Showing NP-Card for 5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al (NP0004097)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:35:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al is found in Ganoderma. It was first documented in 2002 (PMID: 11908995). Based on a literature review very few articles have been published on (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)Mrv1652307012117503D 78 81 0 0 0 0 999 V2000 7.5770 -0.8697 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -0.1505 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 0.9893 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 1.5833 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.5287 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.6565 0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8786 -1.2010 0.8235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6233 -0.1690 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9345 -0.6538 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5815 -0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2416 1.5789 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8374 1.3652 -1.7448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1455 1.0035 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1074 2.1954 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.4175 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.3707 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.2728 -1.6513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8678 0.2619 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 0.1834 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8679 1.1716 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1524 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 0.6847 0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4777 -0.3559 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 1.3138 1.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6035 0.3965 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2085 -0.3393 0.8129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5026 -1.7953 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.1490 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.4778 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.3295 1.4618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0758 -0.1076 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.3062 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.3846 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.7907 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -1.9715 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 1.2922 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.0243 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -2.1333 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.4253 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.1490 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.7679 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.6084 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.5653 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.1872 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.7410 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.2057 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.4432 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.6439 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 2.2875 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.5994 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.1428 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.1289 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 2.3553 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.7938 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -1.3544 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.0049 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.3623 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 2.0517 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 1.5541 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.7545 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9594 -0.9721 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -1.8209 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -1.6246 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 1.4847 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 -0.4268 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 2.2336 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 1.6081 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.3183 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 0.9861 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.3358 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -2.2737 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -1.9534 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -0.8940 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -1.3506 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.3481 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.9498 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.9931 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -1.1025 -1.6731 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 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 10 1 0 0 0 0 31 13 1 0 0 0 0 28 15 1 0 0 0 0 26 18 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 1 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 1 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 1 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 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 6 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END 3D MOL for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)RDKit 3D 78 81 0 0 0 0 0 0 0 0999 V2000 7.5770 -0.8697 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -0.1505 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 0.9893 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 1.5833 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.5287 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.6565 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.2010 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -0.1690 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9345 -0.6538 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5815 -0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2416 1.5789 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 1.3652 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.0035 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1074 2.1954 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.4175 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.3707 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.2728 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 0.2619 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 0.1834 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8679 1.1716 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1524 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 0.6847 0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4777 -0.3559 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 1.3138 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 0.3965 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -0.3393 0.8129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5026 -1.7953 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.1490 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.4778 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.3295 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.1076 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.3062 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.3846 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.7907 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -1.9715 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 1.2922 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.0243 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -2.1333 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.4253 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.1490 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.7679 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.6084 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.5653 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.1872 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.7410 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.2057 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.4432 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.6439 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 2.2875 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.5994 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.1428 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.1289 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 2.3553 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.7938 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -1.3544 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.0049 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.3623 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 2.0517 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 1.5541 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.7545 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9594 -0.9721 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -1.8209 