Showing NP-Card for Gelliusterol A (NP0025747)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gelliusterol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gelliusterol A is found in Gellius species. It was first documented in 2001 (Gallimore, W. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025747 (Gelliusterol A)Mrv1652306192119473D 65 68 0 0 0 0 999 V2000 2.8019 -2.8345 5.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -3.3719 4.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -3.8117 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -4.3457 2.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3157 -4.6545 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 -5.8393 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -3.4466 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3493 -3.8385 -0.7924 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2056 -2.5845 -1.6633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9149 -1.4746 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3081 -0.1710 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1776 0.4622 -2.3121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5595 0.4507 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.8841 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 2.6605 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 4.0848 -2.2527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0032 5.0846 -1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4510 6.3747 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.6766 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3572 3.2592 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5793 2.1737 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0978 1.9816 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.8305 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 0.1774 1.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0075 -1.1794 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0602 -2.1661 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -2.5396 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -2.8087 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -3.4502 5.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.8156 5.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -5.2647 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -3.6536 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -5.0067 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -6.6717 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -6.2225 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.5533 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.1447 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -4.1977 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -4.6378 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -2.3948 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.7071 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.2113 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.3888 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -0.1281 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 1.1299 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.2835 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.3814 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.1572 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 5.1509 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 6.9949 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 5.3824 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 4.7620 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 3.2689 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 3.0125 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 2.8657 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 1.7961 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 1.1441 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.0936 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.0342 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.8496 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.5764 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.0132 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.6787 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -3.2791 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.9664 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 26 10 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 26 7 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 7 5 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 21 23 1 0 0 0 0 5 4 1 0 0 0 0 15 14 2 0 0 0 0 4 3 1 0 0 0 0 14 12 1 0 0 0 0 10 42 1 1 0 0 0 12 11 1 0 0 0 0 17 18 1 0 0 0 0 23 11 1 0 0 0 0 12 13 1 0 0 0 0 16 15 1 0 0 0 0 23 58 1 1 0 0 0 21 20 1 0 0 0 0 11 43 1 6 0 0 0 21 15 1 0 0 0 0 26 27 1 6 0 0 0 23 24 1 0 0 0 0 3 2 3 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 17 49 1 1 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 14 46 1 0 0 0 0 12 44 1 6 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 7 37 1 1 0 0 0 5 33 1 6 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 18 50 1 0 0 0 0 13 45 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 M END 3D MOL for NP0025747 (Gelliusterol A)RDKit 3D 65 68 0 0 0 0 0 0 0 0999 V2000 2.8019 -2.8345 5.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -3.3719 4.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -3.8117 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -4.3457 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -4.6545 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 -5.8393 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -3.4466 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3493 -3.8385 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -2.5845 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -1.4746 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3081 -0.1710 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1776 0.4622 -2.3121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5595 0.4507 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.8841 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 2.6605 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 4.0848 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 5.0846 -1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4510 6.3747 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.6766 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 3.2592 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 2.1737 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0978 1.9816 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.8305 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 0.1774 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.1794 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -2.1661 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -2.5396 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -2.8087 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -3.4502 5.