Showing NP-Card for 3-oxo-20(29)-lupen-2alpha-ol (NP0041114)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:06:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-oxo-20(29)-lupen-2alpha-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-oxo-20(29)-lupen-2alpha-ol is found in Fagus hayatae. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 2alpha-Hydroxylupa-20(29)-ene-3-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)Mrv1652306212101063D 80 84 0 0 0 0 999 V2000 3.7982 1.9824 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 2.9186 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 4.3808 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.6355 2.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1970 2.7395 4.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5122 1.5700 4.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3688 1.1588 4.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8111 2.1420 4.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.2813 4.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -0.7095 3.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5155 -0.4890 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6161 -1.5618 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.9680 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6753 1.2100 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3461 0.9661 -0.9854 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0153 -0.4256 -0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9091 -0.8070 -2.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0588 0.2021 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.7924 -3.4482 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6482 -1.3812 -4.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6567 -1.4257 -5.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.7773 -4.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -3.6728 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.9741 -3.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2204 -4.4995 -2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -2.4520 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.2932 -1.9767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1579 -2.4552 -0.6464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2696 -2.1032 0.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6637 -0.6733 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8388 0.3157 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 1.2646 2.6797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6465 2.2541 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 0.9209 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 4.5368 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 4.8482 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 4.9000 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 3.4065 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.6942 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.6974 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.7494 5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.8564 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.9804 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0244 5.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.1901 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.9729 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.3810 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.7670 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -0.1657 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -1.5374 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -2.5767 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.4463 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.6947 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 2.2490 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.5814 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.7644 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.0879 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -1.1369 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 1.2066 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.0929 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.3274 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -1.3431 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.2304 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7582 -5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.2173 -6.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -4.9392 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -4.7315 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -5.0239 -3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -2.4913 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 -3.0598 -4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.4309 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.8748 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -1.8656 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.4942 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.8564 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.2455 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.1775 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.3647 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 0.1690 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.5043 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 17 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 29 30 1 0 0 0 0 22 23 2 0 0 0 0 16 30 1 0 0 0 0 24 25 1 1 0 0 0 11 12 1 6 0 0 0 24 26 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 0 0 0 0 32 7 1 0 0 0 0 30 31 1 1 0 0 0 30 11 1 0 0 0 0 13 14 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 17 18 1 6 0 0 0 7 8 1 6 0 0 0 13 32 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 27 17 1 0 0 0 0 2 3 1 0 0 0 0 13 53 1 1 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 27 72 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 6 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 21 65 1 0 0 0 0 32 80 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END 3D MOL for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 3.7982 1.9824 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 2.9186 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 4.3808 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.6355 2.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1970 2.7395 4.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.5700 4.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 1.1588 4.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8111 2.1420 4.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.2813 4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -0.7095 3.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -0.4890 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6161 -1.5618 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.9680 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6753 1.2100 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.9661 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -0.4256 -0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9091 -0.8070 -2.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0588 0.2021 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.7924 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.3812 -4.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6567 -1.4257 -5.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.7773 -4.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -3.6728 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.9741 -3.