Showing NP-Card for euphoractin L (NP0043440)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043440 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | euphoractin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | euphoractin L is found in Euphorbia micractina. It was first documented in 2013 (Tian, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043440 (euphoractin L)Mrv1652306212102503D 80 85 0 0 0 0 999 V2000 1.2384 1.2090 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -0.0621 3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -0.2710 3.1479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5266 -0.3796 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6163 0.9330 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 1.4189 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6461 2.8245 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5374 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.6399 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.1021 -1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.1396 -2.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0876 -0.6686 -3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3184 -1.0496 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3710 -2.2888 -2.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0604 -2.1198 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1769 -3.5734 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -1.2037 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4394 -1.8178 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.9996 1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8054 -0.1391 2.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9948 1.1826 1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.3472 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.4825 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7414 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 3.1334 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 4.4936 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 5.2307 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 6.5108 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 7.0619 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 6.3320 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 5.0518 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -1.5324 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4808 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.3787 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.0270 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 0.7761 -3.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5743 1.0928 -4.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.9237 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.3458 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.0970 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 1.1544 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.9168 4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.1935 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.5470 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 2.8012 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 3.2536 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.4967 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 1.9866 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.5560 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 2.1409 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.4419 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.4510 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.3794 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -0.2325 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.2862 -4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.0502 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.7074 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -3.6394 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.9618 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -4.2706 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -0.2395 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.1283 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.9987 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.6209 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 3.4047 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.4373 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 4.8159 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 7.0749 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 8.0572 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7575 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 4.4979 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.7465 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -2.0183 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -3.4181 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.9537 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 0.2522 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.3316 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 2.1409 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.8236 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.7471 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 2 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 31 26 1 0 0 0 0 19 63 1 1 0 0 0 22 24 1 0 0 0 0 17 18 1 0 0 0 0 22 21 1 0 0 0 0 15 16 1 1 0 0 0 26 27 2 0 0 0 0 32 33 1 6 0 0 0 22 23 2 0 0 0 0 34 35 2 0 0 0 0 4 34 1 0 0 0 0 19 17 1 0 0 0 0 15 32 1 0 0 0 0 17 15 1 0 0 0 0 32 10 1 0 0 0 0 32 34 1 0 0 0 0 15 14 1 0 0 0 0 10 11 1 0 0 0 0 19 4 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 36 12 1 0 0 0 0 11 36 1 0 0 0 0 28 29 2 0 0 0 0 26 25 1 0 0 0 0 29 30 1 0 0 0 0 11 52 1 1 0 0 0 4 3 1 0 0 0 0 12 53 1 6 0 0 0 3 2 1 0 0 0 0 36 37 1 6 0 0 0 2 20 1 0 0 0 0 36 38 1 0 0 0 0 20 19 1 0 0 0 0 9 6 1 0 0 0 0 25 24 2 0 0 0 0 6 7 1 6 0 0 0 5 6 1 0 0 0 0 4 5 1 6 0 0 0 6 8 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 17 61 1 6 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 2 42 1 1 0 0 0 20 64 1 1 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 18 62 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 10 51 1 6 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 M END 3D MOL for NP0043440 (euphoractin L)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 1.2384 1.2090 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -0.0621 3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -0.2710 3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.3796 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6163 0.9330 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 1.4189 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6461 2.8245 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5374 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.6399 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.1021 -1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.1396 -2.