Showing NP-Card for 3-hydroxyhericenone F (NP0008024)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:38:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:59:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008024 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-hydroxyhericenone F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-hydroxyhericenone F is found in Hericium and Hericium erinaceum . It was first documented in 2008 (PMID: 18835171). Based on a literature review very few articles have been published on 3-HYDROXYHERICENONE F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008024 (3-hydroxyhericenone F)Mrv1652307012119533D 96 97 0 0 0 0 999 V2000 14.6347 -0.2915 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 0.6085 1.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5688 0.5258 1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1765 1.0252 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6595 0.9197 0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1016 1.3758 -1.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6038 1.2634 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1210 -0.1369 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6455 -0.3353 -1.0752 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8881 0.4170 -0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4018 0.1679 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8408 0.6131 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3375 0.3453 -1.4679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0315 -1.0992 -1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5723 -1.3826 -1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1978 -0.7674 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -0.0280 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -1.0459 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.4971 0.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7287 -1.0207 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.8965 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.3981 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -3.2895 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -3.7463 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 -2.0010 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -1.1171 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.6247 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 0.2979 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.5549 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.7340 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 -0.5622 1.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2657 -0.9481 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4985 0.9217 1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8746 1.2002 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7357 0.2934 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 2.5439 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3697 2.8902 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4690 1.9224 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 4.3091 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6869 -1.4017 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7677 -0.6421 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 -2.5086 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9460 -1.0944 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 0.3175 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5575 -0.7775 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4151 0.2299 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3753 1.6544 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2985 -0.5646 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0506 1.0942 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6186 0.3883 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 2.0577 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 1.5953 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -0.1057 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 2.3994 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 0.7366 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 1.6313 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 1.9936 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 -0.6193 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -0.7606 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.4182 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.1356 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 0.1114 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 1.5022 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -0.8750 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 0.8356 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 1.7036 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.1429 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9898 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.6506 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.6911 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -1.5625 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.4958 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.9612 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.6112 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -0.7880 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -2.1909 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.8865 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -4.5695 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -4.1018 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.0593 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2220 -1.3685 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7549 -1.7413 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4074 -0.0637 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8011 1.1630 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 1.4753 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4507 3.3224 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6787 1.4791 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1534 1.1444 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4022 2.4318 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1117 4.8811 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 4.8397 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 4.2956 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 -1.9066 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 -1.3415 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -3.3874 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9188 -2.9322 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 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 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 3 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 27 20 1 0 0 0 0 42 25 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 21 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 28 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 1 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 M END 3D MOL for NP0008024 (3-hydroxyhericenone F)RDKit 3D 96 97 0 0 0 0 0 0 0 0999 V2000 14.6347 -0.2915 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 0.6085 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5688 0.5258 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1765 1.0252 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6595 0.9197 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 1.3758 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 1.2634 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -0.1369 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -0.3353 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 0.4170 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.1679 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 0.6131 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.3453 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -1.0992 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -1.3826 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -0.7674 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -0.0280 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -1.0459 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.4971 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -1.0207 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.8965 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.3981 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -3.2895 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -3.7463 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 -2.0010 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -1.1171 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.6247 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 0.2979 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.5549 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.7340 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 -0.5622 1.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2657 -0.9481 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4985 0.9217 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 1.2002 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7357 0.2934 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 2.5439 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3697 2.8902 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4690 1.9224 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 4.3091 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6869 -1.4017 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7677 -0.6421 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 -2.5086 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9460 -1.0944 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 0.3175 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5575 -0.7775 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4151 0.2299 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3753 1.6544 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2985 -0.5646 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0506 1.0942 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6186 0.3883 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 2.0577 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 1.5953 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -0.1057 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 2.3994 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 0.7366 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 1.6313 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 1.9936 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 -0.6193 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -0.7606 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.4182 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.1356 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 0.1114 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 1.5022 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -0.8750 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 0.8356 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 1.7036 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.1429 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9898 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.6506 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.6911 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -1.5625 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.4958 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.9612 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.6112 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -0.7880 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -2.1909 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.8865 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -4.5695 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -4.1018 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.0593 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2220 -1.3685 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7549 -1.7413 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4074 -0.0637 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8011 1.1630 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 1.4753 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4507 3.3224 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6787 1.4791 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1534 1.1444 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4022 2.4318 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1117 4.8811 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 4.8397 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 4.2956 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 -1.9066 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 -1.3415 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -3.3874 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9188 -2.9322 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 26 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 2 3 37 38 1 0 37 39 1 0 31 40 1 0 40 41 1 0 40 42 1 0 27 20 1 0 42 25 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 19 74 1 0 19 75 1 0 21 76 1 0 24 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 39 92 1 0 40 93 1 1 41 94 1 0 42 95 1 0 42 96 1 0 M END 3D SDF for NP0008024 (3-hydroxyhericenone F)Mrv1652307012119533D 96 97 0 0 0 0 999 V2000 14.6347 -0.2915 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 0.6085 1.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5688 0.5258 1.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1765 1.0252 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6595 0.9197 0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1016 1.3758 -1.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6038 1.2634 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1210 -0.1369 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6455 -0.3353 -1.0752 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8881 0.4170 -0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4018 0.1679 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8408 0.6131 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3375 0.3453 -1.4679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0315 -1.0992 -1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5723 -1.3826 -1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1978 -0.7674 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -0.0280 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -1.0459 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.4971 0.