Showing NP-Card for (24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol (NP0013529)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:51:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol is found in Ganoderma, Ganoderma lucidum and Ganoderma sinense . It was first documented in 2015 (PMID: 25457485). Based on a literature review very few articles have been published on (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,9-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)Mrv1652307042106573D 83 86 0 0 0 0 999 V2000 3.8011 -2.1352 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.0580 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2422 0.3237 -1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9952 0.9565 0.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3518 0.4511 0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 1.2425 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.7248 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7115 0.1693 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 0.0735 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.2168 -0.8949 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6536 2.4125 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -1.3599 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -1.4754 1.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2866 -1.1309 1.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5832 -1.3002 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 -2.7460 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -0.5562 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.3844 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.7655 -1.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3450 -0.8270 -1.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3082 -0.5891 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3061 0.8586 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.1870 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7659 1.6013 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -0.7133 -1.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0735 -0.8591 -1.0864 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5845 0.3299 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 0.8873 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 0.8272 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5851 0.2389 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 2.3261 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.2396 0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5711 0.8807 1.8448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4093 -0.0245 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.3480 3.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.0894 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.0281 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.3976 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.2883 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.3504 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.9629 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.0847 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 2.0521 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.5837 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.6037 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 0.5529 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6514 -0.9206 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 0.4734 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 0.5337 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 2.6693 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 2.7445 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 3.2225 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.4381 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.8443 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -2.5340 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.8384 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.1165 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -3.0064 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.3664 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -3.0749 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.0547 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -1.7695 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -1.7782 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.0240 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.5273 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.0664 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.2570 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.7221 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.3751 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 1.7266 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.7440 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -0.2513 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 -1.1383 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.6990 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 -0.1140 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 -0.6141 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 1.0099 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 2.7120 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.8428 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 2.5772 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.8312 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.8652 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.9389 2.7874 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 1 0 0 0 0 4 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 7 9 1 6 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 18 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 21 12 1 0 0 0 0 32 23 1 0 0 0 0 21 15 1 0 0 0 0 34 17 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 2 39 1 6 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 1 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 1 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 M END 3D MOL for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 3.8011 -2.1352 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.0580 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2422 0.3237 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.9565 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.4511 0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 1.2425 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.7248 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7115 0.1693 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 0.0735 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.2168 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6536 2.4125 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -1.3599 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -1.4754 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -1.1309 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -1.3002 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 -2.7460 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -0.5562 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.3844 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.7655 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -0.8270 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 -0.5891 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3061 0.8586 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.1870 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7659 1.6013 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -0.7133 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.8591 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 0.3299 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 0.8873 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 0.8272 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5851 0.2389 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 2.3261 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.2396 0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5711 0.8807 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -0.0245 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.3480 3.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.0894 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.0281 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.3976 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.2883 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.3504 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.9629 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.0847 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 2.0521 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.5837 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.6037 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 0.5529 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6514 -0.9206 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 0.4734 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 0.5337 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 2.6693 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 2.7445 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 3.2225 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.4381 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.8443 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -2.5340 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.8384 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.1165 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -3.0064 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.3664 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -3.0749 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.0547 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -1.7695 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -1.7782 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.0240 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.5273 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.0664 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.2570 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.7221 