0 9 49 1 1 18 58 1 0 18 59 1 0 18 60 1 0 7 43 1 0 7 44 1 0 7 45 1 0 10 50 1 0 32 81 1 0 32 82 1 0 32 83 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 21 65 1 1 14 55 1 0 14 56 1 0 14 57 1 0 8 46 1 0 8 47 1 0 8 48 1 0 22 66 1 6 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 1 26 72 1 0 26 73 1 0 27 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 30 80 1 0 25 71 1 0 35 87 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0041673 (methoxyinonotsutriol)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.820 -3.081 2.925 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.175 -2.423 1.842 0.00 0.00 O+0 HETATM 3 C UNK 0 0.546 -1.251 2.236 0.00 0.00 C+0 HETATM 4 C UNK 0 1.885 -1.712 2.829 0.00 0.00 C+0 HETATM 5 C UNK 0 3.007 -0.686 2.638 0.00 0.00 C+0 HETATM 6 C UNK 0 4.310 -1.010 3.475 0.00 0.00 C+0 HETATM 7 C UNK 0 3.981 -0.878 4.990 0.00 0.00 C+0 HETATM 8 C UNK 0 4.842 -2.448 3.287 0.00 0.00 C+0 HETATM 9 C UNK 0 5.414 0.037 3.148 0.00 0.00 C+0 HETATM 10 O UNK 0 6.671 -0.317 3.720 0.00 0.00 O+0 HETATM 11 C UNK 0 5.633 0.226 1.654 0.00 0.00 C+0 HETATM 12 C UNK 0 4.344 0.645 0.961 0.00 0.00 C+0 HETATM 13 C UNK 0 3.190 -0.382 1.103 0.00 0.00 C+0 HETATM 14 C UNK 0 3.527 -1.624 0.241 0.00 0.00 C+0 HETATM 15 C UNK 0 1.828 0.138 0.538 0.00 0.00 C+0 HETATM 16 C UNK 0 0.642 -0.310 1.043 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.676 0.216 0.452 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.970 1.532 1.240 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.962 -0.630 0.519 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.879 -0.060 -0.577 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.998 0.815 -1.509 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.452 0.742 -2.996 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.553 1.566 -3.930 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.965 1.085 -3.180 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.337 0.984 -4.561 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.472 2.435 -2.623 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.840 3.662 -3.223 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.203 4.672 -2.598 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.627 5.815 -3.394 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.985 4.788 -1.115 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.548 0.389 -1.112 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.165 -0.934 -1.843 0.00 0.00 C+0 HETATM 33 C UNK 0 0.541 1.431 -1.373 0.00 0.00 C+0 HETATM 34 C UNK 0 1.874 1.077 -0.677 0.00 0.00 C+0 HETATM 35 O UNK 0 2.459 2.322 -0.299 0.00 0.00 O+0 HETATM 36 H UNK 0 -1.532 -2.409 3.414 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.091 -3.452 3.650 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.372 -3.935 2.524 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.015 -0.717 3.015 0.00 0.00 H+0 HETATM 40 H UNK 0 1.718 -1.911 3.892 0.00 0.00 H+0 HETATM 41 H UNK 0 2.168 -2.681 2.403 0.00 0.00 H+0 HETATM 42 H UNK 0 2.632 0.256 3.075 0.00 0.00 H+0 HETATM 43 H UNK 0 3.558 0.106 5.220 0.00 0.00 H+0 HETATM 44 H UNK 0 4.874 -1.004 5.612 0.00 0.00 H+0 HETATM 45 H UNK 0 3.266 -1.637 5.323 0.00 0.00 H+0 HETATM 46 H UNK 0 4.066 -3.198 3.462 0.00 0.00 H+0 HETATM 47 H UNK 0 5.645 -2.666 4.002 0.00 0.00 H+0 HETATM 48 H UNK 0 5.264 -2.619 2.297 0.00 0.00 H+0 HETATM 49 H UNK 0 5.132 1.010 3.572 0.00 0.00 H+0 HETATM 50 H UNK 0 6.612 -0.188 4.681 0.00 0.00 H+0 HETATM 51 H UNK 0 6.394 1.003 1.499 0.00 0.00 H+0 HETATM 52 H UNK 0 6.059 -0.676 1.202 0.00 0.00 H+0 HETATM 53 H UNK 0 4.574 0.826 -0.096 0.00 0.00 H+0 HETATM 54 H UNK 0 4.038 1.606 1.394 0.00 0.00 H+0 HETATM 55 H UNK 0 3.631 -1.350 -0.817 0.00 0.00 H+0 HETATM 56 H UNK 0 4.468 -2.097 0.518 0.00 0.00 H+0 HETATM 57 H UNK 0 2.748 -2.391 0.286 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.150 2.255 1.179 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.119 1.316 2.306 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.876 