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.8156 5.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -5.2647 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -3.6536 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -5.0067 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -6.6717 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -6.2225 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.5533 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.1447 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -4.1977 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -4.6378 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -2.3948 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.7071 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.2113 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.3888 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -0.1281 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 1.1299 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.2835 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.3814 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.1572 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 5.1509 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 6.9949 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 5.3824 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 4.7620 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 3.2689 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 3.0125 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 2.8657 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 1.7961 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 1.1441 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.0936 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.0342 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.8496 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.5764 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.0132 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.6787 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -3.2791 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.9664 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 26 10 1 0 26 25 1 0 25 24 1 0 10 9 1 0 9 8 1 0 8 7 1 0 26 7 1 0 19 17 1 0 19 20 1 0 21 22 1 6 7 5 1 0 17 16 1 0 5 6 1 0 21 23 1 0 5 4 1 0 15 14 2 0 4 3 1 0 14 12 1 0 10 42 1 1 12 11 1 0 17 18 1 0 23 11 1 0 12 13 1 0 16 15 1 0 23 58 1 1 21 20 1 0 11 43 1 6 21 15 1 0 26 27 1 6 23 24 1 0 3 2 3 0 11 10 1 0 2 1 1 0 19 51 1 0 19 52 1 0 17 49 1 1 16 47 1 0 16 48 1 0 20 53 1 0 20 54 1 0 14 46 1 0 12 44 1 6 25 61 1 0 25 62 1 0 24 59 1 0 24 60 1 0 22 55 1 0 22 56 1 0 22 57 1 0 9 40 1 0 9 41 1 0 8 38 1 0 8 39 1 0 7 37 1 1 5 33 1 6 6 34 1 0 6 35 1 0 6 36 1 0 4 31 1 0 4 32 1 0 18 50 1 0 13 45 1 0 27 63 1 0 27 64 1 0 27 65 1 0 1 28 1 0 1 29 1 0 1 30 1 0 M END 3D SDF for NP0025747 (Gelliusterol A)Mrv1652306192119473D 65 68 0 0 0 0 999 V2000 2.8019 -2.8345 5.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -3.3719 4.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -3.8117 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -4.3457 2.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3157 -4.6545 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 -5.8393 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -3.4466 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3493 -3.8385 -0.7924 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2056 -2.5845 -1.6633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9149 -1.4746 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3081 -0.1710 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1776 0.4622 -2.3121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5595 0.4507 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.8841 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 2.6605 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 4.0848 -2.2527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0032 5.0846 -1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4510 6.3747 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.6766 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3572 3.2592 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5793 2.1737 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0978 1.9816 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.8305 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 0.1774 1.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0075 -1.1794 1.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0602 -2.1661 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -2.5396 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -2.8087 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -3.4502 5.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.8156 5.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -5.2647 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -3.6536 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -5.0067 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -6.6717 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -6.2225 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.5533 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.1447 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -4.1977 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -4.6378 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -2.3948 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.7071 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.2113 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.3888 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -0.1281 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 1.1299 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.2835 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.3814 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.1572 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 5.1509 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 6.9949 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 5.3824 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 