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7287 -1.0207 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.8965 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.3981 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -3.2895 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -3.7463 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 -2.0010 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -1.1171 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.6247 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 0.2979 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.5549 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.7340 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 -0.5622 1.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2657 -0.9481 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4985 0.9217 1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8746 1.2002 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7357 0.2934 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 2.5439 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3697 2.8902 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4690 1.9224 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 4.3091 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6869 -1.4017 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7677 -0.6421 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 -2.5086 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9460 -1.0944 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 0.3175 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5575 -0.7775 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4151 0.2299 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3753 1.6544 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2985 -0.5646 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0506 1.0942 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6186 0.3883 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 2.0577 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 1.5953 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -0.1057 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 2.3994 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 0.7366 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 1.6313 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 1.9936 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 -0.6193 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -0.7606 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.4182 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.1356 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 0.1114 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 1.5022 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -0.8750 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 0.8356 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 1.7036 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.1429 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9898 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.6506 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.6911 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -1.5625 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.4958 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.9612 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.6112 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -0.7880 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -2.1909 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.8865 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -4.5695 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -4.1018 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.0593 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2220 -1.3685 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7549 -1.7413 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4074 -0.0637 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8011 1.1630 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 1.4753 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4507 3.3224 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6787 1.4791 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1534 1.1444 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4022 2.4318 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1117 4.8811 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 4.8397 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 4.2956 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 -1.9066 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 -1.3415 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -3.3874 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9188 -2.9322 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 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 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 3 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 27 20 1 0 0 0 0 42 25 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 21 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 28 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 1 0 0 0 41 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 M END > <DATABASE_ID> NP0008024 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C2=C(OC([H])([H])[H])C([H])=C(C(C([H])=O)=C2O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(39)41-25-27-21-31(40-5)29-22-32(38)35(4,23-28(37)20-26(2)3)42-34(29)30(27)24-36/h20-21,24,32,38H,6-19,22-23,25H2,1-5H3/t32-,35-/m0/s1 > <INCHI_KEY> VRVNUMYDBOJZOP-SHUZPENHSA-N > <FORMULA> C35H54O7 > <MOLECULAR_WEIGHT> 586.81 > <EXACT_MASS> 586.386954079 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 71.188768923005 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S,3S)-8-formyl-3-hydroxy-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate > <ALOGPS_LOGP> 7.18 > <JCHEM_LOGP> 8.704917907666669 > <ALOGPS_LOGS> -6.