Showing NP-Card for 3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester (NP0011514)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:10:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011514 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester is found in Ganoderma tropicum. It was first documented in 2013 (PMID: 23421432). Based on a literature review very few articles have been published on methyl (6R)-6-[(2S,5S,7R,11R,12R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)Mrv1652307012121543D 82 85 0 0 0 0 999 V2000 8.6071 0.5301 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 0.5267 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 1.0832 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 1.6216 3.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.0363 0.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1431 1.7720 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.3977 0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3542 -0.6612 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.8464 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.3382 -1.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7079 -0.3046 -2.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5522 -1.1585 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -1.0599 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.3327 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.6040 -1.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5232 -2.9213 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -1.2676 -1.2466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0354 -1.0432 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9178 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.3691 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.2894 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 2.4149 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.9805 -1.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5954 -0.3919 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0102 -0.4608 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.8544 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9145 1.7817 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.6194 -0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5423 1.1510 -0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1093 1.1425 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0130 2.3876 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.0424 1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5029 0.4177 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -1.1931 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.2952 0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3157 -1.2348 1.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3244 -1.8181 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -3.0208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 1.0121 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 1.1129 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8364 -0.5086 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 1.5549 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 1.0528 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 2.5664 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 2.2981 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -0.8185 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9861 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.0222 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.9784 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.5077 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.8293 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.9962 -4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.2199 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -3.0603 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -3.4346 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -3.8712 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -0.4035 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -2.0358 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.6552 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 1.7126 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1981 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.1301 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.7250 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.5501 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 1.4237 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.8027 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 1.9357 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.4528 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 2.7048 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.1748 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 1.8869 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 0.9405 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 2.8586 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 0.1006 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 1.5369 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.0757 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 -0.8832 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -1.8912 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -1.6978 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -0.8963 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.6931 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.0022 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 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 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 20 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 6 0 0 0 16 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 6 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 6 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 M END 3D MOL for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 8.6071 0.5301 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 0.5267 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 1.0832 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 1.6216 3.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.0363 0.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1431 1.7720 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.3977 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.6612 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.8464 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.3382 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -0.3046 -2.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5522 -1.1585 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -1.0599 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.3327 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.6040 -1.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5232 -2.9213 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -1.2676 -1.2466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0354 -1.0432 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9178 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.3691 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.2894 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 2.4149 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.9805 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3919 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0102 -0.4608 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.8544 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9145 1.7817 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.6194 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 1.1510 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 1.1425 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0130 2.3876 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.0424 1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5029 0.4177 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -1.1931 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.2952 0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3157 -1.2348 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -1.8181 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -3.0208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 1.0121 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 1.1129 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8364 -0.5086 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 1.5549 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 1.0528 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 2.5664 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 2.2981 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -0.8185 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9861 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.0222 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.9784 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.5077 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.8293 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.9962 -4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.2199 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -3.0603 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -3.4346 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -3.8712 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -0.4035 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -2.0358 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.6552 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 1.7126 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1981 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.1301 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.7250 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.5501 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 1.4237 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.8027 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 1.9357 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.4528 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 2.7048 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.1748 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 1.8869 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 0.9405 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 2.8586 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 0.1006 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 1.5369 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.0757 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 -0.8832 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -1.8912 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -1.6978 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -0.8963 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.6931 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.0022 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 1 20 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 15 55 1 6 16 56 1 0 18 57 1 0 18 58 1 0 18 59 1 0 23 60 1 0 23 61 1 0 25 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 30 72 1 6 31 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 35 80 1 6 36 81 1 0 36 82 1 0 M END 3D SDF for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)Mrv1652307012121543D 82 85 0 0 0 0 999 V2000 8.6071 0.5301 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 0.5267 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 1.0832 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 1.6216 3.