Showing NP-Card for (+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one (NP0018744)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one is found in Ganoderma luteomarginatum. It was first documented in 2018 (PMID: 30240975). Based on a literature review very few articles have been published on (+)-(5alpha,24E)-3beta-acetoxyl-26-hydroxylanosta-8,24-dien-7-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)Mrv1652307042107413D 83 86 0 0 0 0 999 V2000 5.8019 1.9885 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.7798 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -0.3693 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.4039 0.7853 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6367 -1.3190 -0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5006 -1.4010 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9376 -2.4094 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.7264 -1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8127 -3.0735 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2877 -2.9866 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1271 -1.6493 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3209 -1.7070 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.0244 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.2755 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 1.1859 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0179 0.5220 -0.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1409 -0.8594 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0278 -0.9069 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.8754 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5992 0.6998 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.3624 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0256 2.8511 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9378 2.2480 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1852 2.8632 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 3.5109 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 3.5150 -2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 0.7689 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9375 0.4611 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 0.1961 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.1217 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7575 -1.2499 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3840 -1.8370 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -3.0651 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.9184 2.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3657 1.8238 3.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 2.8136 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 2.2433 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.8339 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.2710 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -0.9145 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 0.5682 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.9126 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -2.2788 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.4360 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.4277 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -2.2458 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.1934 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -1.8983 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.3186 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -3.9112 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.8254 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -3.0297 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.6396 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -2.7333 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.9231 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9627 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 1.7554 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.1403 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.6502 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.0519 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.0535 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.7815 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.8301 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.2850 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.4787 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 2.8248 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 2.6169 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 2.5415 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 3.9611 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 2.3835 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5373 4.0033 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -0.5814 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 0.5704 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 1.2070 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 0.7951 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 0.4021 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -0.8735 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -0.1179 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -1.8407 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.1474 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 1.3025 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 -0.0179 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 2.7419 3.2218 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 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 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 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 17 8 1 0 0 0 0 30 19 1 0 0 0 0 17 11 1 0 0 0 0 32 13 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 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 6 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 6 0 0 0 25 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 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 6 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 M END 3D MOL for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 5.8019 1.9885 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.7798 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -0.3693 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.4039 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -1.3190 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -1.4010 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9376 -2.4094 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.7264 -1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8127 -3.0735 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 -2.9866 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -1.6493 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3209 -1.7070 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.0244 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.2755 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 1.1859 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 0.5220 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -0.8594 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0278 -0.9069 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.8754 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5992 0.6998 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.3624 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.8511 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 2.2480 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1852 2.8632 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 3.5109 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 3.5150 -2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 0.7689 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9375 0.4611 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 0.1961 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.1217 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7575 -1.2499 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.8370 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -3.0651 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.9184 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 1.8238 3.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 2.8136 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 2.2433 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.8339 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.2710 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -0.9145 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 0.5682 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.9126 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -2.2788 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.4360 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.4277 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -2.2458 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.1934 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -1.8983 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.3186 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -3.9112 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.8254 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -3.0297 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.6396 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -2.7333 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.9231 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9627 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 1.7554 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.1403 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.6502 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.0519 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.0535 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.7815 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.8301 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.2850 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.4787 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 2.8248 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 2.6169 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 2.5415 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 