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0876 -0.6686 -3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3184 -1.0496 -3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -2.2888 -2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -2.1198 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1769 -3.5734 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -1.2037 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4394 -1.8178 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.9996 1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8054 -0.1391 2.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9948 1.1826 1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.3472 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.4825 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7414 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 3.1334 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 4.4936 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 5.2307 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 6.5108 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 7.0619 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 6.3320 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 5.0518 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -1.5324 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4808 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.3787 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.0270 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 0.7761 -3.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5743 1.0928 -4.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.9237 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.3458 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.0970 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 1.1544 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.9168 4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.1935 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.5470 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 2.8012 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 3.2536 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.4967 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 1.9866 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.5560 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 2.1409 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.4419 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.4510 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.3794 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -0.2325 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.2862 -4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.0502 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.7074 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -3.6394 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.9618 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -4.2706 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -0.2395 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.1283 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.9987 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.6209 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 3.4047 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.4373 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 4.8159 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 7.0749 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 8.0572 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7575 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 4.4979 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.7465 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -2.0183 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -3.4181 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.9537 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 0.2522 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.3316 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 2.1409 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.8236 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.7471 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 2 0 2 1 1 0 20 21 1 0 31 26 1 0 19 63 1 1 22 24 1 0 17 18 1 0 22 21 1 0 15 16 1 1 26 27 2 0 32 33 1 6 22 23 2 0 34 35 2 0 4 34 1 0 19 17 1 0 15 32 1 0 17 15 1 0 32 10 1 0 32 34 1 0 15 14 1 0 10 11 1 0 19 4 1 0 14 13 1 0 13 12 1 0 27 28 1 0 10 9 1 0 12 11 1 0 36 12 1 0 11 36 1 0 28 29 2 0 26 25 1 0 29 30 1 0 11 52 1 1 4 3 1 0 12 53 1 6 3 2 1 0 36 37 1 6 2 20 1 0 36 38 1 0 20 19 1 0 9 6 1 0 25 24 2 0 6 7 1 6 5 6 1 0 4 5 1 6 6 8 1 0 24 65 1 0 25 66 1 0 27 67 1 0 28 68 1 0 29 69 1 0 30 70 1 0 31 71 1 0 17 61 1 6 3 43 1 0 3 44 1 0 2 42 1 1 20 64 1 1 1 39 1 0 1 40 1 0 1 41 1 0 18 62 1 0 16 58 1 0 16 59 1 0 16 60 1 0 33 72 1 0 33 73 1 0 33 74 1 0 10 51 1 6 14 56 1 0 14 57 1 0 13 54 1 0 13 55 1 0 37 75 1 0 37 76 1 0 37 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 M END 3D SDF for NP0043440 (euphoractin L)Mrv1652306212102503D 80 85 0 0 0 0 999 V2000 1.2384 1.2090 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -0.0621 3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -0.2710 3.1479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5266 -0.3796 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6163 0.9330 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 1.4189 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6461 2.8245 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5374 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.6399 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.1021 -1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.1396 -2.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0876 -0.6686 -3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3184 -1.0496 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3710 -2.2888 -2.