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.3751 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 1.7266 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.7440 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -0.2513 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 -1.1383 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.6990 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 -0.1140 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 -0.6141 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 1.0099 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 2.7120 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.8428 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 2.5772 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.8312 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.8652 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.9389 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 6 7 10 1 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 18 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 21 12 1 0 32 23 1 0 21 15 1 0 34 17 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 1 6 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 11 52 1 0 12 53 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 16 58 1 0 16 59 1 0 16 60 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 22 67 1 0 24 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 1 33 82 1 0 33 83 1 0 M END 3D SDF for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)Mrv1652307042106573D 83 86 0 0 0 0 999 V2000 3.8011 -2.1352 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.0580 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2422 0.3237 -1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9952 0.9565 0.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3518 0.4511 0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 1.2425 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.7248 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7115 0.1693 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 0.0735 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.2168 -0.8949 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6536 2.4125 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -1.3599 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -1.4754 1.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2866 -1.1309 1.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5832 -1.3002 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 -2.7460 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -0.5562 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.3844 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.7655 -1.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3450 -0.8270 -1.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3082 -0.5891 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3061 0.8586 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.1870 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7659 1.6013 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -0.7133 -1.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0735 -0.8591 -1.0864 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5845 0.3299 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 0.8873 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 0.8272 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5851 0.2389 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 2.3261 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.2396 0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5711 0.8807 1.8448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4093 -0.0245 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.3480 3.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.0894 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.0281 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.3976 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.2883 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.3504 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.9629 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.0847 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 2.0521 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.5837 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.6037 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 0.5529 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6514 -0.9206 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 0.4734 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 0.5337 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 2.6693 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 2.7445 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 3.2225 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.4381 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.8443 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -2.5340 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.8384 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.1165 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -3.0064 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.3664 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -3.0749 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.0547 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -1.7695 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -1.7782 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.0240 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.5273 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.0664 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.2570 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.7221 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.3751 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 1.7266 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.7440 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -0.2513 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 -1.1383 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.6990 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 -0.1140 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 -0.6141 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 1.0099 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 2.7120 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.8428 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 2.5772 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.8312 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.8652 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.9389 2.7874 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 1 0 0 0 0 4 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 7 9 1 6 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 18 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 21 12 1 0 0 0 0 32 23 1 0 0 0 0 21 15 1 0 0 0 0 34 17 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 2 39 1 6 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 1 0 0 0 6 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 1 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 M END > <DATABASE_ID> NP0013529 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19-,22+,24+,27-,28-,29+,30+/m1/s1 > <INCHI_KEY> NAETYGPWGSNZTO-QYAYDWPBSA-N > <FORMULA> C30H48O5 > <MOLECULAR_WEIGHT> 488.709 > <EXACT_MASS> 488.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.868737002403535 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione > <ALOGPS_LOGP> 4.88 > <JCHEM_LOGP> 4.415568088000001 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.579262063881586 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.189670921843057 > <JCHEM_PKA_STRONGEST_BASIC> -3.1028507388909476 > <JCHEM_POLAR_SURFACE_AREA> 94.82999999999998 > <JCHEM_REFRACTIVITY> 138.30689999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.08e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 3.8011 -2.1352 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.0580 -0.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2422 0.3237 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.9565 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.4511 0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 1.2425 1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.7248 -0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7115 0.1693 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 0.0735 -1.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.2168 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6536 2.4125 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -1.3599 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -1.4754 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -1.1309 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -1.3002 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 -2.7460 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -0.5562 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.3844 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.7655 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -0.8270 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 -0.5891 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3061 0.8586 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.1870 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7659 1.6013 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -0.7133 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.8591 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 0.3299 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 0.8873 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 0.8272 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5851 0.2389 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 2.3261 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.2396 0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5711 0.8807 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -0.0245 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.3480 3.