3.9611 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 2.3835 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5373 4.0033 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -0.5814 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 0.5704 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 1.2070 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 0.7951 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 0.4021 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -0.8735 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -0.1179 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -1.8407 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.1474 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 1.3025 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 -0.0179 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 2.7419 3.2218 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 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 23 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 2 34 1 0 34 35 1 0 17 8 1 0 30 19 1 0 17 11 1 0 32 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 6 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 12 53 1 0 12 54 1 0 12 55 1 0 15 56 1 0 15 57 1 0 16 58 1 0 16 59 1 0 18 60 1 0 18 61 1 0 18 62 1 0 20 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 6 25 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 30 78 1 6 31 79 1 0 31 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 M END 3D SDF for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)Mrv1652307042107413D 83 86 0 0 0 0 999 V2000 5.8019 1.9885 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.7798 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -0.3693 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.4039 0.7853 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6367 -1.3190 -0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5006 -1.4010 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9376 -2.4094 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.7264 -1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8127 -3.0735 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2877 -2.9866 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1271 -1.6493 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3209 -1.7070 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.0244 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.2755 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 1.1859 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0179 0.5220 -0.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1409 -0.8594 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0278 -0.9069 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.8754 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5992 0.6998 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.3624 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0256 2.8511 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9378 2.2480 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1852 2.8632 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 3.5109 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 3.5150 -2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 0.7689 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9375 0.4611 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 0.1961 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.1217 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7575 -1.2499 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3840 -1.8370 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -3.0651 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.9184 2.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3657 1.8238 3.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 2.8136 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 2.2433 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.8339 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.2710 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -0.9145 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 0.5682 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.9126 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -2.2788 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.4360 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.4277 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -2.2458 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.1934 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -1.8983 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.3186 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -3.9112 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.8254 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -3.0297 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.6396 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -2.7333 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.9231 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9627 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 1.7554 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.1403 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.6502 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.0519 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.0535 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.7815 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.8301 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.2850 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.4787 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 2.8248 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 2.6169 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 2.5415 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 3.9611 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 2.3835 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5373 4.0033 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -0.5814 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 0.5704 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 1.2070 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 0.7951 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 0.4021 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -0.8735 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -0.1179 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -1.8407 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.1474 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 1.3025 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 -0.0179 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 2.7419 3.2218 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 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 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 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 17 8 1 0 0 0 0 30 19 1 0 0 0 0 17 11 1 0 0 0 0 32 13 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 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 6 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 6 0 0 0 25 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 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 6 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 M END > <DATABASE_ID> NP0018744 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H48O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 > <INCHI_KEY> WDHSPNBFMNVXFL-UMLVKMKYSA-N > <FORMULA> C31H48O4 > <MOLECULAR_WEIGHT> 484.721 > <EXACT_MASS> 484.355260026 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 58.66649595740856 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <ALOGPS_LOGP> 6.11 > <JCHEM_LOGP> 6.151044705333334 > <ALOGPS_LOGS> -5.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.673091000846757 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.643617192914782 > <JCHEM_PKA_STRONGEST_BASIC> -2.0797040942353693 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 141.6736 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.47e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 5.8019 1.9885 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.7798 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -0.3693 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.4039 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -1.3190 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -1.4010 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9376 -2.4094 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.7264 -1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8127 -3.0735 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 -2.9866 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -1.6493 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3209 -1.7070 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.0244 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.2755 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 1.1859 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 0.5220 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -0.8594 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0278 -0.9069 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.8754 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5992 0.6998 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.3624 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.8511 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 2.2480 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1852 2.8632 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 3.5109 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 3.5150 -2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 0.7689 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9375 0.4611 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 0.1961 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.1217 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7575 -1.2499 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.8370 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -3.0651 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 0.9184 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 1.8238 3.