Showing NP-Card for isosarcotrine F (NP0026719)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:32:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:52:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | isosarcotrine F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | isosarcotrine F is found in Sarcotragus. It was first documented in 2003 (Liu, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026719 (isosarcotrine F)Mrv1652306192120323D 72 72 0 0 0 0 999 V2000 -4.4510 0.9365 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.2334 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.8665 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.2812 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6335 -1.9289 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.6740 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7227 -3.1055 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3369 1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4364 -1.0972 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.3127 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0913 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.3921 2.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3901 1.6551 1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4054 2.8079 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8530 4.1141 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 2.4282 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.2915 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.8920 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.8083 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.1885 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 1.3465 -5.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1622 0.5010 -4.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 -0.9136 -4.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9345 -1.7217 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -1.3060 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -2.4533 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -2.3898 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -3.5353 -3.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.8448 -2.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8531 -5.0211 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -5.9673 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -4.0451 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -3.1796 -3.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0718 0.8787 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 1.9896 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.4890 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.9912 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.2057 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.2536 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -0.4685 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -2.1601 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.1289 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.6518 4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -2.1113 4.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.1522 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.4097 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.1951 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 0.7407 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.8759 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.9875 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 4.0490 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 4.3808 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 4.9372 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 2.2561 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.4663 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.6350 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.2994 -4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.6615 -3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.9005 -5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.2444 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.7705 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 1.0262 -4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.4124 -5.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.4583 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8658 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -0.3219 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -4.9937 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -5.6028 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1546 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -3.7597 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -3.3453 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 33 24 1 0 0 0 0 21 19 1 0 0 0 0 9 8 1 0 0 0 0 14 13 1 0 0 0 0 8 6 1 0 0 0 0 23 22 1 0 0 0 0 19 20 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 19 18 2 0 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 24 23 1 0 0 0 0 29 30 1 0 0 0 0 11 9 2 0 0 0 0 30 31 2 0 0 0 0 18 17 1 0 0 0 0 30 32 1 0 0 0 0 9 10 1 0 0 0 0 32 70 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 22 21 1 0 0 0 0 6 4 1 0 0 0 0 17 16 2 0 0 0 0 4 2 1 0 0 0 0 2 1 1 0 0 0 0 16 14 1 0 0 0 0 2 3 2 0 0 0 0 25 26 1 0 0 0 0 4 5 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 18 57 1 0 0 0 0 17 56 1 0 0 0 0 16 55 1 0 0 0 0 14 51 1 6 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 46 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 25 67 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 6 39 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 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 7 40 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 4 37 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 38 1 0 0 0 0 M END 3D MOL for NP0026719 (isosarcotrine F)RDKit 3D 72 72 0 0 0 0 0 0 0 0999 V2000 -4.4510 0.9365 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.2334 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.8665 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.2812 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6335 -1.9289 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.6740 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7227 -3.1055 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3369 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -1.0972 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.3127 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0913 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.3921 2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6551 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 2.8079 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8530 4.1141 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 2.4282 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.2915 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.8920 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.8083 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.1885 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 1.3465 -5.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 0.5010 -4.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.9136 -4.