2.044 0.905 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.777 -1.683 0.289 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.450 -0.598 1.500 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.678 0.544 -0.133 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.354 -0.890 -1.112 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.124 1.861 -1.205 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.351 -0.298 -3.337 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.322 2.549 -3.512 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.605 1.052 -4.108 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.005 1.711 -4.916 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.551 0.308 -2.676 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.039 0.116 -4.881 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.389 2.427 -1.534 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.546 2.506 -2.842 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.936 3.704 -4.310 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.086 6.760 -3.087 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.793 5.699 -4.470 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.546 5.882 -3.231 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.913 4.770 -0.891 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.398 5.733 -0.748 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.453 3.988 -0.539 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.960 -1.684 -1.796 0.00 0.00 H+0 HETATM 82 H UNK 0 0.735 -1.402 -1.435 0.00 0.00 H+0 HETATM 83 H UNK 0 0.037 -0.754 -2.903 0.00 0.00 H+0 HETATM 84 H UNK 0 0.199 2.428 -1.066 0.00 0.00 H+0 HETATM 85 H UNK 0 0.745 1.536 -2.444 0.00 0.00 H+0 HETATM 86 H UNK 0 2.528 0.627 -1.433 0.00 0.00 H+0 HETATM 87 H UNK 0 1.985 2.623 0.494 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 CONECT 3 4 16 2 39 CONECT 4 3 5 40 41 CONECT 5 6 13 4 42 CONECT 6 8 5 9 7 CONECT 7 6 43 44 45 CONECT 8 6 46 47 48 CONECT 9 6 11 10 49 CONECT 10 9 50 CONECT 11 12 9 51 52 CONECT 12 13 11 53 54 CONECT 13 12 14 5 15 CONECT 14 13 55 56 57 CONECT 15 16 13 34 CONECT 16 17 3 15 CONECT 17 31 16 19 18 CONECT 18 17 58 59 60 CONECT 19 17 20 61 62 CONECT 20 19 21 63 64 CONECT 21 20 31 22 65 CONECT 22 21 23 24 66 CONECT 23 22 67 68 69 CONECT 24 22 26 25 70 CONECT 25 24 71 CONECT 26 24 27 72 73 CONECT 27 26 28 74 CONECT 28 27 29 30 CONECT 29 28 75 76 77 CONECT 30 28 78 79 80 CONECT 31 32 17 33 21 CONECT 32 31 81 82 83 CONECT 33 31 34 84 85 CONECT 34 33 35 15 86 CONECT 35 34 87 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 7 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 18 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 26 CONECT 73 26 CONECT 74 27 CONECT 75 29 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 30 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 34 CONECT 87 35 MASTER 0 0 0 0 0 0 0 0 87 0 180 0 END SMILES for NP0041673 (methoxyinonotsutriol)[H]O[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0041673 (methoxyinonotsutriol)InChI=1S/C31H52O4/c1-18(2)10-11-21(32)19(3)20-12-15-30(7)27-23(35-9)16-24-28(4,5)25(34)13-14-29(24,6)26(27)22(33)17-31(20,30)8/h10,19-25,32-34H,11-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,25-,29-,30-,31+/m0/s1 3D Structure for NP0041673 (methoxyinonotsutriol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H52O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.38656 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,9S,11R,14R,15R,17R)-14-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H52O4/c1-18(2)10-11-21(32)19(3)20-12-15-30(7)27-23(35-9)16-24-28(4,5)25(34)13-14-29(24,6)26(27)22(33)17-31(20,30)8/h10,19-25,32-34H,11-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,25-,29-,30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZHJPWFVAOZERDT-PNAUDPLSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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