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 2.8136 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 2.2433 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.8339 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.2710 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -0.9145 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 0.5682 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.9126 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -2.2788 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.4360 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.4277 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -2.2458 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.1934 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -1.8983 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.3186 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -3.9112 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -3.8254 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -3.0297 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.6396 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -2.7333 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.9231 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9627 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 1.7554 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.1403 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.6502 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.0519 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.0535 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.7815 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.8301 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.2850 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.4787 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 2.8248 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 2.6169 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 2.5415 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 3.9611 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 2.3835 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5373 4.0033 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -0.5814 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 0.5704 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 1.2070 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6742 0.7951 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 0.4021 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -0.8735 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -0.1179 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -1.8407 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.1474 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 1.3025 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 -0.0179 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 2.7419 3.2218 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 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 23 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 2 34 1 0 34 35 1 0 17 8 1 0 30 19 1 0 17 11 1 0 32 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 6 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 12 53 1 0 12 54 1 0 12 55 1 0 15 56 1 0 15 57 1 0 16 58 1 0 16 59 1 0 18 60 1 0 18 61 1 0 18 62 1 0 20 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 6 25 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 30 78 1 6 31 79 1 0 31 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 M END PDB for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)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 5.802 1.988 1.108 0.00 0.00 C+0 HETATM 2 C UNK 0 6.386 0.780 1.751 0.00 0.00 C+0 HETATM 3 C UNK 0 5.763 -0.369 1.594 0.00 0.00 C+0 HETATM 4 C UNK 0 4.510 -0.404 0.785 0.00 0.00 C+0 HETATM 5 C UNK 0 4.637 -1.319 -0.404 0.00 0.00 C+0 HETATM 6 C UNK 0 3.501 -1.401 -1.296 0.00 0.00 C+0 HETATM 7 C UNK 0 3.938 -2.409 -2.420 0.00 0.00 C+0 HETATM 8 C UNK 0 2.145 -1.726 -1.008 0.00 0.00 C+0 HETATM 9 C UNK 0 1.813 -3.074 -0.396 0.00 0.00 C+0 HETATM 10 C UNK 0 0.288 -2.987 -0.198 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.127 -1.649 -0.811 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.321 -1.707 -2.281 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.281 -1.024 -0.166 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.322 0.276 -0.006 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.188 1.186 -0.247 0.00 0.00 C+0 HETATM 16 C UNK 0 1.018 0.522 -0.855 0.00 0.00 C+0 HETATM 17 C UNK 0 1.141 -0.859 -0.376 0.00 0.00 C+0 HETATM 18 C UNK 0 1.028 -0.907 1.127 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.602 0.875 0.456 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.599 0.700 1.983 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.630 2.362 0.213 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.026 2.851 0.554 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.938 2.248 -0.490 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.185 2.863 -0.567 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.598 3.511 -1.719 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.786 3.515 -2.695 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.027 0.769 -0.263 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.938 0.461 0.919 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.752 0.196 -1.493 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.705 0.122 -0.185 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.757 -1.250 0.503 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.384 -1.837 0.292 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.271 -3.065 0.541 0.00 0.00 O+0 HETATM 34 C UNK 0 7.647 0.918 2.543 0.00 0.00 C+0 HETATM 35 O UNK 0 7.366 1.824 3.579 0.00 0.00 O+0 HETATM 36 H UNK 0 6.515 2.814 1.200 0.00 0.00 H+0 HETATM 37 H UNK 0 4.798 2.243 1.546 0.00 0.00 H+0 HETATM 38 H UNK 0 5.641 1.834 0.015 0.00 0.00 H+0 HETATM 39 H UNK 0 6.128 -1.271 2.028 0.00 0.00 H+0 HETATM 40 H UNK 0 3.773 -0.915 1.480 0.00 0.00 H+0 HETATM 41 H UNK 0 4.122 0.568 0.501 0.00 0.00 H+0 HETATM 42 H UNK 0 5.557 -0.913 -0.942 0.00 0.00 H+0 HETATM 43 H UNK 0 5.026 -2.279 0.003 0.00 0.00 H+0 HETATM 44 H UNK 0 3.513 -0.436 -1.918 0.00 0.00 H+0 HETATM 45 H UNK 0 3.908 -3.428 -2.002 0.00 0.00 H+0 HETATM 46 H UNK 0 3.309 -2.246 -3.295 0.00 0.00 H+0 HETATM 47 H UNK 0 4.989 -2.193 -2.700 0.00 0.00 H+0 HETATM 48 H UNK 0 1.672 -1.898 -2.072 0.00 0.00 H+0 HETATM 49 H UNK 0 2.355 -3.319 0.507 0.00 0.00 H+0 HETATM 50 H UNK 0 2.009 -3.911 -1.130 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.205 -3.825 -0.731 0.00 0.00 H+0 HETATM 52 H UNK 0 0.045 -3.030 0.873 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.437 -1.640 -2.476 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.071 -2.733 -2.639 0.00 0.00 H+0 HETATM 55 H UNK 0 0.112 -0.923 -2.888 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.533 1.963 -0.960 0.00 0.00 H+0 HETATM 57 H UNK 0 0.090 1.755 0.688 0.00 0.00 H+0 HETATM 58 H UNK 0 1.898 1.140 -0.514 0.00 0.00 H+0 HETATM 59 H UNK 0 1.004 0.650 -1.954 0.00 0.00 H+0 HETATM 60 H UNK 0 1.366 0.052 1.607 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.004 -1.054 1.508 0.00 0.00 H+0 HETATM 62 H UNK 0 1.572 -1.782 1.565 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.586 0.830 2.421 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.145 -0.285 2.265 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.919 1.479 2.423 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.867 2.825 0.871 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.465 2.617 -0.863 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.306 2.542 1.581 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.057 3.961 0.546 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.398 2.384 -1.474 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.537 4.003 -1.851 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.843 -0.581 1.238 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.997 0.570 0.542 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.848 1.207 1.727 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.674 0.795 -1.632 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.085 0.402 -2.356 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.969 -0.874 -1.358 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.370 -0.118 -1.238 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.530 -1.841 0.013 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.869 -1.147 1.600 0.00 0.00 H+0 HETATM 81 H UNK 0 8.479 1.303 1.934 0.00 0.00 H+0 HETATM 82 H UNK 0 7.948 -0.018 3.019 0.00 0.00 H+0 HETATM 83 H UNK 0 7.340 2.742 3.222 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 34 CONECT 3 2 4 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 8 44 CONECT 7 6 45 46 47 CONECT 8 6 9 17 48 CONECT 9 8 10 49 50 CONECT 10 9 11 51 52 CONECT 11 10 12 13 17 CONECT 12 11 53 54 55 CONECT 13 11 14 32 CONECT 14 13 15 19 CONECT 15 14 16 56 57 CONECT 16 15 17 58 59 CONECT 17 16 18 8 11 CONECT 18 17 60 61 62 CONECT 19 14 20 21 30 CONECT 20 19 63 64 65 CONECT 21 19 22 66 67 CONECT 22 21 23 68 69 CONECT 23 22 24 27 70 CONECT 24 23 25 CONECT 25 24 26 71 CONECT 26 25 CONECT 27 23 28 29 30 CONECT 28 27 72 73 74 CONECT 29 27 75 76 77 CONECT 30 27 31 19 78 CONECT 31 30 32 79 80 CONECT 32 31 33 13 CONECT 33 32 CONECT 34 2 35 81 82 CONECT 35 34 83 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 12 CONECT 54 12 CONECT 55 12 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 16 CONECT 60 18 CONECT 61 18 CONECT 62 18 CONECT 63 20 CONECT 64 20 CONECT 65 20 CONECT 66 21 CONECT 67 21 CONECT 68 22 CONECT 69 22 CONECT 70 23 CONECT 71 25 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 34 CONECT 82 34 CONECT 83 35 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)[H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one)InChI=1S/C31H48O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 3D Structure for NP0018744 ((+)-(5α,24E)-3β-acetoxyl-26-hydroxylanosta-8,24-dien-7-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H48O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.7210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.35526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H48O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WDHSPNBFMNVXFL-UMLVKMKYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|