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.0363 0.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1431 1.7720 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.3977 0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3542 -0.6612 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.8464 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.3382 -1.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7079 -0.3046 -2.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5522 -1.1585 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -1.0599 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.3327 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.6040 -1.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5232 -2.9213 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -1.2676 -1.2466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0354 -1.0432 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9178 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.3691 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.2894 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 2.4149 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.9805 -1.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5954 -0.3919 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0102 -0.4608 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.8544 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9145 1.7817 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.6194 -0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5423 1.1510 -0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1093 1.1425 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0130 2.3876 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.0424 1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5029 0.4177 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -1.1931 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.2952 0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3157 -1.2348 1.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3244 -1.8181 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -3.0208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 1.0121 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 1.1129 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8364 -0.5086 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 1.5549 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 1.0528 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 2.5664 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 2.2981 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -0.8185 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9861 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.0222 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.9784 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.5077 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.8293 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.9962 -4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.2199 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -3.0603 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -3.4346 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -3.8712 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -0.4035 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -2.0358 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.6552 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 1.7126 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1981 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.1301 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.7250 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.5501 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 1.4237 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.8027 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 1.9357 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.4528 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 2.7048 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.1748 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 1.8869 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 0.9405 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 2.8586 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 0.1006 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 1.5369 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.0757 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 -0.8832 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -1.8912 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -1.6978 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -0.8963 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.6931 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.0022 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 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 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 20 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 13 1 0 0 0 0 35 26 1 0 0 0 0 24 17 1 0 0 0 0 37 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 6 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 6 0 0 0 16 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 6 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 6 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 M END > <DATABASE_ID> NP0011514 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C(C(=O)C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-24,35-36H,9-12,14-15H2,1-8H3/t16-,17+,22+,23+,24-,29+,30-,31+/m1/s1 > <INCHI_KEY> BWNCYMXQUKSKSJ-GTRNXXKXSA-N > <FORMULA> C31H44O7 > <MOLECULAR_WEIGHT> 528.686 > <EXACT_MASS> 528.308703757 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 58.632035179915114 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S,6R)-6-[(2S,5S,7R,11R,12R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate > <ALOGPS_LOGP> 3.72 > <JCHEM_LOGP> 3.199603939000001 > <ALOGPS_LOGS> -5.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.751635282343162 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.21693702563875 > <JCHEM_PKA_STRONGEST_BASIC> -0.7785753405492656 > <JCHEM_POLAR_SURFACE_AREA> 117.97000000000003 > <JCHEM_REFRACTIVITY> 144.39440000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.20e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S,6R)-6-[(2S,5S,7R,11R,12R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 8.6071 0.5301 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 0.5267 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 1.0832 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 1.6216 3.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.0363 0.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1431 1.7720 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.3977 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.6612 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.8464 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.3382 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -0.3046 -2.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5522 -1.1585 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -1.0599 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.3327 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.6040 -1.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5232 -2.9213 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -1.2676 -1.2466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0354 -1.0432 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9178 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.3691 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.2894 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 2.4149 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 0.9805 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.3919 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0102 -0.4608 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.8544 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9145 1.7817 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.6194 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 1.1510 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 1.1425 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0130 2.3876 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.0424 1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5029 0.4177 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -1.1931 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.2952 0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3157 -1.2348 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -1.8181 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -3.0208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 1.0121 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 1.1129 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8364 -0.5086 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 1.5549 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 1.0528 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 2.5664 