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -1.7217 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -1.3060 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -2.4533 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -2.3898 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -3.5353 -3.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.8448 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -5.0211 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -5.9673 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -4.0451 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -3.1796 -3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 0.8787 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 1.9896 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.4890 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.9912 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.2057 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.2536 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -0.4685 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -2.1601 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.1289 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.6518 4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -2.1113 4.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.1522 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.4097 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.1951 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 0.7407 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.8759 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.9875 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 4.0490 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 4.3808 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 4.9372 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 2.2561 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.4663 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.6350 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.2994 -4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.6615 -3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.9005 -5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.2444 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.7705 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 1.0262 -4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.4124 -5.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.4583 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8658 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -0.3219 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -4.9937 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -5.6028 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1546 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -3.7597 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -3.3453 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 26 28 1 0 28 33 1 0 33 24 1 0 21 19 1 0 9 8 1 0 14 13 1 0 8 6 1 0 23 22 1 0 19 20 1 0 13 12 1 0 14 15 1 0 6 7 1 0 19 18 2 0 12 11 1 0 28 29 1 0 24 23 1 0 29 30 1 0 11 9 2 0 30 31 2 0 18 17 1 0 30 32 1 0 9 10 1 0 32 70 1 0 24 25 2 0 26 27 2 0 22 21 1 0 6 4 1 0 17 16 2 0 4 2 1 0 2 1 1 0 16 14 1 0 2 3 2 0 25 26 1 0 4 5 1 0 23 65 1 0 23 66 1 0 22 63 1 0 22 64 1 0 21 61 1 0 21 62 1 0 18 57 1 0 17 56 1 0 16 55 1 0 14 51 1 6 13 49 1 0 13 50 1 0 12 47 1 0 12 48 1 0 11 46 1 0 10 43 1 0 10 44 1 0 10 45 1 0 25 67 1 0 33 71 1 0 33 72 1 0 8 41 1 0 8 42 1 0 6 39 1 1 20 58 1 0 20 59 1 0 20 60 1 0 15 52 1 0 15 53 1 0 15 54 1 0 7 40 1 0 29 68 1 0 29 69 1 0 4 37 1 6 1 34 1 0 1 35 1 0 1 36 1 0 5 38 1 0 M END 3D SDF for NP0026719 (isosarcotrine F)Mrv1652306192120323D 72 72 0 0 0 0 999 V2000 -4.4510 0.9365 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.2334 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.8665 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.2812 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6335 -1.9289 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.6740 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7227 -3.1055 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3369 1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4364 -1.0972 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.3127 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0913 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.3921 2.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3901 1.6551 1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4054 2.8079 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8530 4.1141 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 2.4282 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.2915 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.8920 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.8083 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.1885 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 1.3465 -5.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1622 0.5010 -4.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 -0.9136 -4.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9345 -1.7217 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -1.3060 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -2.4533 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -2.3898 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -3.5353 -3.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.8448 -2.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8531 -5.0211 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -5.9673 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -4.0451 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -3.1796 -3.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0718 0.8787 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 1.9896 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.4890 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.9912 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.2057 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.2536 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -0.4685 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -2.1601 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.1289 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.6518 4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -2.1113 4.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.1522 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.4097 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.1951 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 0.7407 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.8759 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.9875 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 4.0490 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 4.3808 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 4.9372 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 2.2561 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.4663 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.6350 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.2994 -4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.6615 -3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.9005 -5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.2444 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.7705 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 1.0262 -4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.4124 -5.