Showing NP-Card for 2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione (NP0291636)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-09 22:48:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-09 22:48:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0291636 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione is found in Ardisia gigantifolia. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)Mrv1652309102200482D 50 51 0 0 0 0 999 V2000 -24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -2.0625 0.0000 O 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 2 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 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 25 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 M END 3D MOL for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)RDKit 3D 120121 0 0 0 0 0 0 0 0999 V2000 -12.5164 1.2102 3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4441 1.3256 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0402 1.8189 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0780 0.8721 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5893 -0.5299 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4943 -0.4649 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9564 -1.7696 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7048 -2.1084 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7122 -1.1794 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 -0.8963 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5547 0.0370 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4932 0.2359 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 1.1263 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 0.6046 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -0.7229 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 -0.6971 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -1.1277 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -1.0715 -3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -1.5117 -4.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -0.5616 -3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -0.1286 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.3873 -1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.2004 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.2779 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.5583 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -2.0044 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.7891 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.3479 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -3.1927 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -2.8445 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -1.4155 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -1.0881 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 0.3147 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6927 0.6783 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 -0.2176 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9622 0.1568 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1773 -0.7057 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7409 -0.6169 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1606 0.7803 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 1.3132 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5764 2.7263 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6345 3.3325 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -0.0268 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -0.8535 3.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 1.3811 2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.8686 4.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 2.2325 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 3.6867 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 1.7032 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 2.5096 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4304 1.7172 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1930 1.7048 4.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7746 0.1693 3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9156 0.3658 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7070 2.0868 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5299 2.7988 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2612 2.1000 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9107 0.8445 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4846 1.3066 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4258 -1.1908 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2059 -0.9066 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0409 -0.0946 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8063 0.3306 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6575 -2.5180 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3597 -3.1324 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0930 -0.3088 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1989 -1.7865 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9495 -0.3861 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 -1.8332 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1552 -0.4531 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 0.9978 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -0.7449 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0144 0.7807 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 2.1195 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 1.2215 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 1.3457 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.4381 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -1.3799 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -1.1383 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -1.5394 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 -0.8466 -5.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.5121 -4.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.4856 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -2.4344 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -2.1997 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.7856 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -3.8462 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -1.2732 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -2.6150 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -3.0971 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -4.2657 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 -3.4680 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 -3.0633 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -1.2221 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -0.7212 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 -1.8236 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -1.1454 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 1.0510 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 1.7726 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -0.0210 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 -1.2773 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6519 0.0045 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1891 1.2355 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8174 -1.7669 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9029 -0.4984 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9796 -0.9515 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5995 -1.3245 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5366 0.7510 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 1.4284 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8823 