Showing NP-Card for 11-hydroxyamentadione-1'-methyl ether (NP0043333)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:46:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043333 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 11-hydroxyamentadione-1'-methyl ether | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 11-hydroxyamentadione-1'-methyl ether is found in Cystoseira usneoides. It was first documented in 2013 (Reyes, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043333 (11-hydroxyamentadione-1'-methyl ether)Mrv1652306212102463D 74 74 0 0 0 0 999 V2000 -4.0301 1.8208 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 1.2303 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.5127 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.1576 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.6180 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.4141 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -0.9464 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -1.6943 -3.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -1.5921 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.8743 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.6164 1.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2456 -1.6510 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -2.5677 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.8112 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.3566 3.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0543 -1.9807 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.7690 3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6302 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.0234 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.4336 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.3178 1.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9304 1.1863 0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2528 0.0839 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6848 0.0167 -2.1802 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1888 -0.1732 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.2678 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.1165 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.8632 -3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.5172 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.5431 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.9922 -2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0280 -5.4610 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -5.3237 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -5.7057 -3.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 1.0749 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 2.6152 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 2.2700 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.9347 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 3.2164 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.8298 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.8984 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.2446 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.6619 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -2.6299 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -1.1322 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.7824 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -3.9602 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -4.6945 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -3.7717 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.5673 4.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -3.2692 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -0.1950 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.0908 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.4263 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -0.9532 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 2.0929 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 1.6882 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.9819 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.1529 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.8811 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 0.2469 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -0.3274 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.0368 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.7158 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 1.0606 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.6628 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.3424 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -4.9223 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -5.3195 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -6.5337 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -4.8103 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -5.0555 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.4020 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -6.6554 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 24 27 1 0 0 0 0 10 3 2 0 0 0 0 3 4 1 0 0 0 0 27 28 2 0 0 0 0 7 8 1 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 31 32 1 0 0 0 0 3 2 1 0 0 0 0 27 29 1 0 0 0 0 2 1 1 0 0 0 0 31 33 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 31 34 1 0 0 0 0 12 13 2 0 0 0 0 29 30 2 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 15 16 1 0 0 0 0 4 6 2 0 0 0 0 16 18 1 0 0 0 0 30 31 1 0 0 0 0 18 19 2 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 19 21 1 0 0 0 0 7 9 2 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 6 41 1 0 0 0 0 9 43 1 0 0 0 0 8 42 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 26 65 1 0 0 0 0 M END 3D MOL for NP0043333 (11-hydroxyamentadione-1'-methyl ether)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 -4.0301 1.8208 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 1.2303 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.5127 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.1576 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.6180 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.4141 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -0.9464 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -1.6943 -3.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -1.5921 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.8743 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.6164 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -1.6510 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -2.5677 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.8112 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.3566 3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.9807 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.7690 3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6302 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.0234 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.4336 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.3178 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.1863 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 0.0839 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 0.0167 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.1732 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.2678 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.1165 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.8632 -3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.5172 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.5431 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.9922 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -5.4610 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -5.3237 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -5.7057 -3.