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.4583 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8658 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -0.3219 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -4.9937 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -5.6028 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1546 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -3.7597 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -3.3453 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 33 24 1 0 0 0 0 21 19 1 0 0 0 0 9 8 1 0 0 0 0 14 13 1 0 0 0 0 8 6 1 0 0 0 0 23 22 1 0 0 0 0 19 20 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 19 18 2 0 0 0 0 12 11 1 0 0 0 0 28 29 1 0 0 0 0 24 23 1 0 0 0 0 29 30 1 0 0 0 0 11 9 2 0 0 0 0 30 31 2 0 0 0 0 18 17 1 0 0 0 0 30 32 1 0 0 0 0 9 10 1 0 0 0 0 32 70 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 22 21 1 0 0 0 0 6 4 1 0 0 0 0 17 16 2 0 0 0 0 4 2 1 0 0 0 0 2 1 1 0 0 0 0 16 14 1 0 0 0 0 2 3 2 0 0 0 0 25 26 1 0 0 0 0 4 5 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 18 57 1 0 0 0 0 17 56 1 0 0 0 0 16 55 1 0 0 0 0 14 51 1 6 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 46 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 25 67 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 6 39 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 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 7 40 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 4 37 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 5 38 1 0 0 0 0 M END > <DATABASE_ID> NP0026719 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])N1C(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C([H])([H])[H])\C([H])([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H39NO6/c1-18(10-6-12-20(3)14-23(29)26(33)21(4)28)8-5-9-19(2)11-7-13-22-15-24(30)27(16-22)17-25(31)32/h5,8-9,12,15,18,23,26,29,33H,6-7,10-11,13-14,16-17H2,1-4H3,(H,31,32)/b8-5+,19-9+,20-12-/t18-,23+,26+/m1/s1 > <INCHI_KEY> YLWWSDVSVMNCNP-ACWPJHLJSA-N > <FORMULA> C26H39NO6 > <MOLECULAR_WEIGHT> 461.599 > <EXACT_MASS> 461.27773798 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 51.160592577216484 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid > <ALOGPS_LOGP> 3.68 > <JCHEM_LOGP> 2.9390631716666666 > <ALOGPS_LOGS> -4.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.945814079520492 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8598808762631758 > <JCHEM_PKA_STRONGEST_BASIC> -0.699470304137923 > <JCHEM_POLAR_SURFACE_AREA> 115.14 > <JCHEM_REFRACTIVITY> 132.00809999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.71e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> {4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-2-oxo-5H-pyrrol-1-yl}acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026719 (isosarcotrine F)RDKit 3D 72 72 0 0 0 0 0 0 0 0999 V2000 -4.4510 0.9365 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.2334 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.8665 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.2812 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6335 -1.9289 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.6740 1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7227 -3.1055 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3369 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -1.0972 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.3127 3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0913 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.3921 2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6551 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 2.8079 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8530 4.1141 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 2.4282 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.2915 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.8920 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.8083 -4.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.1885 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 1.3465 -5.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 0.5010 -4.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.9136 -4.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -1.7217 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -1.3060 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -2.4533 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -2.3898 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -3.5353 -3.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.8448 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -5.0211 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -5.9673 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -4.0451 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -3.1796 -3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 0.8787 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 1.9896 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.4890 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.9912 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -1.2057 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.2536 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -0.4685 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -2.1601 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -3.1289 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.6518 4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -2.1113 4.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.1522 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.4097 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.1951 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 0.7407 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.8759 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 2.9875 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 4.0490 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 4.3808 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 4.9372 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 2.2561 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.4663 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.6350 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.2994 -4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.6615 -3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.9005 -5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.2444 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.7705 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 1.0262 -4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.4124 -5.