Showing NP-Card for Antroquinonol P (NP0016967)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:48:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016967 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antroquinonol P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antroquinonol P is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2017 (PMID: 28898082). Based on a literature review very few articles have been published on (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016967 (Antroquinonol P)Mrv1652306242104193D 68 68 0 0 0 0 999 V2000 8.1931 0.9498 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 0.7199 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.5689 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.5443 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -1.5666 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -2.9147 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7370 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6413 -1.9296 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.4254 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4122 0.4267 -1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4684 -0.6633 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.4180 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.9998 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.5482 -1.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8369 -1.7620 -0.7586 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7903 -0.6335 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.0057 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.4148 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 1.1073 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1054 0.9231 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7497 0.7583 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -0.2111 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 0.0076 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 1.3859 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -1.1653 -0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1796 -1.1099 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 1.7773 0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2833 2.1076 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.6543 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 2.3932 -1.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 1.8895 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 1.1205 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 0.0881 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -3.3329 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -3.1328 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 -3.4341 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.9433 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.0251 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.4961 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.4252 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.4435 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.7041 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 1.4962 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 1.1007 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 1.6061 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.4920 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.5185 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.6443 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -2.0505 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -0.3477 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -0.5049 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.4340 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 0.3167 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 1.3059 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.0348 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 1.8331 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 0.2801 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.2216 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 2.0291 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 1.2956 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 1.8448 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 -1.1061 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 -2.1053 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -0.2601 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 2.5242 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 1.9422 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 1.4292 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 3.1636 1.8986 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 3 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 1 0 0 0 8 38 1 0 0 0 0 9 39 1 1 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 1 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END 3D MOL for NP0016967 (Antroquinonol P)RDKit 3D 68 68 0 0 0 0 0 0 0 0999 V2000 8.1931 0.9498 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 0.7199 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.5689 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.5443 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -1.5666 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -2.9147 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7370 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6413 -1.9296 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.4254 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4122 0.4267 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -0.6633 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.4180 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.9998 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.5482 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -1.7620 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.6335 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.0057 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.4148 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 1.1073 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.9231 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7497 0.7583 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -0.2111 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 0.0076 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 1.3859 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -1.1653 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1796 -1.1099 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 1.7773 0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2833 2.1076 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.6543 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 2.3932 -1.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 1.8895 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 1.1205 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 0.0881 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -3.3329 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -3.1328 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 -3.4341 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.9433 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.0251 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.4961 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.4252 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.4435 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.7041 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 1.4962 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 1.1007 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 1.6061 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.4920 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.5185 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.6443 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -2.0505 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -0.3477 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -0.5049 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.4340 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 0.3167 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 1.3059 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.0348 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 1.8331 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 0.2801 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.2216 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 2.0291 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 1.2956 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 1.8448 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 -1.1061 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 -2.1053 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -0.2601 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 2.5242 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 1.9422 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 1.4292 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 3.1636 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 9 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 3 1 0 1 31 1 0 1 32 1 0 1 33 1 0 6 34 1 0 6 35 1 0 6 36 1 0 7 37 1 1 8 38 1 0 9 39 1 1 10 40 1 0 10 41 1 0 11 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 1 21 57 1 0 22 58 1 0 24 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 27 65 1 6 28 66 1 0 28 67 1 0 28 68 1 0 M END 3D SDF for NP0016967 (Antroquinonol P)Mrv1652306242104193D 68 68 0 0 0 0 999 V2000 8.1931 0.9498 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 0.7199 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.5689 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.5443 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -1.5666 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -2.9147 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7370 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6413 -1.9296 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.4254 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4122 0.4267 -1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4684 -0.6633 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.4180 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.9998 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.5482 -1.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8369 -1.7620 -0.7586 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7903 -0.6335 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.0057 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.4148 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 1.1073 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1054 0.9231 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7497 0.7583 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -0.2111 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 0.0076 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 1.3859 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -1.1653 -0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1796 -1.1099 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 1.7773 0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2833 2.1076 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.6543 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 2.3932 -1.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 1.8895 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 1.1205 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 0.0881 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -3.3329 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -3.1328 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 -3.4341 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.9433 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.0251 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.4961 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.4252 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.4435 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.7041 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 1.4962 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 1.1007 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 1.6061 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.4920 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.5185 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.6443 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -2.0505 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -0.3477 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -0.5049 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.4340 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 0.3167 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 1.3059 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.0348 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 1.8331 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 0.2801 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.2216 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 2.0291 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 1.2956 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 1.8448 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 -1.1061 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 -2.1053 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -0.2601 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 2.5242 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 1.9422 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 1.4292 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 3.1636 1.8986 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 3 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 1 0 0 0 8 38 1 0 0 0 0 9 39 1 1 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 1 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <DATABASE_ID> NP0016967 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C(=C(/[H])[C@@]([H])(O[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]1([H])[C@@]([H])(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H38O6/c1-15(8-7-9-16(2)12-19(26)13-17(3)14-25)10-11-20-18(4)21(27)23(29-5)24(30-6)22(20)28/h9-10,13,18-20,22,25-26,28H,7-8,11-12,14H2,1-6H3/b15-10+,16-9+,17-13+/t18-,19+,20-,22-/m1/s1 > <INCHI_KEY> CDFHJGSGTIXSQV-XAPVIXHLSA-N > <FORMULA> C24H38O6 > <MOLECULAR_WEIGHT> 422.562 > <EXACT_MASS> 422.266838944 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 47.87772066223535 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R,5R,6R)-5-[(2E,6E,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one > <ALOGPS_LOGP> 2.63 > <JCHEM_LOGP> 2.222307926666665 > <ALOGPS_LOGS> -4.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.676472787168827 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.481994586594013 > <JCHEM_PKA_STRONGEST_BASIC> -2.730950497895094 > <JCHEM_POLAR_SURFACE_AREA> 96.22 > <JCHEM_REFRACTIVITY> 123.36139999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.15e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,5R,6R)-5-[(2E,6E,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016967 (Antroquinonol P)RDKit 3D 68 68 0 0 0 0 0 0 0 0999 V2000 8.1931 0.9498 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 0.7199 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 0.5689 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.5443 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -1.5666 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -2.9147 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.7370 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6413 -1.9296 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.4254 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4122 0.4267 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -0.6633 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.4180 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.9998 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.5482 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -1.7620 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.6335 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.0057 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.4148 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 1.1073 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.9231 1.4932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7497 0.7583 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -0.2111 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 0.0076 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 1.3859 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -1.1653 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1796 -1.1099 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 1.7773 0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2833 2.1076 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.6543 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 2.3932 -1.