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.26401765771147 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.731083134480802 > <JCHEM_PKA_STRONGEST_BASIC> -3.353536207489398 > <JCHEM_POLAR_SURFACE_AREA> 99.13000000000001 > <JCHEM_REFRACTIVITY> 168.49450000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.15e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,3S)-8-formyl-3-hydroxy-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008024 (3-hydroxyhericenone F)RDKit 3D 96 97 0 0 0 0 0 0 0 0999 V2000 14.6347 -0.2915 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 0.6085 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5688 0.5258 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1765 1.0252 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6595 0.9197 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 1.3758 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 1.2634 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -0.1369 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -0.3353 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 0.4170 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.1679 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 0.6131 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.3453 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -1.0992 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -1.3826 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -0.7674 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -0.0280 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -1.0459 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.4971 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -1.0207 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -1.8965 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.3981 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -3.2895 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -3.7463 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 -2.0010 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -1.1171 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.6247 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 0.2979 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.5549 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.7340 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 -0.5622 1.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2657 -0.9481 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4985 0.9217 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 1.2002 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7357 0.2934 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1947 2.5439 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3697 2.8902 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4690 1.9224 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 4.3091 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6869 -1.4017 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7677 -0.6421 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 -2.5086 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9460 -1.0944 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 0.3175 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5575 -0.7775 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4151 0.2299 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3753 1.6544 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2985 -0.5646 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0506 1.0942 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6186 0.3883 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 2.0577 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 1.5953 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -0.1057 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 2.3994 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 0.7366 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 1.6313 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 1.9936 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 -0.6193 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -0.7606 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -1.4182 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.1356 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 0.1114 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 1.5022 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -0.8750 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 0.8356 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 1.7036 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.1429 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.9898 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.6506 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.6911 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -1.5625 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -2.4958 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.9612 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.6112 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -0.7880 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -2.1909 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.8865 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -4.5695 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -4.1018 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.0593 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2220 -1.3685 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7549 -1.7413 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4074 -0.0637 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8011 1.1630 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 1.4753 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4507 3.3224 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6787 1.4791 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1534 1.1444 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4022 2.4318 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1117 4.8811 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 4.8397 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4200 4.2956 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 -1.9066 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 -1.3415 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -3.3874 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9188 -2.9322 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 26 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 2 3 37 38 1 0 37 39 1 0 31 40 1 0 40 41 1 0 40 42 1 0 27 20 1 0 42 25 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 19 74 1 0 19 75 1 0 21 76 1 0 24 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 39 92 1 0 40 93 1 1 41 94 1 0 42 95 1 0 42 96 1 0 M END PDB for NP0008024 (3-hydroxyhericenone F)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 14.635 -0.292 0.683 0.00 0.00 C+0 HETATM 2 C UNK 0 14.068 0.609 1.788 0.00 0.00 C+0 HETATM 3 C UNK 0 12.569 0.526 1.686 0.00 0.00 C+0 HETATM 4 C UNK 0 12.177 1.025 0.291 0.00 0.00 C+0 HETATM 5 C UNK 0 10.659 0.920 0.213 0.00 0.00 C+0 HETATM 6 C UNK 0 10.102 1.376 -1.096 0.00 0.00 C+0 HETATM 7 C UNK 0 8.604 1.263 -1.177 0.00 0.00 C+0 HETATM 8 C UNK 0 8.121 -0.137 -1.013 0.00 0.00 C+0 HETATM 9 C UNK 0 6.646 -0.335 -1.075 0.00 0.00 C+0 HETATM 10 C UNK 0 5.888 0.417 -0.002 0.00 0.00 C+0 HETATM 11 C UNK 0 4.402 0.168 -0.063 0.00 0.00 C+0 HETATM 12 C UNK 0 3.841 0.613 -1.361 0.00 0.00 C+0 HETATM 13 C UNK 0 2.337 0.345 -1.468 0.00 0.00 C+0 HETATM 14 C UNK 0 2.031 -1.099 -1.359 0.00 0.00 C+0 HETATM 15 C UNK 0 0.572 -1.383 -1.475 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.198 -0.767 -0.388 0.00 0.00 C+0 HETATM 17 O UNK 0 0.278 -0.028 0.490 0.00 0.00 O+0 HETATM 18 O UNK 0 -1.555 -1.046 -0.350 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.351 -0.497 0.657 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.729 -1.021 0.453 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.068 -1.897 -0.538 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.341 -2.398 -0.701 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.681 -3.289 -1.712 