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 1.0749 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 2.6152 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 2.2700 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.9347 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 3.2164 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.8298 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.8984 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.2446 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.6619 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -2.6299 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -1.1322 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.7824 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -3.9602 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -4.6945 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -3.7717 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.5673 4.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -3.2692 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -0.1950 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.0908 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.4263 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -0.9532 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 2.0929 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 1.6882 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.9819 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.1529 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.8811 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 0.2469 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -0.3274 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.0368 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.7158 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 1.0606 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.6628 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.3424 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -4.9223 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -5.3195 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -6.5337 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -4.8103 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -5.0555 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.4020 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -6.6554 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 24 27 1 0 10 3 2 0 3 4 1 0 27 28 2 0 7 8 1 0 22 23 1 0 4 5 1 0 31 32 1 0 3 2 1 0 27 29 1 0 2 1 1 0 31 33 1 0 10 11 1 0 21 22 1 0 11 12 1 0 31 34 1 0 12 13 2 0 29 30 2 0 13 15 1 0 23 24 1 0 15 16 1 0 4 6 2 0 16 18 1 0 30 31 1 0 18 19 2 0 6 7 1 0 13 14 1 0 16 17 2 0 19 21 1 0 7 9 2 0 19 20 1 0 24 25 1 0 24 26 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 29 66 1 0 30 67 1 0 25 62 1 0 25 63 1 0 25 64 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 6 41 1 0 9 43 1 0 8 42 1 0 5 38 1 0 5 39 1 0 5 40 1 0 1 35 1 0 1 36 1 0 1 37 1 0 11 44 1 0 11 45 1 0 12 46 1 0 15 50 1 0 15 51 1 0 18 52 1 0 14 47 1 0 14 48 1 0 14 49 1 0 20 53 1 0 20 54 1 0 20 55 1 0 26 65 1 0 M END 3D SDF for NP0043333 (11-hydroxyamentadione-1'-methyl ether)Mrv1652306212102463D 74 74 0 0 0 0 999 V2000 -4.0301 1.8208 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 1.2303 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.5127 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.1576 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.6180 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.4141 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -0.9464 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -1.6943 -3.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -1.5921 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.8743 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.6164 1.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2456 -1.6510 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -2.5677 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.8112 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.3566 3.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0543 -1.9807 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.7690 3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6302 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.0234 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.4336 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.3178 1.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9304 1.1863 0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2528 0.0839 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6848 0.0167 -2.1802 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1888 -0.1732 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.2678 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.1165 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.8632 -3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.5172 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.5431 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.9922 -2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0280 -5.4610 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -5.3237 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -5.7057 -3.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 1.0749 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 2.6152 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 2.2700 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.9347 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 3.2164 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.8298 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.8984 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.2446 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.6619 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -2.6299 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -1.1322 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.7824 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -3.9602 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -4.6945 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -3.7717 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.5673 4.