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9019 1.8895 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 1.1205 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 0.0881 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -3.3329 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -3.1328 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 -3.4341 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.9433 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.0251 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.4961 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.4252 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.4435 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.7041 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 1.4962 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 1.1007 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 1.6061 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.4920 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.5185 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.6443 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -2.0505 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -0.3477 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -0.5049 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.4340 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 0.3167 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 1.3059 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.0348 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 1.8331 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 0.2801 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.2216 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 2.0291 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 1.2956 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 1.8448 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 -1.1061 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 -2.1053 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 -0.2601 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 2.5242 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 1.9422 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 1.4292 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 3.1636 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 9 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 3 1 0 1 31 1 0 1 32 1 0 1 33 1 0 6 34 1 0 6 35 1 0 6 36 1 0 7 37 1 1 8 38 1 0 9 39 1 1 10 40 1 0 10 41 1 0 11 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 1 21 57 1 0 22 58 1 0 24 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 27 65 1 6 28 66 1 0 28 67 1 0 28 68 1 0 M END PDB for NP0016967 (Antroquinonol P)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 8.193 0.950 0.586 0.00 0.00 C+0 HETATM 2 O UNK 0 7.330 0.720 -0.535 0.00 0.00 O+0 HETATM 3 C UNK 0 5.960 0.569 -0.283 0.00 0.00 C+0 HETATM 4 C UNK 0 5.451 -0.544 0.254 0.00 0.00 C+0 HETATM 5 O UNK 0 6.331 -1.567 0.564 0.00 0.00 O+0 HETATM 6 C UNK 0 6.199 -2.915 0.270 0.00 0.00 C+0 HETATM 7 C UNK 0 4.003 -0.737 0.531 0.00 0.00 C+0 HETATM 8 O UNK 0 3.641 -1.930 -0.055 0.00 0.00 O+0 HETATM 9 C UNK 0 3.137 0.425 0.242 0.00 0.00 C+0 HETATM 10 C UNK 0 2.412 0.427 -1.066 0.00 0.00 C+0 HETATM 11 C UNK 0 1.468 -0.663 -1.302 0.00 0.00 C+0 HETATM 12 C UNK 0 0.154 -0.418 -1.499 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.278 1.000 -1.464 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.735 -1.548 -1.738 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.837 -1.762 -0.759 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.790 -0.634 -0.635 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.002 0.006 0.514 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.262 -0.415 1.732 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.956 1.107 0.556 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.105 0.923 1.493 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.750 0.758 2.808 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.976 -0.211 1.023 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.064 0.008 0.306 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.499 1.386 -0.083 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.876 -1.165 -0.124 0.00 0.00 C+0 HETATM 26 O UNK 0 -9.180 -1.110 0.365 0.00 0.00 O+0 HETATM 27 C UNK 0 3.864 1.777 0.315 0.00 0.00 C+0 HETATM 28 C UNK 0 4.283 2.108 1.712 0.00 0.00 C+0 HETATM 29 C UNK 0 5.046 1.654 -0.612 0.00 0.00 C+0 HETATM 30 O UNK 0 5.256 2.393 -1.578 0.00 0.00 O+0 HETATM 31 H UNK 0 7.902 1.890 1.123 0.00 0.00 H+0 HETATM 32 H UNK 0 9.223 1.121 0.216 0.00 0.00 H+0 HETATM 33 H UNK 0 8.140 0.088 1.292 0.00 0.00 H+0 HETATM 34 H UNK 0 5.300 -3.333 0.729 0.00 0.00 H+0 HETATM 35 H UNK 0 6.265 -3.133 -0.817 0.00 0.00 H+0 HETATM 36 H UNK 0 7.079 -3.434 0.728 0.00 0.00 H+0 HETATM 37 H UNK 0 3.969 -0.943 1.651 0.00 0.00 H+0 HETATM 38 H UNK 0 4.151 -2.025 -0.920 0.00 0.00 H+0 HETATM 39 H UNK 0 2.380 0.496 1.072 0.00 0.00 H+0 HETATM 40 H UNK 0 3.204 0.425 -1.858 0.00 0.00 H+0 HETATM 41 H UNK 0 1.937 1.444 -1.184 0.00 0.00 H+0 HETATM 42 H UNK 0 1.821 -1.704 -1.333 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.057 1.496 -0.497 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.387 1.101 -1.609 0.00 0.00 H+0 HETATM 45 H UNK 0 0.245 1.606 -2.254 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.120 -2.492 -1.777 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.218 -1.519 -2.752 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.428 -2.644 -1.148 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.474 -2.050 0.255 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.318 -0.348 -1.544 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.168 -0.505 1.550 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.608 -1.434 2.001 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.369 0.317 2.559 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.347 1.306 -0.460 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.392 2.035 0.839 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.739 1.833 1.429 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.491 0.280 3.278 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.703 -1.222 1.278 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.662 2.029 -0.383 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.170 1.296 -0.957 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.091 1.845 0.742 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.910 -1.106 -1.251 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.378 -2.105 0.115 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.418 -0.260 0.776 0.00 0.00 H+0 HETATM 65 H UNK 0 3.200 2.524 -0.124 0.00 0.00 H+0 HETATM 66 H UNK 0 5.376 1.942 1.867 0.00 0.00 H+0 HETATM 67 H UNK 0 3.763 1.429 2.436 0.00 0.00 H+0 HETATM 68 H UNK 0 4.073 3.164 1.899 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 CONECT 3 2 4 29 CONECT 4 3 5 7 CONECT 5 4 6 CONECT 6 5 34 35 36 CONECT 7 4 8 9 37 CONECT 8 7 38 CONECT 9 7 10 27 39 CONECT 10 9 11 40 41 CONECT 11 10 12 42 CONECT 12 11 13 14 CONECT 13 12 43 44 45 CONECT 14 12 15 46 47 CONECT 15 14 16 48 49 CONECT 16 15 17 50 CONECT 17 16 18 19 CONECT 18 17 51 52 53 CONECT 19 17 20 54 55 CONECT 20 19 21 22 56 CONECT 21 20 57 CONECT 22 20 23 58 CONECT 23 22 24 25 CONECT 24 23 59 60 61 CONECT 25 23 26 62 63 CONECT 26 25 64 CONECT 27 9 28 29 65 CONECT 28 27 66 67 68 CONECT 29 27 30 3 CONECT 30 29 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 6 CONECT 35 6 CONECT 36 6 CONECT 37 7 CONECT 38 8 CONECT 39 9 CONECT 40 10 CONECT 41 10 CONECT 42 11 CONECT 43 13 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 16 CONECT 51 18 CONECT 52 18 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 22 CONECT 59 24 CONECT 60 24 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 28 MASTER 0 0 0 0 0 0 0 0 68 0 136 0 END SMILES for NP0016967 (Antroquinonol P)[H]OC([H])([H])C(=C(/[H])[C@@]([H])(O[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]1([H])[C@@]([H])(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0016967 (Antroquinonol P)InChI=1S/C24H38O6/c1-15(8-7-9-16(2)12-19(26)13-17(3)14-25)10-11-20-18(4)21(27)23(29-5)24(30-6)22(20)28/h9-10,13,18-20,22,25-26,28H,7-8,11-12,14H2,1-6H3/b15-10+,16-9+,17-13+/t18-,19+,20-,22-/m1/s1 3D Structure for NP0016967 (Antroquinonol P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H38O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 422.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 422.26684 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,5R,6R)-5-[(2E,6E,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,5R,6R)-5-[(2E,6E,9S,10E)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(OC)C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H38O6/c1-15(8-7-9-16(2)12-19(26)13-17(3)14-25)10-11-20-18(4)21(27)23(29-5)24(30-6)22(20)28/h9-10,13,18-20,22,25-26,28H,7-8,11-12,14H2,1-6H3/t18-,19+,20-,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CDFHJGSGTIXSQV-XAPVIXHLSA-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 | NPA022426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589777 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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