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0604 -2.1198 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1769 -3.5734 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -1.2037 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4394 -1.8178 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.9996 1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8054 -0.1391 2.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9948 1.1826 1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.3472 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.4825 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7414 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 3.1334 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 4.4936 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 5.2307 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 6.5108 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 7.0619 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 6.3320 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 5.0518 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -1.5324 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4808 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.3787 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.0270 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 0.7761 -3.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5743 1.0928 -4.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.9237 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.3458 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.0970 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 1.1544 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.9168 4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.1935 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.5470 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 2.8012 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 3.2536 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.4967 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 1.9866 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.5560 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 2.1409 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.4419 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.4510 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.3794 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -0.2325 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.2862 -4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.0502 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.7074 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -3.6394 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.9618 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -4.2706 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -0.2395 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.1283 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.9987 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.6209 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 3.4047 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.4373 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 4.8159 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 7.0749 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 8.0572 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7575 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 4.4979 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.7465 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -2.0183 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -3.4181 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.9537 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 0.2522 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.3316 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 2.1409 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.8236 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.7471 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 2 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 31 26 1 0 0 0 0 19 63 1 1 0 0 0 22 24 1 0 0 0 0 17 18 1 0 0 0 0 22 21 1 0 0 0 0 15 16 1 1 0 0 0 26 27 2 0 0 0 0 32 33 1 6 0 0 0 22 23 2 0 0 0 0 34 35 2 0 0 0 0 4 34 1 0 0 0 0 19 17 1 0 0 0 0 15 32 1 0 0 0 0 17 15 1 0 0 0 0 32 10 1 0 0 0 0 32 34 1 0 0 0 0 15 14 1 0 0 0 0 10 11 1 0 0 0 0 19 4 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 36 12 1 0 0 0 0 11 36 1 0 0 0 0 28 29 2 0 0 0 0 26 25 1 0 0 0 0 29 30 1 0 0 0 0 11 52 1 1 0 0 0 4 3 1 0 0 0 0 12 53 1 6 0 0 0 3 2 1 0 0 0 0 36 37 1 6 0 0 0 2 20 1 0 0 0 0 36 38 1 0 0 0 0 20 19 1 0 0 0 0 9 6 1 0 0 0 0 25 24 2 0 0 0 0 6 7 1 6 0 0 0 5 6 1 0 0 0 0 4 5 1 6 0 0 0 6 8 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 17 61 1 6 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 2 42 1 1 0 0 0 20 64 1 1 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 18 62 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 10 51 1 6 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 M END > <DATABASE_ID> NP0043440 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]22OC(O[C@]3([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C2=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3/b14-13+/t18-,20-,22-,23+,24-,25+,26+,30-,31+,32+/m0/s1 > <INCHI_KEY> IRBBRBFITDRCOL-JTFAAUONSA-N > <FORMULA> C32H42O6 > <MOLECULAR_WEIGHT> 522.682 > <EXACT_MASS> 522.298139072 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.46618217481438 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,5R,6R,8S,11R,12R,13S,14S,15S,18R)-12-hydroxy-3,3,7,7,11,15,18-heptamethyl-17-oxo-2,4-dioxapentacyclo[9.5.2.0^{1,13}.0^{5,18}.0^{6,8}]octadecan-14-yl (2E)-3-phenylprop-2-enoate > <ALOGPS_LOGP> 4.58 > <JCHEM_LOGP> 5.9160573859999985 > <ALOGPS_LOGS> -5.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.266883401754452 > <JCHEM_PKA_STRONGEST_BASIC> -3.119465200072602 > <JCHEM_POLAR_SURFACE_AREA> 82.06 > <JCHEM_REFRACTIVITY> 143.87420000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,5R,6R,8S,11R,12R,13S,14S,15S,18R)-12-hydroxy-3,3,7,7,11,15,18-heptamethyl-17-oxo-2,4-dioxapentacyclo[9.5.2.0^{1,13}.0^{5,18}.0^{6,8}]octadecan-14-yl (2E)-3-phenylprop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043440 (euphoractin L)RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 1.2384 1.2090 4.