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -1.4583 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8658 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -0.3219 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -4.9937 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -5.6028 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1546 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -3.7597 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -3.3453 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 26 28 1 0 28 33 1 0 33 24 1 0 21 19 1 0 9 8 1 0 14 13 1 0 8 6 1 0 23 22 1 0 19 20 1 0 13 12 1 0 14 15 1 0 6 7 1 0 19 18 2 0 12 11 1 0 28 29 1 0 24 23 1 0 29 30 1 0 11 9 2 0 30 31 2 0 18 17 1 0 30 32 1 0 9 10 1 0 32 70 1 0 24 25 2 0 26 27 2 0 22 21 1 0 6 4 1 0 17 16 2 0 4 2 1 0 2 1 1 0 16 14 1 0 2 3 2 0 25 26 1 0 4 5 1 0 23 65 1 0 23 66 1 0 22 63 1 0 22 64 1 0 21 61 1 0 21 62 1 0 18 57 1 0 17 56 1 0 16 55 1 0 14 51 1 6 13 49 1 0 13 50 1 0 12 47 1 0 12 48 1 0 11 46 1 0 10 43 1 0 10 44 1 0 10 45 1 0 25 67 1 0 33 71 1 0 33 72 1 0 8 41 1 0 8 42 1 0 6 39 1 1 20 58 1 0 20 59 1 0 20 60 1 0 15 52 1 0 15 53 1 0 15 54 1 0 7 40 1 0 29 68 1 0 29 69 1 0 4 37 1 6 1 34 1 0 1 35 1 0 1 36 1 0 5 38 1 0 M END PDB for NP0026719 (isosarcotrine F)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 -4.451 0.937 1.193 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.507 0.233 0.252 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.853 0.867 -0.581 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.357 -1.281 0.391 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.633 -1.929 0.432 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.580 -1.674 1.658 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.723 -3.106 1.838 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.082 -1.337 1.556 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.436 -1.097 2.910 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.319 -2.313 3.796 0.00 0.00 C+0 HETATM 11 C UNK 0 0.056 0.091 3.317 0.00 0.00 C+0 HETATM 12 C UNK 0 0.036 1.392 2.559 0.00 0.00 C+0 HETATM 13 C UNK 0 1.390 1.655 1.888 0.00 0.00 C+0 HETATM 14 C UNK 0 1.405 2.808 0.863 0.00 0.00 C+0 HETATM 15 C UNK 0 0.853 4.114 1.434 0.00 0.00 C+0 HETATM 16 C UNK 0 0.663 2.428 -0.398 0.00 0.00 C+0 HETATM 17 C UNK 0 1.248 2.292 -1.600 0.00 0.00 C+0 HETATM 18 C UNK 0 0.504 1.892 -2.776 0.00 0.00 C+0 HETATM 19 C UNK 0 0.956 1.808 -4.044 0.00 0.00 C+0 HETATM 20 C UNK 0 2.350 2.188 -4.482 0.00 0.00 C+0 HETATM 21 C UNK 0 0.082 1.347 -5.207 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.162 0.501 -4.892 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.801 -0.914 -4.414 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.935 -1.722 -3.858 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.159 -1.306 -3.505 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.842 -2.453 -2.896 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.913 -2.390 -2.319 0.00 0.00 O+0 HETATM 28 N UNK 0 -3.007 -3.535 -3.026 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.290 -4.845 -2.456 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.853 -5.021 -1.006 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.155 -5.967 -0.294 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.047 -4.045 -0.544 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.729 -3.180 -3.577 0.00 0.00 C+0 HETATM 34 H UNK 0 -4.072 0.879 2.215 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.531 1.990 0.908 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.446 0.489 1.131 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.828 -1.653 -0.489 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.946 -1.991 -0.501 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.032 -1.206 2.540 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.693 -3.254 1.769 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.932 -0.469 0.909 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.545 -2.160 1.066 0.00 0.00 H+0 HETATM 43 H UNK 0 0.175 -3.129 3.259 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.308 -2.652 4.118 0.00 0.00 H+0 HETATM 45 H UNK 0 0.269 -2.111 4.697 0.00 0.00 H+0 HETATM 46 H UNK 0 0.531 0.152 4.296 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.781 1.410 1.833 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.187 2.195 3.272 0.00 0.00 H+0 HETATM 49 H UNK 0 1.743 0.741 1.391 0.00 0.00 H+0 HETATM 50 H UNK 0 2.128 1.876 2.671 0.00 0.00 H+0 HETATM 51 H UNK 0 2.459 2.987 0.610 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.219 4.049 1.649 0.00 0.00 H+0 HETATM 53 H UNK 0 1.371 4.381 2.362 0.00 0.00 H+0 HETATM 54 H UNK 0 0.996 4.937 0.725 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.409 2.256 -0.303 0.00 0.00 H+0 HETATM 56 H UNK 0 2.315 2.466 -1.691 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.533 1.635 -2.565 0.00 0.00 H+0 HETATM 58 H UNK 0 2.891 1.299 -4.823 0.00 0.00 H+0 HETATM 59 H UNK 0 2.947 2.662 -3.700 0.00 0.00 H+0 HETATM 60 H UNK 0 2.299 2.901 -5.313 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.240 2.244 -5.751 0.00 0.00 H+0 HETATM 62 H UNK 0 0.703 0.771 -5.906 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.798 1.026 -4.172 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.759 0.412 -5.809 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.367 -1.458 -5.262 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.022 -0.866 -3.643 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.591 -0.322 -3.544 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.375 -4.994 -2.482 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.797 -5.603 -3.071 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.023 -4.155 0.439 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.547 -3.760 -4.486 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.936 -3.345 -2.842 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 6 2 5 37 CONECT 5 4 38 CONECT 6 8 7 4 39 CONECT 7 6 40 CONECT 8 9 6 41 42 CONECT 9 8 11 10 CONECT 10 9 43 44 45 CONECT 11 12 9 46 CONECT 12 13 11 47 48 CONECT 13 14 12 49 50 CONECT 14 13 15 16 51 CONECT 15 14 52 53 54 CONECT 16 17 14 55 CONECT 17 18 16 56 CONECT 18 19 17 57 CONECT 19 21 20 18 CONECT 20 19 58 59 60 CONECT 21 19 22 61 62 CONECT 22 23 21 63 64 CONECT 23 22 24 65 66 CONECT 24 33 23 25 CONECT 25 24 26 67 CONECT 26 28 27 25 CONECT 27 26 CONECT 28 26 33 29 CONECT 29 28 30 68 69 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 70 CONECT 33 28 24 71 72 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 7 CONECT 41 8 CONECT 42 8 CONECT 43 10 CONECT 44 10 CONECT 45 10 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 25 CONECT 68 29 CONECT 69 29 CONECT 70 32 CONECT 71 33 CONECT 72 33 MASTER 0 0 0 0 0 0 0 0 72 0 144 0 END SMILES for NP0026719 (isosarcotrine F)[H]OC(=O)C([H])([H])N1C(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C([H])([H])[H])\C([H])([H])[H])C1([H])[H] INCHI for NP0026719 (isosarcotrine F)InChI=1S/C26H39NO6/c1-18(10-6-12-20(3)14-23(29)26(33)21(4)28)8-5-9-19(2)11-7-13-22-15-24(30)27(16-22)17-25(31)32/h5,8-9,12,15,18,23,26,29,33H,6-7,10-11,13-14,16-17H2,1-4H3,(H,31,32)/b8-5+,19-9+,20-12-/t18-,23+,26+/m1/s1 3D Structure for NP0026719 (isosarcotrine F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H39NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 461.5990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 461.27774 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | {4-[(4E,6E,8S,11Z,14S,15R)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trien-1-yl]-2-oxo-5H-pyrrol-1-yl}acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])N1C(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C([H])([H])[H])\C([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H39NO6/c1-18(10-6-12-20(3)14-23(29)26(33)21(4)28)8-5-9-19(2)11-7-13-22-15-24(30)27(16-22)17-25(31)32/h5,8-9,12,15,18,23,26,29,33H,6-7,10-11,13-14,16-17H2,1-4H3,(H,31,32)/b8-5+,19-9+,20-12-/t18-,23+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YLWWSDVSVMNCNP-ACWPJHLJSA-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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