4.7620 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 3.2689 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 3.0125 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 2.8657 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 1.7961 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 1.1441 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.0936 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.0342 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.8496 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.5764 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.0132 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.6787 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -3.2791 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.9664 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 26 10 1 0 0 0 0 26 25 1 0 0 0 0 25 24 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 26 7 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 7 5 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 21 23 1 0 0 0 0 5 4 1 0 0 0 0 15 14 2 0 0 0 0 4 3 1 0 0 0 0 14 12 1 0 0 0 0 10 42 1 1 0 0 0 12 11 1 0 0 0 0 17 18 1 0 0 0 0 23 11 1 0 0 0 0 12 13 1 0 0 0 0 16 15 1 0 0 0 0 23 58 1 1 0 0 0 21 20 1 0 0 0 0 11 43 1 6 0 0 0 21 15 1 0 0 0 0 26 27 1 6 0 0 0 23 24 1 0 0 0 0 3 2 3 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 17 49 1 1 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 14 46 1 0 0 0 0 12 44 1 6 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 7 37 1 1 0 0 0 5 33 1 6 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 18 50 1 0 0 0 0 13 45 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 M END > <DATABASE_ID> NP0025747 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(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@@]3([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18-,19+,20-,21-,22+,23-,24-,25+/m0/s1 > <INCHI_KEY> HXKFBPDJHKTBKT-HQDVUVTESA-N > <FORMULA> C25H38O2 > <MOLECULAR_WEIGHT> 370.577 > <EXACT_MASS> 370.287180464 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 45.19815667148251 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol > <ALOGPS_LOGP> 4.81 > <JCHEM_LOGP> 4.813150597000002 > <ALOGPS_LOGS> -5.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.19712821345029 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.204233421519334 > <JCHEM_PKA_STRONGEST_BASIC> -0.8269276786130025 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 112.26679999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025747 (Gelliusterol A)RDKit 3D 65 68 0 0 0 0 0 0 0 0999 V2000 2.8019 -2.8345 5.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -3.3719 4.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -3.8117 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -4.3457 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -4.6545 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3005 -5.8393 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -3.4466 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3493 -3.8385 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -2.5845 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -1.4746 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3081 -0.1710 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1776 0.4622 -2.3121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5595 0.4507 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.8841 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 2.6605 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 4.0848 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 5.0846 -1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4510 6.3747 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.6766 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 3.2592 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 2.1737 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0978 1.9816 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.8305 -0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 0.1774 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.1794 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -2.1661 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -2.5396 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -2.8087 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -3.4502 5.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.8156 5.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -5.2647 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -3.6536 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -5.0067 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -6.6717 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -6.2225 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.5533 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.1447 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -4.1977 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -4.6378 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -2.3948 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.7071 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.2113 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.3888 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -0.1281 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 1.1299 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.2835 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 4.3814 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.1572 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 5.1509 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 6.9949 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 5.3824 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 4.7620 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 3.2689 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 3.0125 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 2.8657 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 1.7961 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 1.1441 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.0936 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.0342 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.8496 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.5764 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.0132 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.6787 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -3.2791 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.9664 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 