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -1.6246 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 1.4847 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 -0.4268 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 2.2336 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 1.6081 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.3183 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 0.9861 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.3358 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -2.2737 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -1.9534 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -0.8940 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -1.3506 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.3481 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.9498 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.9931 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -1.1025 -1.6731 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 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 6 31 10 1 0 31 13 1 0 28 15 1 0 26 18 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 8 42 1 1 9 43 1 0 9 44 1 0 9 45 1 0 10 46 1 1 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 18 57 1 1 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 M END 3D SDF for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)Mrv1652307012117503D 78 81 0 0 0 0 999 V2000 7.5770 -0.8697 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -0.1505 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 0.9893 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 1.5833 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.5287 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.6565 0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8786 -1.2010 0.8235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6233 -0.1690 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9345 -0.6538 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5815 -0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2416 1.5789 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8374 1.3652 -1.7448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1455 1.0035 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1074 2.1954 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.4175 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.3707 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.2728 -1.6513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8678 0.2619 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 0.1834 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8679 1.1716 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1524 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 0.6847 0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4777 -0.3559 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 1.3138 1.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6035 0.3965 2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2085 -0.3393 0.8129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5026 -1.7953 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.1490 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.4778 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.3295 1.4618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0758 -0.1076 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.3062 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.3846 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.7907 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -1.9715 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 1.2922 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.0243 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -2.1333 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.4253 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.1490 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.7679 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.6084 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.5653 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.1872 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.7410 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.2057 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.4432 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.6439 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 2.2875 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.5994 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.1428 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.1289 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 2.3553 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.7938 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -1.3544 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.0049 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.3623 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 2.0517 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 1.5541 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.7545 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9594 -0.9721 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -1.8209 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -1.6246 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 1.4847 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 -0.4268 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 2.2336 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 1.6081 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.3183 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 0.9861 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.3358 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -2.2737 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -1.9534 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -0.8940 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -1.3506 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.3481 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.9498 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.9931 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -1.1025 -1.6731 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 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 10 1 0 0 0 0 31 13 1 0 0 0 0 28 15 1 0 0 0 0 26 18 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 1 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 1 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 1 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 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 6 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > <DATABASE_ID> NP0004097 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C3=C([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 > <INCHI_KEY> RMOSHOXMAZYZOK-AZIDVCJLSA-N > <FORMULA> C30H46O2 > <MOLECULAR_WEIGHT> 438.696 > <EXACT_MASS> 438.349780721 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 53.93043903298924 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal > <ALOGPS_LOGP> 7.39 > <JCHEM_LOGP> 6.3778272110000005 > <ALOGPS_LOGS> -5.83 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.618794118233346 > <JCHEM_PKA_STRONGEST_BASIC> -0.7783530207180197 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 136.45309999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.50e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)RDKit 3D 78 81 0 0 0 0 0 0 0 0999 V2000 7.5770 -0.8697 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -0.1505 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 0.9893 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 1.5833 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.5287 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.6565 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -1.2010 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -0.1690 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9345 -0.6538 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5815 -0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2416 1.5789 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 1.3652 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.0035 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1074 2.1954 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.4175 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.3707 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.2728 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 0.2619 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 0.1834 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8679 1.1716 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1524 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 0.6847 0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4777 -0.3559 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 1.3138 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 0.3965 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -0.3393 0.8129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5026 -1.7953 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.1490 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.4778 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.3295 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.1076 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.3062 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.3846 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.7907 