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2204 -4.4995 -2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -2.4520 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.2932 -1.9767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1579 -2.4552 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 -2.1032 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6733 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8388 0.3157 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 1.2646 2.6797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6465 2.2541 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 0.9209 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 4.5368 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 4.8482 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 4.9000 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 3.4065 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.6942 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.6974 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.7494 5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.8564 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.9804 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0244 5.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.1901 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.9729 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.3810 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.7670 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -0.1657 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -1.5374 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -2.5767 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.4463 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.6947 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 2.2490 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.5814 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.7644 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.0879 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -1.1369 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 1.2066 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.0929 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.3274 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -1.3431 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.2304 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7582 -5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.2173 -6.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -4.9392 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -4.7315 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -5.0239 -3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -2.4913 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 -3.0598 -4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.4309 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.8748 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -1.8656 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.4942 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.8564 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.2455 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.1775 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.3647 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 0.1690 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.5043 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 9 7 1 0 17 16 1 0 27 28 1 0 28 29 1 0 27 24 1 0 17 19 1 0 19 20 1 0 20 22 1 0 22 24 1 0 29 30 1 0 22 23 2 0 16 30 1 0 24 25 1 1 11 12 1 6 24 26 1 0 16 15 1 0 20 21 1 0 32 7 1 0 30 31 1 1 30 11 1 0 13 14 1 0 13 11 1 0 14 15 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 17 18 1 6 7 8 1 6 13 32 1 0 4 2 1 0 11 10 1 0 2 1 2 3 27 17 1 0 2 3 1 0 13 53 1 1 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 18 59 1 0 18 60 1 0 18 61 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 12 50 1 0 12 51 1 0 12 52 1 0 31 77 1 0 31 78 1 0 31 79 1 0 27 72 1 1 19 62 1 0 19 63 1 0 20 64 1 6 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 21 65 1 0 32 80 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 8 43 1 0 8 44 1 0 8 45 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END 3D SDF for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)Mrv1652306212101063D 80 84 0 0 0 0 999 V2000 3.7982 1.9824 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 2.9186 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 4.3808 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.6355 2.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1970 2.7395 4.2591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5122 1.5700 4.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3688 1.1588 4.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8111 2.1420 4.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.2813 4.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -0.7095 3.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5155 -0.4890 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6161 -1.5618 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.9680 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6753 1.2100 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3461 0.9661 -0.9854 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0153 -0.4256 -0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9091 -0.8070 -2.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0588 0.2021 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.7924 -3.4482 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6482 -1.3812 -4.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6567 -1.4257 -5.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.7773 -4.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -3.6728 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.9741 -3.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2204 -4.4995 -2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -2.4520 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.2932 -1.9767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1579 -2.4552 -0.6464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2696 -2.1032 0.5511 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6637 -0.6733 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8388 0.3157 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 1.2646 2.6797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6465 2.2541 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 0.9209 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 4.5368 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 4.8482 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 4.9000 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 3.4065 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.6942 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.6974 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.7494 5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.8564 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.9804 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0244 5.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.1901 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.9729 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.3810 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.7670 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -0.1657 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -1.5374 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -2.5767 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.4463 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.6947 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 2.2490 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.5814 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.7644 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.0879 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -1.1369 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 1.2066 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.0929 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.3274 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -1.3431 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.2304 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7582 -5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.2173 -6.