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -3.2692 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -0.1950 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.0908 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.4263 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -0.9532 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 2.0929 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 1.6882 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.9819 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.1529 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.8811 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 0.2469 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -0.3274 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.0368 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.7158 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 1.0606 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.6628 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.3424 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -4.9223 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -5.3195 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -6.5337 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -4.8103 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -5.0555 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.4020 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -6.6554 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 24 27 1 0 0 0 0 10 3 2 0 0 0 0 3 4 1 0 0 0 0 27 28 2 0 0 0 0 7 8 1 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 31 32 1 0 0 0 0 3 2 1 0 0 0 0 27 29 1 0 0 0 0 2 1 1 0 0 0 0 31 33 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 31 34 1 0 0 0 0 12 13 2 0 0 0 0 29 30 2 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 15 16 1 0 0 0 0 4 6 2 0 0 0 0 16 18 1 0 0 0 0 30 31 1 0 0 0 0 18 19 2 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 19 21 1 0 0 0 0 7 9 2 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 6 41 1 0 0 0 0 9 43 1 0 0 0 0 8 42 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 18 52 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 26 65 1 0 0 0 0 M END > <DATABASE_ID> NP0043333 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15+,20-10+/t28-/m0/s1 > <INCHI_KEY> XCPRSBVYFBCRJC-FIMZAEKNSA-N > <FORMULA> C28H40O6 > <MOLECULAR_WEIGHT> 472.622 > <EXACT_MASS> 472.282489008 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 51.56389779976939 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6E,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <ALOGPS_LOGP> 4.19 > <JCHEM_LOGP> 5.502906234333334 > <ALOGPS_LOGS> -5.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.263700855844363 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.996268446929383 > <JCHEM_PKA_STRONGEST_BASIC> -2.806205435864075 > <JCHEM_POLAR_SURFACE_AREA> 104.06000000000002 > <JCHEM_REFRACTIVITY> 139.18569999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6E,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043333 (11-hydroxyamentadione-1'-methyl ether)RDKit 3D 74 74 0 0 0 0 0 0 0 0999 V2000 -4.0301 1.8208 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 1.2303 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.5127 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.1576 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.6180 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.4141 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -0.9464 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -1.6943 -3.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -1.5921 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.8743 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.6164 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -1.6510 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -2.5677 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.8112 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.3566 3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.9807 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.7690 3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.6302 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.0234 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.4336 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.3178 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.1863 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 0.0839 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 0.0167 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.1732 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.2678 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.1165 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.8632 -3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.5172 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.5431 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.9922 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -5.4610 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -5.3237 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -5.7057 -3.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 1.0749 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 2.6152 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 2.2700 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 2.9347 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 3.2164 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.8298 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.8984 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.2446 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -2.6619 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -2.6299 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -1.1322 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.7824 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -3.9602 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -4.6945 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -3.7717 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.5673 4.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -3.2692 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -0.1950 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.0908 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.4263 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -0.9532 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 2.0929 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 1.6882 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.9819 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.1529 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.8811 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 0.2469 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -0.3274 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.0368 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.7158 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 1.0606 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.6628 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.3424 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -4.9223 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -5.3195 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -6.5337 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -4.8103 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -5.0555 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -6.4020 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -6.6554 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 