Showing NP-Card for 16α,26-dihydroxylanosta-8,24-dien-3-one (NP0011980)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:29:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 16α,26-dihydroxylanosta-8,24-dien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 16α,26-dihydroxylanosta-8,24-dien-3-one is found in Ganoderma. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2S,7R,11R,13R,14R,15R)-13-hydroxy-14-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-one (PMID: 23909866) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)Mrv1652307012121573D 81 84 0 0 0 0 999 V2000 8.1436 0.4221 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.3939 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -0.7230 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.8683 1.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7147 -1.3180 0.8753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2417 -0.4403 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 -0.3163 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.6122 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5435 -1.9716 -1.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 -2.1220 -2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.0321 -1.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4113 -0.6568 -0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4446 0.2448 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.6598 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4104 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.1230 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4400 1.0421 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7009 -0.3501 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -1.2914 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.8975 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7770 0.7735 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 2.3258 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4229 2.5595 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6870 1.7989 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 2.3279 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 0.3977 -0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2325 -0.5364 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 0.2510 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.0043 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0379 -1.4629 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6250 -1.8265 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4736 1.7158 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3096 2.6303 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -0.6191 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 1.1488 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 0.6680 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -1.6223 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.6927 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.0061 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -1.5369 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.3204 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.5914 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.6633 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.3557 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.1037 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.0743 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -2.7957 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -1.3299 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.2131 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.8327 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.6060 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2746 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.1512 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 0.7386 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 2.2217 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.8237 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.3580 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.4451 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -0.8641 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3212 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.7087 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.6839 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.0644 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.9519 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 2.8174 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.6385 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 2.3711 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 0.0085 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.8595 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.4061 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 1.0396 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 0.3032 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -0.7846 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 0.1064 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.6945 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.0394 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.1466 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -2.7035 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.6815 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 2.1188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 2.4272 -0.5178 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 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 1 0 0 0 15 20 1 0 0 0 0 20 21 1 1 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 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 18 8 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 1 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 6 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 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 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 M END 3D MOL for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 8.1436 0.4221 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.3939 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -0.7230 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.8683 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.3180 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.4403 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 -0.3163 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.6122 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5435 -1.9716 -1.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 -2.1220 -2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.0321 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.6568 -0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4446 0.2448 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.6598 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4104 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.1230 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.0421 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -0.3501 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -1.2914 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.8975 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7770 0.7735 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 2.3258 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 2.5595 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 1.7989 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 2.3279 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 0.3977 -0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2325 -0.5364 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 0.2510 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.0043 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0379 -1.4629 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -1.8265 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 1.7158 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 2.6303 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -0.6191 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 1.1488 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 0.6680 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -1.6223 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.6927 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.0061 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -1.5369 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.3204 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.5914 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.6633 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.3557 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.1037 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.0743 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -2.7957 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -1.3299 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.2131 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.8327 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.6060 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2746 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.1512 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 0.7386 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 2.2217 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.8237 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.3580 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.4451 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -0.8641 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3212 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.7087 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.6839 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.0644 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.9519 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 2.8174 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.6385 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 2.3711 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 0.0085 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.8595 