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -1.9715 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 1.2922 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.0243 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -2.1333 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.4253 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.1490 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.7679 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.6084 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.5653 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.1872 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.7410 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.2057 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.4432 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.6439 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 2.2875 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.5994 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.1428 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 3.1289 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 2.3553 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.7938 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -1.3544 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.0049 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.3623 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 2.0517 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 1.5541 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.7545 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9594 -0.9721 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -1.8209 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -1.6246 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 1.4847 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 -0.4268 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 2.2336 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 1.6081 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -0.3183 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 0.9861 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.3358 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -2.2737 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -1.9534 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -0.8940 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -1.3506 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.3481 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.9498 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.9931 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -1.1025 -1.6731 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 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 6 31 10 1 0 31 13 1 0 28 15 1 0 26 18 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 8 42 1 1 9 43 1 0 9 44 1 0 9 45 1 0 10 46 1 1 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 18 57 1 1 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 M END PDB for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)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 7.577 -0.870 -0.806 0.00 0.00 C+0 HETATM 2 C UNK 0 7.258 -0.151 0.437 0.00 0.00 C+0 HETATM 3 C UNK 0 8.112 0.989 0.805 0.00 0.00 C+0 HETATM 4 O UNK 0 7.803 1.583 1.884 0.00 0.00 O+0 HETATM 5 C UNK 0 6.241 -0.529 1.176 0.00 0.00 C+0 HETATM 6 C UNK 0 5.327 -1.657 0.885 0.00 0.00 C+0 HETATM 7 C UNK 0 3.879 -1.201 0.824 0.00 0.00 C+0 HETATM 8 C UNK 0 3.623 -0.169 -0.246 0.00 0.00 C+0 HETATM 9 C UNK 0 3.934 -0.654 -1.627 0.00 0.00 C+0 HETATM 10 C UNK 0 2.365 0.582 -0.085 0.00 0.00 C+0 HETATM 11 C UNK 0 2.242 1.579 -1.216 0.00 0.00 C+0 HETATM 12 C UNK 0 0.837 1.365 -1.745 0.00 0.00 C+0 HETATM 13 C UNK 0 0.146 1.004 -0.484 0.00 0.00 C+0 HETATM 14 C UNK 0 0.107 2.195 0.422 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.187 0.418 -0.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.889 0.371 -1.726 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.232 -0.273 -1.651 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.868 0.262 -0.386 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.355 0.183 -0.372 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.868 1.172 -1.428 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.921 -1.152 -0.714 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.840 0.685 0.963 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.478 -0.356 1.637 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.753 1.314 1.796 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.603 0.397 2.081 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.208 -0.339 0.813 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.503 -1.795 1.001 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.723 -0.149 0.630 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.864 -0.478 1.558 0.00 0.00 C+0 HETATM 30 C UNK 0 0.606 -0.330 1.462 0.00 0.00 C+0 HETATM 31 C UNK 0 1.076 -0.108 0.040 0.00 0.00 C+0 HETATM 32 C UNK 0 0.801 -1.306 -0.762 0.00 0.00 C+0 HETATM 33 H UNK 0 7.120 -0.385 -1.674 0.00 0.00 H+0 HETATM 34 H UNK 0 8.699 -0.791 -0.964 0.00 0.00 H+0 HETATM 35 H UNK 0 7.414 -1.972 -0.749 0.00 0.00 H+0 HETATM 36 H UNK 0 8.941 1.292 0.198 0.00 0.00 H+0 HETATM 37 H UNK 0 6.034 0.024 2.088 0.00 0.00 H+0 HETATM 38 H UNK 0 5.517 -2.133 -0.106 0.00 0.00 H+0 HETATM 39 H UNK 0 5.357 -2.425 1.695 0.00 0.00 H+0 HETATM 40 H UNK 0 3.299 -2.149 0.677 0.00 0.00 H+0 HETATM 41 H UNK 0 3.674 -0.768 1.835 0.00 0.00 H+0 HETATM 42 H UNK 0 4.437 0.608 -0.054 0.00 0.00 H+0 HETATM 43 H UNK 0 3.094 -0.565 -2.337 0.00 0.00 H+0 HETATM 44 H UNK 0 4.796 -0.187 -2.116 0.00 0.00 H+0 HETATM 45 H UNK 0 4.151 -1.741 -1.556 0.00 0.00 H+0 HETATM 46 H UNK 0 2.490 1.206 0.855 0.00 0.00 H+0 HETATM 47 H UNK 0 3.011 1.443 -1.992 0.00 0.00 H+0 HETATM 48 H UNK 0 2.265 2.644 -0.857 0.00 0.00 H+0 HETATM 49 H UNK 0 0.450 2.288 -2.225 0.00 0.00 H+0 HETATM 50 H UNK 0 0.887 0.599 -2.515 0.00 0.00 H+0 HETATM 51 H UNK 0 0.751 2.143 1.305 0.00 0.00 H+0 HETATM 52 H UNK 0 0.348 3.129 -0.164 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.943 2.355 0.780 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.467 0.794 -2.623 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.078 -1.354 -1.637 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.827 -0.005 -2.548 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.606 1.362 -0.368 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.183 2.052 -1.366 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.871 1.554 -1.141 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.844 0.755 -2.434 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.959 -0.972 -1.121 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.076 -1.821 0.159 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.367 -1.625 -1.541 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.629 1.485 0.847 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.390 -0.427 1.258 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.413 2.234 1.290 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.207 1.608 2.756 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.946 -0.318 2.879 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.775 0.986 2.491 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.735 -2.336 0.067 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.556 -2.274 1.391 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.247 -1.953 1.805 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.256 -0.894 2.477 0.00 0.00 H+0 HETATM 74 H UNK 0 1.014 -1.351 1.735 0.00 0.00 H+0 HETATM 75 H UNK 0 1.041 0.348 2.198 0.00 0.00 H+0 HETATM 76 H UNK 0 1.657 -1.950 -1.028 0.00 0.00 H+0 HETATM 77 H UNK 0 0.129 -1.993 -0.166 0.00 0.00 H+0 HETATM 78 H UNK 0 0.155 -1.103 -1.673 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 5 CONECT 3 2 4 36 CONECT 4 3 CONECT 5 2 6 37 CONECT 6 5 7 38 39 CONECT 7 6 8 40 41 CONECT 8 7 9 10 42 CONECT 9 8 43 44 45 CONECT 10 8 11 31 46 CONECT 11 10 12 47 48 CONECT 12 11 13 49 50 CONECT 13 12 14 15 31 CONECT 14 13 51 52 53 CONECT 15 13 16 28 CONECT 16 15 17 54 CONECT 17 16 18 55 56 CONECT 18 17 19 26 57 CONECT 19 18 20 21 22 CONECT 20 19 58 59 60 CONECT 21 19 61 62 63 CONECT 22 19 23 24 64 CONECT 23 22 65 CONECT 24 22 25 66 67 CONECT 25 24 26 68 69 CONECT 26 25 27 28 18 CONECT 27 26 70 71 72 CONECT 28 26 29 15 CONECT 29 28 30 73 CONECT 30 29 31 74 75 CONECT 31 30 32 10 13 CONECT 32 31 76 77 78 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 5 CONECT 38 6 CONECT 39 6 CONECT 40 7 CONECT 41 7 CONECT 42 8 CONECT 43 9 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 MASTER 0 0 0 0 0 0 0 0 78 0 162 0 END SMILES for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C3=C([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al)InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 3D Structure for NP0004097 (5α-lanosta-7,9(11),24-triene-3β-hydroxy-26-al) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H46O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 438.6960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 438.34978 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RMOSHOXMAZYZOK-AZIDVCJLSA-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 | NPA013756 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9223591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11048424 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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