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.0894 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -2.0281 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.3976 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.2883 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.3504 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.9629 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.0847 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 2.0521 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.5837 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.6037 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 0.5529 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6514 -0.9206 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 0.4734 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 0.5337 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 2.6693 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 2.7445 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 3.2225 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.4381 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.8443 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -2.5340 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.8384 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.1165 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -3.0064 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.3664 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -3.0749 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.0547 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -1.7695 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -1.7782 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.0240 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.5273 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.0664 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.2570 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 1.7221 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.3751 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 1.7266 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.7440 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -0.2513 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 -1.1383 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.6990 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 -0.1140 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 -0.6141 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 1.0099 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 2.7120 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.8428 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 2.5772 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.8312 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.8652 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.9389 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 6 7 10 1 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 18 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 21 12 1 0 32 23 1 0 21 15 1 0 34 17 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 1 6 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 11 52 1 0 12 53 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 16 58 1 0 16 59 1 0 16 60 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 22 67 1 0 24 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 1 33 82 1 0 33 83 1 0 M END PDB for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)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 3.801 -2.135 -0.756 0.00 0.00 C+0 HETATM 2 C UNK 0 2.756 -1.058 -0.949 0.00 0.00 C+0 HETATM 3 C UNK 0 3.242 0.324 -1.036 0.00 0.00 C+0 HETATM 4 C UNK 0 3.995 0.957 0.044 0.00 0.00 C+0 HETATM 5 C UNK 0 5.352 0.451 0.411 0.00 0.00 C+0 HETATM 6 O UNK 0 5.802 1.242 1.551 0.00 0.00 O+0 HETATM 7 C UNK 0 6.410 0.725 -0.647 0.00 0.00 C+0 HETATM 8 C UNK 0 7.712 0.169 -0.063 0.00 0.00 C+0 HETATM 9 O UNK 0 6.164 0.074 -1.820 0.00 0.00 O+0 HETATM 10 C UNK 0 6.558 2.217 -0.895 0.00 0.00 C+0 HETATM 11 O UNK 0 7.654 2.413 -1.765 0.00 0.00 O+0 HETATM 12 C UNK 0 1.552 -1.360 -0.148 0.00 0.00 C+0 HETATM 13 C UNK 0 1.676 -1.475 1.322 0.00 0.00 C+0 HETATM 14 C UNK 0 0.287 -1.131 1.894 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.583 -1.300 0.685 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.761 -2.746 0.386 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.844 -0.556 0.719 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.471 -0.384 -0.444 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.824 -0.766 -1.720 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.345 -0.827 -1.696 0.00 0.00 C+0 HETATM 21 C UNK 0 0.308 -0.589 -0.370 0.00 0.00 C+0 HETATM 22 C UNK 0 0.306 0.859 -0.072 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.840 0.187 -0.540 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.766 1.601 -1.122 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.620 -0.713 -1.476 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.074 -0.859 -1.086 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.585 0.330 -0.381 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.577 0.887 -0.764 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.860 0.827 0.804 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.585 0.239 2.024 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.901 2.326 0.921 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.490 0.240 0.803 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.571 0.881 1.845 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.409 -0.025 1.948 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.899 -0.348 3.036 0.00 0.00 O+0 HETATM 36 H UNK 0 3.292 -3.089 -1.145 0.00 0.00 H+0 HETATM 37 H UNK 0 4.667 -2.028 -1.386 0.00 0.00 H+0 HETATM 38 H UNK 0 3.978 -2.398 0.309 0.00 0.00 H+0 HETATM 39 H UNK 0 2.402 -1.288 -2.045 0.00 0.00 H+0 HETATM 40 H UNK 0 3.932 0.350 -1.958 0.00 0.00 H+0 HETATM 41 H UNK 0 2.393 0.963 -1.421 0.00 0.00 H+0 HETATM 42 H UNK 0 3.413 1.085 1.001 0.00 0.00 H+0 HETATM 43 H UNK 0 4.172 2.052 -0.249 0.00 0.00 H+0 HETATM 44 H UNK 0 5.336 -0.584 0.703 0.00 0.00 H+0 HETATM 45 H UNK 0 6.146 0.604 2.221 0.00 0.00 H+0 HETATM 46 H UNK 0 8.538 0.553 -0.693 0.00 0.00 H+0 HETATM 47 H UNK 0 7.651 -0.921 -0.132 0.00 0.00 H+0 HETATM 48 H UNK 0 7.761 0.473 0.983 0.00 0.00 H+0 HETATM 49 H UNK 0 6.482 0.534 -2.633 0.00 0.00 H+0 HETATM 50 H UNK 0 5.685 2.669 -1.373 0.00 0.00 H+0 HETATM 51 H UNK 0 6.773 2.744 0.054 0.00 0.00 H+0 HETATM 52 H UNK 0 8.128 3.223 -1.489 0.00 0.00 H+0 HETATM 53 H UNK 0 1.263 -2.438 -0.483 0.00 0.00 H+0 HETATM 54 H UNK 0 2.382 -0.844 1.838 0.00 0.00 H+0 HETATM 55 H UNK 0 1.879 -2.534 1.667 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.006 -1.838 2.681 0.00 0.00 H+0 HETATM 57 H UNK 0 0.295 -0.117 2.323 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.695 -3.006 -0.678 0.00 0.00 H+0 HETATM 59 H UNK 0 0.022 -3.366 0.902 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.724 -3.075 0.849 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.199 -0.055 -2.501 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.198 -1.770 -2.080 0.00 0.00 H+0 HETATM 63 H UNK 0 0.055 -1.778 -2.156 0.00 0.00 H+0 HETATM 64 H UNK 0 0.050 -0.024 -2.387 0.00 0.00 H+0 HETATM 65 H UNK 0 0.169 1.527 -0.950 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.639 1.066 0.535 0.00 0.00 H+0 HETATM 67 H UNK 0 1.106 1.257 0.544 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.922 1.722 -1.819 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.680 2.375 -0.359 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.691 1.727 -1.717 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.194 -1.744 -1.520 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.579 -0.251 -2.507 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.692 -1.138 -1.964 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.104 -1.699 -0.330 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.599 -0.114 1.758 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.033 -0.614 2.456 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.670 1.010 2.827 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.091 2.712 1.550 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.012 2.843 -0.056 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.853 2.577 1.475 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.598 -0.831 1.147 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.209 1.865 1.554 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.151 0.939 2.787 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 12 39 CONECT 3 2 4 40 41 CONECT 4 3 5 42 43 CONECT 5 4 6 7 44 CONECT 6 5 45 CONECT 7 5 8 9 10 CONECT 8 7 46 47 48 CONECT 9 7 49 CONECT 10 7 11 50 51 CONECT 11 10 52 CONECT 12 2 13 21 53 CONECT 13 12 14 54 55 CONECT 14 13 15 56 57 CONECT 15 14 16 17 21 CONECT 16 15 58 59 60 CONECT 17 15 18 34 CONECT 18 17 19 23 CONECT 19 18 20 61 62 CONECT 20 19 21 63 64 CONECT 21 20 22 12 15 CONECT 22 21 65 66 67 CONECT 23 18 24 25 32 CONECT 24 23 68 69 70 CONECT 25 23 26 71 72 CONECT 26 25 27 73 74 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 32 CONECT 30 29 75 76 77 CONECT 31 29 78 79 80 CONECT 32 29 33 23 81 CONECT 33 32 34 82 83 CONECT 34 33 35 17 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 6 CONECT 46 8 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 16 CONECT 59 16 CONECT 60 16 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 20 CONECT 65 22 CONECT 66 22 CONECT 67 22 CONECT 68 24 CONECT 69 24 CONECT 70 24 CONECT 71 25 CONECT 72 25 CONECT 73 26 CONECT 74 26 CONECT 75 30 CONECT 76 30 CONECT 77 30 CONECT 78 31 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 33 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] INCHI for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol)InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19-,22+,24+,27-,28-,29+,30+/m1/s1 3D Structure for NP0013529 ((24S,25R)-24,25-dihydroxy-3,7-dioxo-5α-lanost-8-en-26-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC[C@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19-,22+,24+,27-,28-,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NAETYGPWGSNZTO-QYAYDWPBSA-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 | NPA006199 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442005 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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