26 10 1 0 26 25 1 0 25 24 1 0 10 9 1 0 9 8 1 0 8 7 1 0 26 7 1 0 19 17 1 0 19 20 1 0 21 22 1 6 7 5 1 0 17 16 1 0 5 6 1 0 21 23 1 0 5 4 1 0 15 14 2 0 4 3 1 0 14 12 1 0 10 42 1 1 12 11 1 0 17 18 1 0 23 11 1 0 12 13 1 0 16 15 1 0 23 58 1 1 21 20 1 0 11 43 1 6 21 15 1 0 26 27 1 6 23 24 1 0 3 2 3 0 11 10 1 0 2 1 1 0 19 51 1 0 19 52 1 0 17 49 1 1 16 47 1 0 16 48 1 0 20 53 1 0 20 54 1 0 14 46 1 0 12 44 1 6 25 61 1 0 25 62 1 0 24 59 1 0 24 60 1 0 22 55 1 0 22 56 1 0 22 57 1 0 9 40 1 0 9 41 1 0 8 38 1 0 8 39 1 0 7 37 1 1 5 33 1 6 6 34 1 0 6 35 1 0 6 36 1 0 4 31 1 0 4 32 1 0 18 50 1 0 13 45 1 0 27 63 1 0 27 64 1 0 27 65 1 0 1 28 1 0 1 29 1 0 1 30 1 0 M END PDB for NP0025747 (Gelliusterol A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.802 -2.834 5.307 0.00 0.00 C+0 HETATM 2 C UNK 0 1.751 -3.372 4.444 0.00 0.00 C+0 HETATM 3 C UNK 0 0.891 -3.812 3.730 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.165 -4.346 2.855 0.00 0.00 C+0 HETATM 5 C UNK 0 0.316 -4.654 1.423 0.00 0.00 C+0 HETATM 6 C UNK 0 1.301 -5.839 1.456 0.00 0.00 C+0 HETATM 7 C UNK 0 0.924 -3.447 0.655 0.00 0.00 C+0 HETATM 8 C UNK 0 1.349 -3.838 -0.792 0.00 0.00 C+0 HETATM 9 C UNK 0 1.206 -2.584 -1.663 0.00 0.00 C+0 HETATM 10 C UNK 0 0.915 -1.475 -0.664 0.00 0.00 C+0 HETATM 11 C UNK 0 0.308 -0.171 -1.204 0.00 0.00 C+0 HETATM 12 C UNK 0 1.178 0.462 -2.312 0.00 0.00 C+0 HETATM 13 O UNK 0 2.559 0.451 -1.970 0.00 0.00 O+0 HETATM 14 C UNK 0 0.824 1.884 -2.606 0.00 0.00 C+0 HETATM 15 C UNK 0 0.041 2.660 -1.835 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.263 4.085 -2.253 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.003 5.085 -1.126 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.451 6.375 -1.535 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.735 4.677 0.150 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.357 3.259 0.579 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.579 2.174 -0.516 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.098 1.982 -0.748 0.00 0.00 C+0 HETATM 23 C UNK 0 0.104 0.831 -0.029 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.600 0.177 1.189 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.008 -1.179 1.605 0.00 0.00 C+0 HETATM 26 C UNK 0 0.060 -2.166 0.427 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.366 -2.540 -0.043 0.00 0.00 C+0 HETATM 28 H UNK 0 2.473 -2.809 6.351 0.00 0.00 H+0 HETATM 29 H UNK 0 3.704 -3.450 5.251 0.00 0.00 H+0 HETATM 30 H UNK 0 3.067 -1.816 5.009 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.562 -5.265 3.305 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.011 -3.654 2.828 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.564 -5.007 0.868 0.00 0.00 H+0 HETATM 34 H UNK 0 0.890 -6.672 2.039 0.00 0.00 H+0 HETATM 35 H UNK 0 1.498 -6.223 0.451 0.00 0.00 H+0 HETATM 36 H UNK 0 2.260 -5.553 1.901 0.00 0.00 H+0 HETATM 37 H UNK 0 1.842 -3.145 1.180 0.00 0.00 H+0 HETATM 38 H UNK 0 2.385 -4.198 -0.799 0.00 0.00 H+0 HETATM 39 H UNK 0 0.721 -4.638 -1.203 0.00 0.00 H+0 HETATM 40 H UNK 0 2.117 -2.395 -2.239 0.00 0.00 H+0 HETATM 41 H UNK 0 0.384 -2.707 -2.378 0.00 0.00 H+0 HETATM 42 H UNK 0 1.883 -1.211 -0.208 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.669 -0.389 -1.651 0.00 0.00 H+0 HETATM 44 H UNK 0 1.067 -0.128 -3.229 0.00 0.00 H+0 HETATM 45 H UNK 0 2.692 1.130 -1.288 0.00 0.00 H+0 HETATM 46 H UNK 0 1.248 2.284 -3.525 0.00 0.00 H+0 HETATM 47 H UNK 0 0.329 4.381 -3.128 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.307 4.157 -2.582 0.00 0.00 H+0 HETATM 49 H UNK 0 1.075 5.151 -0.934 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.255 6.995 -0.812 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.492 5.382 0.954 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.819 4.762 0.007 0.00 0.00 H+0 HETATM 53 H UNK 0 0.700 3.269 0.877 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.929 3.013 1.482 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.568 2.866 -1.191 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.630 1.796 0.191 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.303 1.144 -1.423 0.00 0.00 H+0 HETATM 58 H UNK 0 1.113 1.094 0.328 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.665 0.034 0.988 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.541 0.850 2.052 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.617 -1.576 2.422 0.00 0.00 H+0 HETATM 62 H UNK 0 0.996 -1.013 2.017 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.930 -1.679 -0.411 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.359 -3.279 -0.850 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.949 -2.966 0.780 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 3 1 CONECT 3 4 2 CONECT 4 5 3 31 32 CONECT 5 7 6 4 33 CONECT 6 5 34 35 36 CONECT 7 8 26 5 37 CONECT 8 9 7 38 39 CONECT 9 10 8 40 41 CONECT 10 26 9 42 11 CONECT 11 12 23 43 10 CONECT 12 14 11 13 44 CONECT 13 12 45 CONECT 14 15 12 46 CONECT 15 14 16 21 CONECT 16 17 15 47 48 CONECT 17 19 16 18 49 CONECT 18 17 50 CONECT 19 17 20 51 52 CONECT 20 19 21 53 54 CONECT 21 22 23 20 15 CONECT 22 21 55 56 57 CONECT 23 21 11 58 24 CONECT 24 25 23 59 60 CONECT 25 26 24 61 62 CONECT 26 10 25 7 27 CONECT 27 26 63 64 65 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 4 CONECT 32 4 CONECT 33 5 CONECT 34 6 CONECT 35 6 CONECT 36 6 CONECT 37 7 CONECT 38 8 CONECT 39 8 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 12 CONECT 45 13 CONECT 46 14 CONECT 47 16 CONECT 48 16 CONECT 49 17 CONECT 50 18 CONECT 51 19 CONECT 52 19 CONECT 53 20 CONECT 54 20 CONECT 55 22 CONECT 56 22 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 27 CONECT 64 27 CONECT 65 27 MASTER 0 0 0 0 0 0 0 0 65 0 136 0 END SMILES for NP0025747 (Gelliusterol A)[H]O[C@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(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@@]3([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] INCHI for NP0025747 (Gelliusterol A)InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18-,19+,20-,21-,22+,23-,24-,25+/m0/s1 3D Structure for NP0025747 (Gelliusterol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H38O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 370.5770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 370.28718 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(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@@]3([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18-,19+,20-,21-,22+,23-,24-,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HXKFBPDJHKTBKT-HQDVUVTESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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