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -4.9392 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -4.7315 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -5.0239 -3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -2.4913 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 -3.0598 -4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.4309 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.8748 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -1.8656 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.4942 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.8564 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.2455 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.1775 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.3647 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 0.1690 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.5043 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 17 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 29 30 1 0 0 0 0 22 23 2 0 0 0 0 16 30 1 0 0 0 0 24 25 1 1 0 0 0 11 12 1 6 0 0 0 24 26 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 0 0 0 0 32 7 1 0 0 0 0 30 31 1 1 0 0 0 30 11 1 0 0 0 0 13 14 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 17 18 1 6 0 0 0 7 8 1 6 0 0 0 13 32 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 27 17 1 0 0 0 0 2 3 1 0 0 0 0 13 53 1 1 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 27 72 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 6 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 21 65 1 0 0 0 0 32 80 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END > <DATABASE_ID> NP0041114 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-24,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29+,30+/m0/s1 > <INCHI_KEY> GMEHQQHIJLUFQD-MAAQOWKMSA-N > <FORMULA> C30H48O2 > <MOLECULAR_WEIGHT> 440.712 > <EXACT_MASS> 440.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 53.88818267685066 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,16R,19R)-16-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one > <ALOGPS_LOGP> 5.39 > <JCHEM_LOGP> 7.140508266000001 > <ALOGPS_LOGS> -6.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.375253328709846 > <JCHEM_PKA_STRONGEST_BASIC> -3.509464194022314 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 131.57819999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.82e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,16R,19R)-16-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 3.7982 1.9824 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 2.9186 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 4.3808 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.6355 2.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1970 2.7395 4.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.5700 4.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 1.1588 4.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8111 2.1420 4.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -0.2813 4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -0.7095 3.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -0.4890 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6161 -1.5618 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.9680 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6753 1.2100 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.9661 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -0.4256 -0.9092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9091 -0.8070 -2.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0588 0.2021 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.7924 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.3812 -4.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6567 -1.4257 -5.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.7773 -4.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -3.6728 -5.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 -2.9741 -3.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2204 -4.4995 -2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -2.4520 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -2.2932 -1.9767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1579 -2.4552 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 -2.1032 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6733 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8388 0.3157 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 1.2646 2.6797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6465 2.2541 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 0.9209 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 4.5368 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 4.8482 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 4.9000 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 3.4065 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.6942 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.6974 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.7494 5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.8564 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.9804 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0244 5.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.1901 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.9729 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.3810 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.7670 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -0.1657 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -1.5374 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -2.5767 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.4463 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.6947 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 2.2490 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.5814 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.7644 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.0879 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -1.1369 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 1.2066 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.0929 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.3274 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -1.3431 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.2304 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7582 -5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.2173 -6.