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -0.0621 3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -0.2710 3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.3796 1.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6163 0.9330 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 1.4189 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6461 2.8245 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5374 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.6399 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -0.1021 -1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.1396 -2.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0876 -0.6686 -3.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3184 -1.0496 -3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -2.2888 -2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -2.1198 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1769 -3.5734 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -1.2037 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4394 -1.8178 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.9996 1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8054 -0.1391 2.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9948 1.1826 1.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.3472 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.4825 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.7414 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 3.1334 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 4.4936 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 5.2307 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 6.5108 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 7.0619 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 6.3320 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 5.0518 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -1.5324 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4808 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.3787 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.0270 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 0.7761 -3.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5743 1.0928 -4.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.9237 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.3458 4.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.0970 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 1.1544 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.9168 4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.1935 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.5470 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 2.8012 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 3.2536 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.4967 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 1.9866 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.5560 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 2.1409 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.4419 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -0.4510 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.3794 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -0.2325 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.2862 -4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.0502 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.7074 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -3.6394 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.9618 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -4.2706 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -0.2395 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.1283 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.9987 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.6209 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 3.4047 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.4373 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 4.8159 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 7.0749 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 8.0572 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7575 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 4.4979 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.7465 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -2.0183 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -3.4181 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.9537 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 0.2522 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 1.3316 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 2.1409 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.8236 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 1.7471 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 2 0 2 1 1 0 20 21 1 0 31 26 1 0 19 63 1 1 22 24 1 0 17 18 1 0 22 21 1 0 15 16 1 1 26 27 2 0 32 33 1 6 22 23 2 0 34 35 2 0 4 34 1 0 19 17 1 0 15 32 1 0 17 15 1 0 32 10 1 0 32 34 1 0 15 14 1 0 10 11 1 0 19 4 1 0 14 13 1 0 13 12 1 0 27 28 1 0 10 9 1 0 12 11 1 0 36 12 1 0 11 36 1 0 28 29 2 0 26 25 1 0 29 30 1 0 11 52 1 1 4 3 1 0 12 53 1 6 3 2 1 0 36 37 1 6 2 20 1 0 36 38 1 0 20 19 1 0 9 6 1 0 25 24 2 0 6 7 1 6 5 6 1 0 4 5 1 6 6 8 1 0 24 65 1 0 25 66 1 0 27 67 1 0 28 68 1 0 29 69 1 0 30 70 1 0 31 71 1 0 17 61 1 6 3 43 1 0 3 44 1 0 2 42 1 1 20 64 1 1 1 39 1 0 1 40 1 0 1 41 1 0 18 62 1 0 16 58 1 0 16 59 1 0 16 60 1 0 33 72 1 0 33 73 1 0 33 74 1 0 10 51 1 6 14 56 1 0 14 57 1 0 13 54 1 0 13 55 1 0 37 75 1 0 37 76 1 0 37 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 M END PDB for NP0043440 (euphoractin L)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 1.238 1.209 4.330 0.00 0.00 C+0 HETATM 2 C UNK 0 1.010 -0.062 3.522 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.486 -0.271 3.148 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.527 -0.380 1.615 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.616 0.933 1.069 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.901 1.419 0.650 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.646 2.825 0.092 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.908 1.537 1.795 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.511 0.640 -0.391 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.567 -0.102 -1.163 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.039 -0.140 -2.589 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.088 -0.669 -3.636 0.00 0.00 C+0 HETATM 13 C UNK 0 