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 2.2981 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -0.8185 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9861 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.0222 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.9784 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.5077 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.8293 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.9962 -4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.2199 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -3.0603 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -3.4346 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -3.8712 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -0.4035 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -2.0358 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.6552 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 1.7126 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1981 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.1301 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.7250 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.5501 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 1.4237 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.8027 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 1.9357 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.4528 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 2.7048 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.1748 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 1.8869 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 0.9405 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 2.8586 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 0.1006 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 1.5369 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -0.0757 3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 -0.8832 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 -1.8912 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -1.6978 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -0.8963 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.6931 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.0022 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 1 20 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 13 1 0 35 26 1 0 24 17 1 0 37 19 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 15 55 1 6 16 56 1 0 18 57 1 0 18 58 1 0 18 59 1 0 23 60 1 0 23 61 1 0 25 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 30 72 1 6 31 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 35 80 1 6 36 81 1 0 36 82 1 0 M END PDB for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)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 8.607 0.530 2.905 0.00 0.00 C+0 HETATM 2 O UNK 0 7.657 0.527 1.853 0.00 0.00 O+0 HETATM 3 C UNK 0 6.400 1.083 1.983 0.00 0.00 C+0 HETATM 4 O UNK 0 6.037 1.622 3.048 0.00 0.00 O+0 HETATM 5 C UNK 0 5.466 1.036 0.828 0.00 0.00 C+0 HETATM 6 C UNK 0 6.143 1.772 -0.332 0.00 0.00 C+0 HETATM 7 C UNK 0 5.268 -0.398 0.471 0.00 0.00 C+0 HETATM 8 C UNK 0 4.354 -0.661 -0.648 0.00 0.00 C+0 HETATM 9 O UNK 0 4.158 -1.846 -0.957 0.00 0.00 O+0 HETATM 10 C UNK 0 3.634 0.338 -1.455 0.00 0.00 C+0 HETATM 11 C UNK 0 2.708 -0.305 -2.480 0.00 0.00 C+0 HETATM 12 C UNK 0 3.552 -1.159 -3.381 0.00 0.00 C+0 HETATM 13 C UNK 0 1.596 -1.060 -1.875 0.00 0.00 C+0 HETATM 14 C UNK 0 1.238 -2.333 -1.984 0.00 0.00 C+0 HETATM 15 C UNK 0 0.005 -2.604 -1.145 0.00 0.00 C+0 HETATM 16 O UNK 0 0.523 -2.921 0.108 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.620 -1.268 -1.247 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.035 -1.043 -2.681 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.676 -0.918 -0.330 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.075 0.369 -0.382 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.180 1.289 -1.107 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.599 2.415 -1.501 0.00 0.00 O+0 HETATM 23 C UNK 0 0.237 0.981 -1.422 0.00 0.00 C+0 HETATM 24 C UNK 0 0.595 -0.392 -0.954 0.00 0.00 C+0 HETATM 25 C UNK 0 1.010 -0.461 0.473 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.326 0.854 0.242 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.914 1.782 1.364 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.094 1.619 -0.828 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.542 1.151 -0.916 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.109 1.143 0.463 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.013 2.388 1.036 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.470 0.042 1.280 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.503 0.418 2.717 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.366 -1.193 1.099 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.151 -0.295 0.698 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.316 -1.235 1.548 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.324 -1.818 0.611 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.024 -3.021 0.589 0.00 0.00 O+0 HETATM 39 H UNK 0 9.513 1.012 2.539 0.00 0.00 H+0 HETATM 40 H UNK 0 8.251 1.113 3.773 0.00 0.00 H+0 HETATM 41 H UNK 0 8.836 -0.509 3.188 0.00 0.00 H+0 HETATM 42 H UNK 0 4.544 1.555 1.111 0.00 0.00 H+0 HETATM 43 H UNK 0 6.494 1.053 -1.089 0.00 0.00 H+0 HETATM 44 H UNK 0 5.501 2.566 -0.756 0.00 0.00 H+0 HETATM 45 H UNK 0 7.062 2.298 0.052 0.00 0.00 H+0 HETATM 46 H UNK 0 6.281 -0.819 0.223 0.00 0.00 H+0 HETATM 47 H UNK 0 4.943 -0.986 1.359 0.00 0.00 H+0 HETATM 48 H UNK 0 3.119 1.022 -0.783 0.00 0.00 H+0 HETATM 49 H UNK 0 4.335 0.978 -2.071 0.00 0.00 H+0 HETATM 50 H UNK 0 2.291 0.508 -3.118 0.00 0.00 H+0 HETATM 51 H UNK 0 4.631 -0.829 -3.297 0.00 0.00 H+0 HETATM 52 H UNK 0 3.273 -0.996 -4.449 0.00 0.00 H+0 HETATM 53 H UNK 0 3.483 -2.220 -3.149 0.00 0.00 H+0 HETATM 54 H UNK 0 1.749 -3.060 -2.582 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.585 -3.435 -1.563 0.00 0.00 H+0 HETATM 56 H UNK 0 0.791 -3.871 0.078 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.926 -0.404 -2.734 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.321 -2.036 -3.122 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.206 -0.655 -3.308 0.00 0.00 H+0 HETATM 60 H UNK 0 0.834 1.713 -0.803 0.00 0.00 H+0 HETATM 61 H UNK 0 0.490 1.198 -2.473 0.00 0.00 H+0 HETATM 62 H UNK 0 1.864 -1.130 0.693 0.00 0.00 H+0 HETATM 63 H UNK 0 0.141 -0.725 1.148 0.00 0.00 H+0 HETATM 64 H UNK 0 1.325 0.550 0.867 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.183 1.424 2.358 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.304 2.803 1.131 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.794 1.936 1.400 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.683 1.453 -1.844 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.131 2.705 -0.601 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.631 0.175 -1.431 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.058 1.887 -1.565 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.215 0.941 0.348 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.865 2.859 1.145 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.508 0.101 3.131 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.521 1.537 2.864 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.763 -0.076 3.358 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.396 -0.883 0.769 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.944 -1.891 0.356 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.533 -1.698 2.087 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.372 -0.896 -0.239 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.745 -0.693 2.325 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.914 -2.002 2.062 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 42 CONECT 6 5 43 44 45 CONECT 7 5 8 46 47 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 48 49 CONECT 11 10 12 13 50 CONECT 12 11 51 52 53 CONECT 13 11 14 24 CONECT 14 13 15 54 CONECT 15 14 16 17 55 CONECT 16 15 56 CONECT 17 15 18 19 24 CONECT 18 17 57 58 59 CONECT 19 17 20 37 CONECT 20 19 21 26 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 60 61 CONECT 24 23 25 13 17 CONECT 25 24 62 63 64 CONECT 26 20 27 28 35 CONECT 27 26 65 66 67 CONECT 28 26 29 68 69 CONECT 29 28 30 70 71 CONECT 30 29 31 32 72 CONECT 31 30 73 CONECT 32 30 33 34 35 CONECT 33 32 74 75 76 CONECT 34 32 77 78 79 CONECT 35 32 36 26 80 CONECT 36 35 37 81 82 CONECT 37 36 38 19 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 18 CONECT 58 18 CONECT 59 18 CONECT 60 23 CONECT 61 23 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 27 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 33 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 34 CONECT 79 34 CONECT 80 35 CONECT 81 36 CONECT 82 36 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END 3D PDB for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)SMILES for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)[H]O[C@]1([H])C([H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C(C(=O)C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] INCHI for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-24,35-36H,9-12,14-15H2,1-8H3/t16-,17+,22+,23+,24-,29+,30-,31+/m1/s1 Structure for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester)3D Structure for NP0011514 (3β,15β-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H44O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 528.6860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 528.30870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2S,6R)-6-[(2S,5S,7R,11R,12R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2S,6R)-6-[(2S,5S,7R,11R,12R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-14-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C(C)CC(=O)C[C@@H](C)C1=C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h13,16-17,22-24,35-36H,9-12,14-15H2,1-8H3/t16-,17?,22+,23+,24-,29+,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BWNCYMXQUKSKSJ-GTRNXXKXSA-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 | NPA019126 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441514 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71665667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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