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.4061 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 1.0396 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 0.3032 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -0.7846 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 0.1064 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.6945 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.0394 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.1466 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -2.7035 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.6815 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 2.1188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 2.4272 -0.5178 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 9 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 2 32 1 0 32 33 1 0 18 8 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 1 7 43 1 0 7 44 1 0 7 45 1 0 8 46 1 6 9 47 1 1 10 48 1 0 11 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 13 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 19 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 0 22 65 1 0 23 66 1 0 23 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 29 74 1 6 30 75 1 0 30 76 1 0 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 M END 3D SDF for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)Mrv1652307012121573D 81 84 0 0 0 0 999 V2000 8.1436 0.4221 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.3939 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -0.7230 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.8683 1.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7147 -1.3180 0.8753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2417 -0.4403 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 -0.3163 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.6122 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5435 -1.9716 -1.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 -2.1220 -2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.0321 -1.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4113 -0.6568 -0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4446 0.2448 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.6598 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4104 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.1230 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4400 1.0421 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7009 -0.3501 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -1.2914 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.8975 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7770 0.7735 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 2.3258 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4229 2.5595 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6870 1.7989 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 2.3279 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 0.3977 -0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2325 -0.5364 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 0.2510 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.0043 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0379 -1.4629 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6250 -1.8265 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4736 1.7158 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3096 2.6303 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -0.6191 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 1.1488 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 0.6680 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -1.6223 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.6927 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.0061 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -1.5369 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.3204 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.5914 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.6633 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.3557 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.1037 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.0743 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -2.7957 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -1.3299 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.2131 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.8327 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.6060 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2746 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.1512 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 0.7386 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 2.2217 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.8237 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.3580 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.4451 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -0.8641 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3212 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.7087 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.6839 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.0644 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.9519 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 2.8174 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.6385 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 2.3711 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 0.0085 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.8595 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.4061 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 1.0396 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 0.3032 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -0.7846 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 0.1064 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.6945 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.0394 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.1466 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -2.7035 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.6815 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 2.1188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 2.4272 -0.5178 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 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 1 0 0 0 15 20 1 0 0 0 0 20 21 1 1 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 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 18 8 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 1 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 6 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 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 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <DATABASE_ID> NP0011980 > <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])(O[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)26-23(32)17-30(7)22-11-12-24-27(3,4)25(33)14-15-28(24,5)21(22)13-16-29(26,30)6/h9,20,23-24,26,31-32H,8,10-18H2,1-7H3/b19-9-/t20-,23-,24+,26+,28-,29-,30+/m1/s1 > <INCHI_KEY> BXYMDRLMMWHQPT-UHTZFNSYSA-N > <FORMULA> C30H48O3 > <MOLECULAR_WEIGHT> 456.711 > <EXACT_MASS> 456.360345406 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 55.03515068998812 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,7R,11R,13R,14R,15R)-13-hydroxy-14-[(2R,5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one > <ALOGPS_LOGP> 5.78 > <JCHEM_LOGP> 5.6806642730000005 > <ALOGPS_LOGS> -5.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.693244000638202 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.643635627434623 > <JCHEM_PKA_STRONGEST_BASIC> -0.48155263227982836 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 137.08960000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,7R,11R,13R,14R,15R)-13-hydroxy-14-[(2R,5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 8.1436 0.4221 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 0.3939 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -0.7230 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.8683 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.3180 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.4403 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 -0.3163 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.6122 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5435 -1.9716 -1.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 -2.1220 -2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.0321 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.6568 -0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4446 0.2448 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.6598 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4104 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.1230 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.0421 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -0.3501 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -1.2914 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 0.8975 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7770 0.7735 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 2.3258 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 2.5595 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 1.7989 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 2.3279 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 0.3977 -0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2325 -0.5364 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 0.2510 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.0043 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0379 -1.4629 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -1.8265 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 1.7158 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 2.6303 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -0.6191 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 1.1488 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 0.6680 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -1.6223 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.6927 