24 27 1 0 10 3 2 0 3 4 1 0 27 28 2 0 7 8 1 0 22 23 1 0 4 5 1 0 31 32 1 0 3 2 1 0 27 29 1 0 2 1 1 0 31 33 1 0 10 11 1 0 21 22 1 0 11 12 1 0 31 34 1 0 12 13 2 0 29 30 2 0 13 15 1 0 23 24 1 0 15 16 1 0 4 6 2 0 16 18 1 0 30 31 1 0 18 19 2 0 6 7 1 0 13 14 1 0 16 17 2 0 19 21 1 0 7 9 2 0 19 20 1 0 24 25 1 0 24 26 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 29 66 1 0 30 67 1 0 25 62 1 0 25 63 1 0 25 64 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 34 74 1 0 6 41 1 0 9 43 1 0 8 42 1 0 5 38 1 0 5 39 1 0 5 40 1 0 1 35 1 0 1 36 1 0 1 37 1 0 11 44 1 0 11 45 1 0 12 46 1 0 15 50 1 0 15 51 1 0 18 52 1 0 14 47 1 0 14 48 1 0 14 49 1 0 20 53 1 0 20 54 1 0 20 55 1 0 26 65 1 0 M END PDB for NP0043333 (11-hydroxyamentadione-1'-methyl ether)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.030 1.821 0.927 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.739 1.230 1.091 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.402 0.513 -0.032 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.741 1.158 -1.092 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.394 2.618 -1.047 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.414 0.414 -2.233 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.696 -0.946 -2.282 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.354 -1.694 -3.370 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.304 -1.592 -1.213 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.650 -0.874 -0.059 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.217 -1.616 1.131 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.246 -1.651 2.282 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.291 -2.568 2.543 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.049 -3.811 1.731 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.336 -2.357 3.700 0.00 0.00 C+0 HETATM 16 C UNK 0 1.054 -1.981 3.199 0.00 0.00 C+0 HETATM 17 O UNK 0 1.996 -2.769 3.269 0.00 0.00 O+0 HETATM 18 C UNK 0 1.202 -0.630 2.565 0.00 0.00 C+0 HETATM 19 C UNK 0 2.356 0.023 2.325 0.00 0.00 C+0 HETATM 20 C UNK 0 3.718 -0.434 2.771 0.00 0.00 C+0 HETATM 21 C UNK 0 2.329 1.318 1.532 0.00 0.00 C+0 HETATM 22 C UNK 0 2.930 1.186 0.123 0.00 0.00 C+0 HETATM 23 C UNK 0 2.253 0.084 -0.705 0.00 0.00 C+0 HETATM 24 C UNK 0 2.685 0.017 -2.180 0.00 0.00 C+0 HETATM 25 C UNK 0 4.189 -0.173 -2.365 0.00 0.00 C+0 HETATM 26 O UNK 0 2.334 1.268 -2.792 0.00 0.00 O+0 HETATM 27 C UNK 0 1.920 -1.117 -2.914 0.00 0.00 C+0 HETATM 28 O UNK 0 1.208 -0.863 -3.893 0.00 0.00 O+0 HETATM 29 C UNK 0 2.068 -2.517 -2.410 0.00 0.00 C+0 HETATM 30 C UNK 0 1.458 -3.543 -3.024 0.00 0.00 C+0 HETATM 31 C UNK 0 1.466 -4.992 -2.611 0.00 0.00 C+0 HETATM 32 C UNK 0 0.028 -5.461 -2.367 0.00 0.00 C+0 HETATM 33 C UNK 0 2.336 -5.324 -1.394 0.00 0.00 C+0 HETATM 34 O UNK 0 1.992 -5.706 -3.730 0.00 0.00 O+0 HETATM 35 H UNK 0 -4.789 1.075 0.666 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.009 2.615 0.175 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.314 2.270 1.884 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.143 2.935 -0.029 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.232 3.216 -1.414 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.516 2.830 -1.667 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.924 0.898 -3.075 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.609 -1.245 -3.825 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.484 -2.662 -1.278 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.521 -2.630 0.846 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.145 -1.132 1.458 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.326 -0.782 2.936 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.787 -3.960 0.940 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.085 -4.694 2.377 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.064 -3.772 1.254 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.677 -1.567 4.382 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.263 -3.269 4.303 0.00 0.00 H+0 HETATM 52 H UNK 0 0.264 -0.195 2.230 0.00 0.00 H+0 HETATM 53 H UNK 0 3.681 -1.091 3.643 0.00 0.00 H+0 HETATM 54 H UNK 0 4.329 0.426 3.067 0.00 0.00 H+0 HETATM 55 H UNK 0 4.232 -0.953 1.956 0.00 0.00 H+0 HETATM 56 H UNK 0 2.871 2.093 2.088 0.00 0.00 H+0 HETATM 57 H UNK 0 1.299 1.688 1.436 0.00 0.00 H+0 HETATM 58 H UNK 0 4.004 0.982 0.205 0.00 0.00 H+0 HETATM 59 H UNK 0 2.829 2.153 -0.384 0.00 0.00 H+0 HETATM 60 H UNK 0 2.440 -0.881 -0.223 0.00 0.00 H+0 HETATM 61 H UNK 0 1.169 0.247 -0.666 0.00 0.00 H+0 HETATM 62 H UNK 0 4.431 -0.327 -3.424 0.00 0.00 H+0 HETATM 63 H UNK 0 4.564 -1.037 -1.807 0.00 0.00 H+0 HETATM 64 H UNK 0 4.746 0.716 -2.051 0.00 0.00 H+0 HETATM 65 H UNK 0 2.081 1.061 -3.714 0.00 0.00 H+0 HETATM 66 H UNK 0 2.674 -2.663 -1.525 0.00 0.00 H+0 HETATM 67 H UNK 0 0.873 -3.342 -3.922 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.437 -4.922 -1.534 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.593 -5.319 -3.260 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.001 -6.534 -2.142 0.00 0.00 H+0 HETATM 71 H UNK 0 1.989 -4.810 -0.491 0.00 0.00 H+0 HETATM 72 H UNK 0 3.384 -5.056 -1.571 0.00 0.00 H+0 HETATM 73 H UNK 0 2.330 -6.402 -1.195 0.00 0.00 H+0 HETATM 74 H UNK 0 1.919 -6.655 -3.538 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 3 1 CONECT 3 10 4 2 CONECT 4 3 5 6 CONECT 5 4 38 39 40 CONECT 6 4 7 41 CONECT 7 8 6 9 CONECT 8 7 42 CONECT 9 10 7 43 CONECT 10 9 3 11 CONECT 11 10 12 44 45 CONECT 12 11 13 46 CONECT 13 12 15 14 CONECT 14 13 47 48 49 CONECT 15 13 16 50 51 CONECT 16 15 18 17 CONECT 17 16 CONECT 18 16 19 52 CONECT 19 18 21 20 CONECT 20 19 53 54 55 CONECT 21 22 19 56 57 CONECT 22 23 21 58 59 CONECT 23 22 24 60 61 CONECT 24 27 23 25 26 CONECT 25 24 62 63 64 CONECT 26 24 65 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 66 CONECT 30 29 31 67 CONECT 31 32 33 34 30 CONECT 32 31 68 69 70 CONECT 33 31 71 72 73 CONECT 34 31 74 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 5 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 8 CONECT 43 9 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 18 CONECT 53 20 CONECT 54 20 CONECT 55 20 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 29 CONECT 67 30 CONECT 68 32 CONECT 69 32 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 33 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 148 0 END SMILES for NP0043333 (11-hydroxyamentadione-1'-methyl ether)[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043333 (11-hydroxyamentadione-1'-methyl ether)InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15+,20-10+/t28-/m0/s1 3D Structure for NP0043333 (11-hydroxyamentadione-1'-methyl ether) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.6220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6E,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6E,11S,13E)-11,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O6/c1-19(9-8-13-28(6,33)25(31)12-14-27(4,5)32)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)34-7/h10,12,14-15,17-18,30,32-33H,8-9,11,13,16H2,1-7H3/b14-12+,19-15+,20-10+/t28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XCPRSBVYFBCRJC-FIMZAEKNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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