1.3276 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 0.6526 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6665 3.3497 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 2.6412 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2068 3.5738 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0110 4.2545 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4811 2.6480 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.9591 4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 3.8337 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 4.0774 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 4.2488 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 42 41 1 0 41 40 1 0 40 39 1 0 39 38 1 0 38 37 1 0 37 36 1 0 36 35 1 0 35 34 1 0 34 33 2 0 33 32 1 0 32 31 1 0 31 30 1 0 30 29 1 0 29 28 1 0 28 27 1 0 27 26 1 0 26 25 1 0 25 24 2 0 24 49 1 0 49 50 2 0 49 47 1 0 47 48 1 0 47 45 2 0 45 46 1 0 45 43 1 0 43 44 2 0 24 23 1 0 23 21 2 0 21 22 1 0 21 20 1 0 20 18 2 0 18 19 1 0 18 17 1 0 17 16 2 0 16 15 1 0 15 14 1 0 14 13 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 2 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 43 25 1 0 16 23 1 0 42114 1 0 42115 1 0 42116 1 0 41112 1 0 41113 1 0 40110 1 0 40111 1 0 39108 1 0 39109 1 0 38106 1 0 38107 1 0 37104 1 0 37105 1 0 36102 1 0 36103 1 0 35100 1 0 35101 1 0 34 99 1 0 33 98 1 0 32 96 1 0 32 97 1 0 31 94 1 0 31 95 1 0 30 92 1 0 30 93 1 0 29 90 1 0 29 91 1 0 28 88 1 0 28 89 1 0 27 86 1 0 27 87 1 0 26 84 1 0 26 85 1 0 48118 1 0 48119 1 0 48120 1 0 46117 1 0 22 83 1 0 20 82 1 0 19 81 1 0 17 80 1 0 15 78 1 0 15 79 1 0 14 76 1 0 14 77 1 0 13 74 1 0 13 75 1 0 12 72 1 0 12 73 1 0 11 70 1 0 11 71 1 0 10 68 1 0 10 69 1 0 9 66 1 0 9 67 1 0 8 65 1 0 7 64 1 0 6 62 1 0 6 63 1 0 5 60 1 0 5 61 1 0 4 58 1 0 4 59 1 0 3 56 1 0 3 57 1 0 2 54 1 0 2 55 1 0 1 51 1 0 1 52 1 0 1 53 1 0 M END 3D SDF for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)Mrv1652309102200482D 50 51 0 0 0 0 999 V2000 -24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4341 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5762 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -2.0625 0.0000 O 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 2 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 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 25 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 M END > <DATABASE_ID> NP0291636 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCC\C=C/CCCCCCCC1=C(C(=O)C(C)=C(O)C1=O)C1=C(O)C=C(O)C=C1CCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-47,49H,4-14,16,20-33H2,1-3H3/b17-15-,19-18- > <INCHI_KEY> PXOOEFPNTQISDV-FESQGUELSA-N > <FORMULA> C45H70O5 > <MOLECULAR_WEIGHT> 691.05 > <EXACT_MASS> 690.522325354 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 120 > <JCHEM_AVERAGE_POLARIZABILITY> 86.75495352036037 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl}-3-[(8Z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione > <JCHEM_LOGP> 15.484152286666665 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.546724335738238 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.775563797678065 > <JCHEM_PKA_STRONGEST_BASIC> -5.201435563041962 > <JCHEM_POLAR_SURFACE_AREA> 94.83000000000001 > <JCHEM_REFRACTIVITY> 215.42870000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-{2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl}-3-[(8Z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)PDB for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)HEADER PROTEIN 10-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-22 0 HETATM 1 C UNK 0 -45.345 -4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -44.011 -3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -42.678 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -41.344 -3.850 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -40.010 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -38.677 -3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -37.343 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -36.009 -3.850 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -36.009 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -34.676 -1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -33.342 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -32.008 -1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -30.675 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -29.341 -1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -28.007 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -26.674 -1.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -26.674 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -25.340 0.770 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -25.340 2.310 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -24.006 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -24.006 -1.540 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -22.673 -2.310 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -25.340 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -25.340 -3.850 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -22.673 -3.850 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -20.005 -3.850 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -17.338 -3.850 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -14.670 -3.850 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.003 -3.850 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.669 -1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.002 -1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.335 -1.540 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -24.006 -6.160 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -22.673 -6.930 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -25.340 -6.930 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -25.340 -8.470 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -26.674 -6.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -28.007 -6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -28.007 -3.850 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 23 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 16 24 CONECT 24 23 25 49 CONECT 25 24 26 43 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 CONECT 43 25 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 24 50 CONECT 50 49 MASTER 0 0 0 0 0 0 0 0 50 0 102 0 END 3D PDB for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)SMILES for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)CCCCCCCC\C=C/CCCCCCCC1=C(C(=O)C(C)=C(O)C1=O)C1=C(O)C=C(O)C=C1CCCCCCC\C=C/CCCCCC INCHI for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)InChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-47,49H,4-14,16,20-33H2,1-3H3/b17-15-,19-18- Structure for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione)3D Structure for NP0291636 (2-{2,4-dihydroxy-6-[(8z)-pentadec-8-en-1-yl]phenyl}-3-[(8z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H70O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 691.0500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 690.52233 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl}-3-[(8Z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl}-3-[(8Z)-heptadec-8-en-1-yl]-5-hydroxy-6-methylcyclohexa-2,5-diene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCC\C=C/CCCCCCCC1=C(C(=O)C(C)=C(O)C1=O)C1=C(O)C=C(O)C=C1CCCCCCC\C=C/CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-47,49H,4-14,16,20-33H2,1-3H3/b17-15-,19-18- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PXOOEFPNTQISDV-FESQGUELSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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