0.318 -1.050 -3.273 0.00 0.00 C+0 HETATM 14 C UNK 0 0.371 -2.289 -2.376 0.00 0.00 C+0 HETATM 15 C UNK 0 0.060 -2.120 -0.844 0.00 0.00 C+0 HETATM 16 C UNK 0 0.177 -3.573 -0.275 0.00 0.00 C+0 HETATM 17 C UNK 0 1.159 -1.204 -0.150 0.00 0.00 C+0 HETATM 18 O UNK 0 2.439 -1.818 -0.291 0.00 0.00 O+0 HETATM 19 C UNK 0 0.864 -1.000 1.342 0.00 0.00 C+0 HETATM 20 C UNK 0 1.805 -0.139 2.193 0.00 0.00 C+0 HETATM 21 O UNK 0 1.995 1.183 1.666 0.00 0.00 O+0 HETATM 22 C UNK 0 2.978 1.347 0.754 0.00 0.00 C+0 HETATM 23 O UNK 0 3.736 0.483 0.345 0.00 0.00 O+0 HETATM 24 C UNK 0 2.923 2.741 0.278 0.00 0.00 C+0 HETATM 25 C UNK 0 3.702 3.133 -0.741 0.00 0.00 C+0 HETATM 26 C UNK 0 3.693 4.494 -1.294 0.00 0.00 C+0 HETATM 27 C UNK 0 2.511 5.231 -1.448 0.00 0.00 C+0 HETATM 28 C UNK 0 2.540 6.511 -2.008 0.00 0.00 C+0 HETATM 29 C UNK 0 3.749 7.062 -2.428 0.00 0.00 C+0 HETATM 30 C UNK 0 4.928 6.332 -2.295 0.00 0.00 C+0 HETATM 31 C UNK 0 4.899 5.052 -1.737 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.386 -1.532 -0.542 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.528 -2.481 -0.983 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.506 -1.379 0.998 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.290 -2.027 1.690 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.565 0.776 -3.720 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.574 1.093 -4.803 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.621 1.924 -3.465 0.00 0.00 C+0 HETATM 39 H UNK 0 2.304 1.346 4.542 0.00 0.00 H+0 HETATM 40 H UNK 0 0.876 2.097 3.801 0.00 0.00 H+0 HETATM 41 H UNK 0 0.708 1.154 5.286 0.00 0.00 H+0 HETATM 42 H UNK 0 1.307 -0.917 4.145 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.841 -1.194 3.623 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.100 0.547 3.532 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.883 2.801 -0.692 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.553 3.254 -0.347 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.269 3.497 0.871 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.846 1.987 1.448 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.172 0.556 2.200 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.510 2.141 2.617 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.625 0.442 -1.163 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.079 -0.451 -2.644 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.501 -1.379 -4.348 0.00 0.00 H+0 HETATM 54 H UNK 0 0.889 -0.233 -2.829 0.00 0.00 H+0 HETATM 55 H UNK 0 0.836 -1.286 -4.212 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.297 -3.050 -2.801 0.00 0.00 H+0 HETATM 57 H UNK 0 1.382 -2.707 -2.472 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.103 -3.639 0.780 0.00 0.00 H+0 HETATM 59 H UNK 0 1.197 -3.962 -0.368 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.468 -4.271 -0.822 0.00 0.00 H+0 HETATM 61 H UNK 0 1.221 -0.240 -0.658 0.00 0.00 H+0 HETATM 62 H UNK 0 3.123 -1.128 -0.137 0.00 0.00 H+0 HETATM 63 H UNK 0 0.906 -1.999 1.804 0.00 0.00 H+0 HETATM 64 H UNK 0 2.775 -0.621 2.367 0.00 0.00 H+0 HETATM 65 H UNK 0 2.228 3.405 0.777 0.00 0.00 H+0 HETATM 66 H UNK 0 4.402 2.437 -1.201 0.00 0.00 H+0 HETATM 67 H UNK 0 1.552 4.816 -1.148 0.00 0.00 H+0 HETATM 68 H UNK 0 1.618 7.075 -2.121 0.00 0.00 H+0 HETATM 69 H UNK 0 3.771 8.057 -2.864 0.00 0.00 H+0 HETATM 70 H UNK 0 5.871 6.758 -2.628 0.00 0.00 H+0 HETATM 71 H UNK 0 5.831 4.498 -1.644 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.464 -2.747 -2.042 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.507 -2.018 -0.811 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.530 -3.418 -0.416 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.185 1.954 -4.512 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.250 0.252 -4.994 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.063 1.332 -5.741 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.046 2.141 -4.371 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.188 2.824 -3.203 0.00 0.00 H+0 HETATM 80 H UNK 0 0.095 1.747 -2.661 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 20 42 CONECT 3 4 2 43 44 CONECT 4 34 19 3 5 CONECT 5 6 4 CONECT 6 9 7 5 8 CONECT 7 6 45 46 47 CONECT 8 6 48 49 50 CONECT 9 10 6 CONECT 10 32 11 9 51 CONECT 11 10 12 36 52 CONECT 12 13 11 36 53 CONECT 13 14 12 54 55 CONECT 14 15 13 56 57 CONECT 15 16 32 17 14 CONECT 16 15 58 59 60 CONECT 17 18 19 15 61 CONECT 18 17 62 CONECT 19 63 17 4 20 CONECT 20 21 2 19 64 CONECT 21 20 22 CONECT 22 24 21 23 CONECT 23 22 CONECT 24 22 25 65 CONECT 25 26 24 66 CONECT 26 31 27 25 CONECT 27 26 28 67 CONECT 28 27 29 68 CONECT 29 28 30 69 CONECT 30 31 29 70 CONECT 31 30 26 71 CONECT 32 33 15 10 34 CONECT 33 32 72 73 74 CONECT 34 35 4 32 CONECT 35 34 CONECT 36 12 11 37 38 CONECT 37 36 75 76 77 CONECT 38 36 78 79 80 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 16 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 24 CONECT 66 25 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 30 CONECT 71 31 CONECT 72 33 CONECT 73 33 CONECT 74 33 CONECT 75 37 CONECT 76 37 CONECT 77 37 CONECT 78 38 CONECT 79 38 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 170 0 END SMILES for NP0043440 (euphoractin L)[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]22OC(O[C@]3([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C2=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043440 (euphoractin L)InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3/b14-13+/t18-,20-,22-,23+,24-,25+,26+,30-,31+,32+/m0/s1 3D Structure for NP0043440 (euphoractin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 522.6820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 522.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,5R,6R,8S,11R,12R,13S,14S,15S,18R)-12-hydroxy-3,3,7,7,11,15,18-heptamethyl-17-oxo-2,4-dioxapentacyclo[9.5.2.0^{1,13}.0^{5,18}.0^{6,8}]octadecan-14-yl (2E)-3-phenylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,5R,6R,8S,11R,12R,13S,14S,15S,18R)-12-hydroxy-3,3,7,7,11,15,18-heptamethyl-17-oxo-2,4-dioxapentacyclo[9.5.2.0^{1,13}.0^{5,18}.0^{6,8}]octadecan-14-yl (2E)-3-phenylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]22OC(O[C@]3([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C2=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3/b14-13+/t18-,20-,22-,23+,24-,25+,26+,30-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IRBBRBFITDRCOL-JTFAAUONSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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