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -4.9392 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -4.7315 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -5.0239 -3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -2.4913 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 -3.0598 -4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.4309 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.8748 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -1.8656 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -3.4942 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.8564 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.2455 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.1775 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 1.3647 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 0.1690 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.5043 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 9 7 1 0 17 16 1 0 27 28 1 0 28 29 1 0 27 24 1 0 17 19 1 0 19 20 1 0 20 22 1 0 22 24 1 0 29 30 1 0 22 23 2 0 16 30 1 0 24 25 1 1 11 12 1 6 24 26 1 0 16 15 1 0 20 21 1 0 32 7 1 0 30 31 1 1 30 11 1 0 13 14 1 0 13 11 1 0 14 15 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 17 18 1 6 7 8 1 6 13 32 1 0 4 2 1 0 11 10 1 0 2 1 2 3 27 17 1 0 2 3 1 0 13 53 1 1 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 18 59 1 0 18 60 1 0 18 61 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 12 50 1 0 12 51 1 0 12 52 1 0 31 77 1 0 31 78 1 0 31 79 1 0 27 72 1 1 19 62 1 0 19 63 1 0 20 64 1 6 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 21 65 1 0 32 80 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 8 43 1 0 8 44 1 0 8 45 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END PDB for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.798 1.982 1.335 0.00 0.00 C+0 HETATM 2 C UNK 0 3.000 2.919 1.875 0.00 0.00 C+0 HETATM 3 C UNK 0 3.278 4.381 1.633 0.00 0.00 C+0 HETATM 4 C UNK 0 1.796 2.636 2.761 0.00 0.00 C+0 HETATM 5 C UNK 0 2.197 2.740 4.259 0.00 0.00 C+0 HETATM 6 C UNK 0 1.512 1.570 4.987 0.00 0.00 C+0 HETATM 7 C UNK 0 0.369 1.159 4.052 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.811 2.142 4.266 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.123 -0.281 4.244 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.075 -0.710 3.109 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.516 -0.489 1.657 0.00 0.00 C+0 HETATM 12 C UNK 0 0.616 -1.562 1.490 0.00 0.00 C+0 HETATM 13 C UNK 0 0.096 0.968 1.527 0.00 0.00 C+0 HETATM 14 C UNK 0 0.675 1.210 0.129 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.346 0.966 -0.985 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.015 -0.426 -0.909 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.909 -0.807 -2.177 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.059 0.202 -2.403 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.004 -0.792 -3.448 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.648 -1.381 -4.698 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.657 -1.426 -5.725 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.205 -2.777 -4.441 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.996 -3.673 -5.266 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.095 -2.974 -3.204 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.220 -4.500 -2.959 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.501 -2.452 -3.528 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.395 -2.293 -1.977 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.158 -2.455 -0.646 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.270 -2.103 0.551 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.664 -0.673 0.514 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.839 0.316 0.780 0.00 0.00 C+0 HETATM 32 C UNK 0 1.082 1.265 2.680 0.00 0.00 C+0 HETATM 33 H UNK 0 4.646 2.254 0.712 0.00 0.00 H+0 HETATM 34 H UNK 0 3.648 0.921 1.494 0.00 0.00 H+0 HETATM 35 H UNK 0 4.165 4.537 1.011 0.00 0.00 H+0 HETATM 36 H UNK 0 2.429 4.848 1.123 0.00 0.00 H+0 HETATM 37 H UNK 0 3.443 4.900 2.583 0.00 0.00 H+0 HETATM 38 H UNK 0 1.045 3.406 2.539 0.00 0.00 H+0 HETATM 39 H UNK 0 3.280 2.694 4.421 0.00 0.00 H+0 HETATM 40 H UNK 0 1.852 3.697 4.666 0.00 0.00 H+0 HETATM 41 H UNK 0 2.231 0.749 5.106 0.00 0.00 H+0 HETATM 42 H UNK 0 1.174 1.856 5.988 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.635 1.980 3.566 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.222 2.024 5.276 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.513 3.190 4.167 0.00 0.00 H+0 HETATM 46 H UNK 0 0.726 -0.973 4.293 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.642 -0.381 5.206 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.328 -1.767 3.255 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.010 -0.166 3.255 0.00 0.00 H+0 HETATM 50 H UNK 0 1.102 -1.537 0.514 0.00 0.00 H+0 HETATM 51 H UNK 0 0.238 -2.577 1.645 0.00 0.00 H+0 HETATM 52 H UNK 0 1.417 -1.446 2.224 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.716 1.695 1.632 0.00 0.00 H+0 HETATM 54 H UNK 0 1.011 2.249 0.040 0.00 0.00 H+0 HETATM 55 H UNK 0 1.556 0.581 -0.041 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.093 1.764 -0.949 0.00 0.00 H+0 HETATM 57 H UNK 0 0.182 1.088 -1.936 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.183 -1.137 -0.983 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.806 1.207 -2.057 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.987 -0.093 -1.911 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.310 0.327 -3.459 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.075 -1.343 -3.245 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.688 0.230 -3.687 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.462 -0.758 -5.077 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.863 -2.217 -6.264 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.254 -4.939 -2.688 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.938 -4.731 -2.166 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.571 -5.024 -3.856 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.159 -2.491 -2.655 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.967 -3.060 -4.314 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.499 -1.431 -3.912 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.466 -2.875 -1.846 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.078 -1.866 -0.634 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.471 -3.494 -0.506 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.477 -2.856 0.574 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.851 -2.245 1.470 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.671 0.178 0.093 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.547 1.365 0.704 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.286 0.169 1.766 0.00 0.00 H+0 HETATM 80 H UNK 0 1.871 0.504 2.653 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 4 1 3 CONECT 3 2 35 36 37 CONECT 4 5 32 2 38 CONECT 5 6 4 39 40 CONECT 6 7 5 41 42 CONECT 7 9 32 6 8 CONECT 8 7 43 44 45 CONECT 9 10 7 46 47 CONECT 10 9 11 48 49 CONECT 11 12 30 13 10 CONECT 12 11 50 51 52 CONECT 13 14 11 32 53 CONECT 14 13 15 54 55 CONECT 15 16 14 56 57 CONECT 16 17 30 15 58 CONECT 17 16 19 18 27 CONECT 18 17 59 60 61 CONECT 19 17 20 62 63 CONECT 20 19 22 21 64 CONECT 21 20 65 CONECT 22 20 24 23 CONECT 23 22 CONECT 24 27 22 25 26 CONECT 25 24 66 67 68 CONECT 26 24 69 70 71 CONECT 27 28 24 17 72 CONECT 28 27 29 73 74 CONECT 29 28 30 75 76 CONECT 30 29 16 31 11 CONECT 31 30 77 78 79 CONECT 32 7 4 13 80 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 25 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 31 CONECT 79 31 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)[H]O[C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H] INCHI for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol)InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-24,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29+,30+/m0/s1 3D Structure for NP0041114 (3-oxo-20(29)-lupen-2alpha-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5R,8R,9R,10R,13R,14R,16R,19R)-16-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5R,8R,9R,10R,13R,14R,16R,19R)-16-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-24,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GMEHQQHIJLUFQD-MAAQOWKMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 56956436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|