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.0061 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -1.5369 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.3204 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.5914 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.6633 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.3557 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.1037 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.0743 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -2.7957 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -1.3299 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.2131 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.8327 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.6060 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2746 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.1512 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 0.7386 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 2.2217 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.8237 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.3580 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.4451 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -0.8641 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3212 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.7087 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.6839 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.0644 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 2.9519 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 2.8174 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.6385 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 2.3711 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 0.0085 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.8595 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.4061 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 1.0396 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5704 0.3032 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 -0.7846 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 0.1064 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.6945 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.0394 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.1466 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -2.7035 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 1.6815 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 2.1188 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 2.4272 -0.5178 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 9 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 2 32 1 0 32 33 1 0 18 8 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 1 7 43 1 0 7 44 1 0 7 45 1 0 8 46 1 6 9 47 1 1 10 48 1 0 11 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 13 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 19 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 0 22 65 1 0 23 66 1 0 23 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 29 74 1 6 30 75 1 0 30 76 1 0 31 77 1 0 31 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 M END PDB for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 8.144 0.422 -0.071 0.00 0.00 C+0 HETATM 2 C UNK 0 6.846 0.394 0.737 0.00 0.00 C+0 HETATM 3 C UNK 0 6.177 -0.723 0.876 0.00 0.00 C+0 HETATM 4 C UNK 0 4.950 -0.868 1.611 0.00 0.00 C+0 HETATM 5 C UNK 0 3.715 -1.318 0.875 0.00 0.00 C+0 HETATM 6 C UNK 0 3.242 -0.440 -0.200 0.00 0.00 C+0 HETATM 7 C UNK 0 4.285 -0.316 -1.254 0.00 0.00 C+0 HETATM 8 C UNK 0 1.871 -0.612 -0.713 0.00 0.00 C+0 HETATM 9 C UNK 0 1.544 -1.972 -1.301 0.00 0.00 C+0 HETATM 10 O UNK 0 1.971 -2.122 -2.618 0.00 0.00 O+0 HETATM 11 C UNK 0 0.022 -2.032 -1.342 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.411 -0.657 -0.912 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.445 0.245 -2.082 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.707 -0.660 -0.188 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.992 0.410 0.542 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.916 1.123 1.230 0.00 0.00 C+0 HETATM 17 C UNK 0 0.440 1.042 0.579 0.00 0.00 C+0 HETATM 18 C UNK 0 0.701 -0.350 0.108 0.00 0.00 C+0 HETATM 19 C UNK 0 0.445 -1.291 1.251 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.424 0.898 0.671 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.777 0.774 2.121 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.547 2.326 0.262 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.423 2.559 -0.946 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.687 1.799 -0.863 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.729 2.328 -1.169 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.649 0.398 -0.402 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.232 -0.536 -1.472 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.493 0.251 0.811 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.217 0.004 -0.230 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.038 -1.463 0.118 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.625 -1.827 -0.307 0.00 0.00 C+0 HETATM 32 C UNK 0 6.474 1.716 1.293 0.00 0.00 C+0 HETATM 33 O UNK 0 6.310 2.630 0.252 0.00 0.00 O+0 HETATM 34 H UNK 0 8.543 -0.619 -0.002 0.00 0.00 H+0 HETATM 35 H UNK 0 8.847 1.149 0.352 0.00 0.00 H+0 HETATM 36 H UNK 0 7.825 0.668 -1.106 0.00 0.00 H+0 HETATM 37 H UNK 0 6.596 -1.622 0.403 0.00 0.00 H+0 HETATM 38 H UNK 0 5.096 -1.693 2.409 0.00 0.00 H+0 HETATM 39 H UNK 0 4.655 -0.006 2.262 0.00 0.00 H+0 HETATM 40 H UNK 0 2.990 -1.537 1.680 0.00 0.00 H+0 HETATM 41 H UNK 0 3.957 -2.320 0.407 0.00 0.00 H+0 HETATM 42 H UNK 0 3.224 0.591 0.300 0.00 0.00 H+0 HETATM 43 H UNK 0 4.842 0.663 -1.252 0.00 0.00 H+0 HETATM 44 H UNK 0 3.871 -0.356 -2.293 0.00 0.00 H+0 HETATM 45 H UNK 0 5.060 -1.104 -1.273 0.00 0.00 H+0 HETATM 46 H UNK 0 1.804 0.074 -1.617 0.00 0.00 H+0 HETATM 47 H UNK 0 1.907 -2.796 -0.652 0.00 0.00 H+0 HETATM 48 H UNK 0 1.869 -1.330 -3.161 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.375 -2.213 -2.343 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.369 -2.833 -0.684 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.513 0.606 -2.202 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.270 -0.275 -3.071 0.00 0.00 H+0 HETATM 53 H UNK 0 0.149 1.151 -2.061 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.890 0.739 2.287 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.130 2.222 1.355 0.00 0.00 H+0 HETATM 56 H UNK 0 0.498 1.824 -0.177 0.00 0.00 H+0 HETATM 57 H UNK 0 1.168 1.358 1.387 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.662 -1.445 1.439 0.00 0.00 H+0 HETATM 59 H UNK 0 0.778 -0.864 2.244 0.00 0.00 H+0 HETATM 60 H UNK 0 0.819 -2.321 1.081 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.281 1.709 2.496 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.866 0.684 2.784 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.418 -0.064 2.376 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.993 2.952 1.090 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.568 2.817 0.037 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.669 3.639 -0.948 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.876 2.371 -1.898 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.959 0.009 -2.105 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.409 -0.860 -2.167 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.685 -1.406 -0.955 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.387 1.040 1.563 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.570 0.303 0.472 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.404 -0.785 1.240 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.746 0.106 -1.256 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.253 -1.694 1.158 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.737 -2.039 -0.519 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.628 -2.147 -1.377 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.324 -2.704 0.278 0.00 0.00 H+0 HETATM 79 H UNK 0 5.512 1.682 1.824 0.00 0.00 H+0 HETATM 80 H UNK 0 7.251 2.119 1.977 0.00 0.00 H+0 HETATM 81 H UNK 0 6.897 2.427 -0.518 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 32 CONECT 3 2 4 37 CONECT 4 3 5 38 39 CONECT 5 4 6 40 41 CONECT 6 5 7 8 42 CONECT 7 6 43 44 45 CONECT 8 6 9 18 46 CONECT 9 8 10 11 47 CONECT 10 9 48 CONECT 11 9 12 49 50 CONECT 12 11 13 14 18 CONECT 13 12 51 52 53 CONECT 14 12 15 31 CONECT 15 14 16 20 CONECT 16 15 17 54 55 CONECT 17 16 18 56 57 CONECT 18 17 19 8 12 CONECT 19 18 58 59 60 CONECT 20 15 21 22 29 CONECT 21 20 61 62 63 CONECT 22 20 23 64 65 CONECT 23 22 24 66 67 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 68 69 70 CONECT 28 26 71 72 73 CONECT 29 26 30 20 74 CONECT 30 29 31 75 76 CONECT 31 30 14 77 78 CONECT 32 2 33 79 80 CONECT 33 32 81 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 13 CONECT 52 13 CONECT 53 13 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 23 CONECT 67 23 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 32 CONECT 81 33 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-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])(O[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one)InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)26-23(32)17-30(7)22-11-12-24-27(3,4)25(33)14-15-28(24,5)21(22)13-16-29(26,30)6/h9,20,23-24,26,31-32H,8,10-18H2,1-7H3/b19-9-/t20-,23-,24+,26+,28-,29-,30+/m1/s1 3D Structure for NP0011980 (16α,26-dihydroxylanosta-8,24-dien-3-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.36035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,7R,11R,13R,14R,15R)-13-hydroxy-14-[(2R,5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,7R,11R,13R,14R,15R)-13-hydroxy-14-[(2R,5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CCC=C(C)CO)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)26-23(32)17-30(7)22-11-12-24-27(3,4)25(33)14-15-28(24,5)21(22)13-16-29(26,30)6/h9,20,23-24,26,31-32H,8,10-18H2,1-7H3/t20-,23-,24+,26+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BXYMDRLMMWHQPT-UHTZFNSYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584836 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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