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.724 -3.746 -2.658 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.326 -2.001 0.177 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.015 -1.117 1.186 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.708 -0.625 1.323 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.412 0.298 2.388 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.527 1.555 2.206 0.00 0.00 O+0 HETATM 30 O UNK 0 -7.018 -0.734 2.049 0.00 0.00 O+0 HETATM 31 C UNK 0 -8.327 -0.562 1.568 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.266 -0.948 2.722 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.498 0.922 1.275 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.875 1.200 0.764 0.00 0.00 C+0 HETATM 35 O UNK 0 -10.736 0.293 0.660 0.00 0.00 O+0 HETATM 36 C UNK 0 -10.195 2.544 0.391 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.370 2.890 -0.061 0.00 0.00 C+0 HETATM 38 C UNK 0 -12.469 1.922 -0.224 0.00 0.00 C+0 HETATM 39 C UNK 0 -11.675 4.309 -0.452 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.687 -1.402 0.387 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.768 -0.642 -0.806 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.718 -2.509 0.096 0.00 0.00 C+0 HETATM 43 H UNK 0 13.946 -1.094 0.399 0.00 0.00 H+0 HETATM 44 H UNK 0 14.822 0.318 -0.220 0.00 0.00 H+0 HETATM 45 H UNK 0 15.557 -0.778 1.082 0.00 0.00 H+0 HETATM 46 H UNK 0 14.415 0.230 2.782 0.00 0.00 H+0 HETATM 47 H UNK 0 14.375 1.654 1.636 0.00 0.00 H+0 HETATM 48 H UNK 0 12.299 -0.565 1.720 0.00 0.00 H+0 HETATM 49 H UNK 0 12.051 1.094 2.467 0.00 0.00 H+0 HETATM 50 H UNK 0 12.619 0.388 -0.491 0.00 0.00 H+0 HETATM 51 H UNK 0 12.523 2.058 0.141 0.00 0.00 H+0 HETATM 52 H UNK 0 10.255 1.595 1.014 0.00 0.00 H+0 HETATM 53 H UNK 0 10.334 -0.106 0.482 0.00 0.00 H+0 HETATM 54 H UNK 0 10.458 2.399 -1.302 0.00 0.00 H+0 HETATM 55 H UNK 0 10.508 0.737 -1.911 0.00 0.00 H+0 HETATM 56 H UNK 0 8.336 1.631 -2.213 0.00 0.00 H+0 HETATM 57 H UNK 0 8.166 1.994 -0.499 0.00 0.00 H+0 HETATM 58 H UNK 0 8.483 -0.619 -0.074 0.00 0.00 H+0 HETATM 59 H UNK 0 8.556 -0.761 -1.849 0.00 0.00 H+0 HETATM 60 H UNK 0 6.456 -1.418 -0.873 0.00 0.00 H+0 HETATM 61 H UNK 0 6.247 -0.136 -2.082 0.00 0.00 H+0 HETATM 62 H UNK 0 6.279 0.111 1.017 0.00 0.00 H+0 HETATM 63 H UNK 0 6.065 1.502 -0.089 0.00 0.00 H+0 HETATM 64 H UNK 0 4.152 -0.875 0.228 0.00 0.00 H+0 HETATM 65 H UNK 0 3.961 0.836 0.737 0.00 0.00 H+0 HETATM 66 H UNK 0 3.981 1.704 -1.454 0.00 0.00 H+0 HETATM 67 H UNK 0 4.272 0.143 -2.260 0.00 0.00 H+0 HETATM 68 H UNK 0 1.757 0.990 -0.832 0.00 0.00 H+0 HETATM 69 H UNK 0 2.088 0.651 -2.528 0.00 0.00 H+0 HETATM 70 H UNK 0 2.555 -1.691 -2.158 0.00 0.00 H+0 HETATM 71 H UNK 0 2.386 -1.563 -0.407 0.00 0.00 H+0 HETATM 72 H UNK 0 0.370 -2.496 -1.443 0.00 0.00 H+0 HETATM 73 H UNK 0 0.140 -0.961 -2.427 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.415 0.611 0.636 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.996 -0.788 1.690 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.273 -2.191 -1.212 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.413 -2.886 -3.318 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.178 -4.569 -3.244 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.805 -4.102 -2.146 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.092 -0.059 3.340 0.00 0.00 H+0 HETATM 81 H UNK 0 -10.222 -1.369 2.361 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.755 -1.741 3.304 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.407 -0.064 3.376 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.801 1.163 0.445 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.311 1.475 2.192 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.451 3.322 0.478 0.00 0.00 H+0 HETATM 87 H UNK 0 -12.679 1.479 0.789 0.00 0.00 H+0 HETATM 88 H UNK 0 -12.153 1.144 -0.931 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.402 2.432 -0.603 0.00 0.00 H+0 HETATM 90 H UNK 0 -12.112 4.881 0.380 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.796 4.840 -0.820 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.420 4.296 -1.289 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.688 -1.907 0.543 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.975 -1.341 -1.505 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.840 -3.387 0.797 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.919 -2.932 -0.911 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 52 53 CONECT 6 5 7 54 55 CONECT 7 6 8 56 57 CONECT 8 7 9 58 59 CONECT 9 8 10 60 61 CONECT 10 9 11 62 63 CONECT 11 10 12 64 65 CONECT 12 11 13 66 67 CONECT 13 12 14 68 69 CONECT 14 13 15 70 71 CONECT 15 14 16 72 73 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 74 75 CONECT 20 19 21 27 CONECT 21 20 22 76 CONECT 22 21 23 25 CONECT 23 22 24 CONECT 24 23 77 78 79 CONECT 25 22 26 42 CONECT 26 25 27 30 CONECT 27 26 28 20 CONECT 28 27 29 80 CONECT 29 28 CONECT 30 26 31 CONECT 31 30 32 33 40 CONECT 32 31 81 82 83 CONECT 33 31 34 84 85 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 86 CONECT 37 36 38 39 CONECT 38 37 87 88 89 CONECT 39 37 90 91 92 CONECT 40 31 41 42 93 CONECT 41 40 94 CONECT 42 40 25 95 96 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 6 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 9 CONECT 62 10 CONECT 63 10 CONECT 64 11 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 13 CONECT 69 13 CONECT 70 14 CONECT 71 14 CONECT 72 15 CONECT 73 15 CONECT 74 19 CONECT 75 19 CONECT 76 21 CONECT 77 24 CONECT 78 24 CONECT 79 24 CONECT 80 28 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 36 CONECT 87 38 CONECT 88 38 CONECT 89 38 CONECT 90 39 CONECT 91 39 CONECT 92 39 CONECT 93 40 CONECT 94 41 CONECT 95 42 CONECT 96 42 MASTER 0 0 0 0 0 0 0 0 96 0 194 0 END SMILES for NP0008024 (3-hydroxyhericenone F)[H]O[C@@]1([H])C([H])([H])C2=C(OC([H])([H])[H])C([H])=C(C(C([H])=O)=C2O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0008024 (3-hydroxyhericenone F)InChI=1S/C35H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(39)41-25-27-21-31(40-5)29-22-32(38)35(4,23-28(37)20-26(2)3)42-34(29)30(27)24-36/h20-21,24,32,38H,6-19,22-23,25H2,1-5H3/t32-,35-/m0/s1 3D Structure for NP0008024 (3-hydroxyhericenone F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H54O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 586.8100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 586.38695 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2S,3S)-8-formyl-3-hydroxy-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,3S)-8-formyl-3-hydroxy-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2C[C@H](O)[C@](C)(CC(=O)C=C(C)C)OC2=C1C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(39)41-25-27-21-31(40-5)29-22-32(38)35(4,23-28(37)20-26(2)3)42-34(29)30(27)24-36/h20-21,24,32,38H,6-19,22-23,25H2,1-5H3/t32-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VRVNUMYDBOJZOP-SHUZPENHSA-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 | NPA012294 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00056440 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24686269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 44588861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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