Showing NP-Card for Poricoic acid CM (NP0007060)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:57:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:56:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Poricoic acid CM | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Poricoic acid CM is found in Poria and Poria cocos . It was first documented in 2007 (PMID: 17488130). Based on a literature review very few articles have been published on 2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007060 (Poricoic acid CM)Mrv1652307012119083D 84 86 0 0 0 0 999 V2000 -6.8103 -0.8040 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 0.0832 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -0.0356 1.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4286 -0.6344 0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0121 -0.1903 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1311 -0.4215 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.1881 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.1631 -2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.8997 -1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6075 -0.2139 -2.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0777 -0.1409 -2.6976 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3425 -1.2129 -1.7642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1713 -2.5188 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.2761 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.7069 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.7699 -1.6259 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3370 -1.4758 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7354 -1.4515 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -1.4132 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -1.5162 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.3035 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6824 0.8037 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.0847 1.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8407 1.2748 2.1681 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3012 2.5803 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.5198 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.8492 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 4.0579 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.8889 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -1.0690 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.6824 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5194 -0.7834 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2484 0.6709 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 1.2604 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8946 1.2530 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5515 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 -1.6225 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -0.7508 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -0.6350 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 0.9644 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.7729 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -0.4549 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.9150 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 1.1374 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -1.9352 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.8373 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.7315 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.8619 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4524 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -2.3598 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -3.2167 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.0080 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -2.0449 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.7567 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -1.0233 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.3778 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.3989 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -1.3947 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.6068 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -2.3315 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -1.8451 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.4804 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 1.0778 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.6834 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.3341 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.7998 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 1.4340 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.2817 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 4.3698 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 3.9009 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.9071 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.8532 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.6833 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.8389 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.0289 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.3420 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.8552 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 1.3531 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 2.2646 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 0.4425 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 1.2173 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 3.3219 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 2.8925 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 2.4360 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 6 8 1 0 0 0 0 5 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 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 32 9 1 0 0 0 0 32 12 1 0 0 0 0 29 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 1 0 0 0 8 44 1 0 0 0 0 9 45 1 6 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 1 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 6 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END 3D MOL for NP0007060 (Poricoic acid CM)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 -6.8103 -0.8040 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 0.0832 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -0.0356 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -0.6344 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -0.1903 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1311 -0.4215 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.1881 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.1631 -2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.8997 -1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6075 -0.2139 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -0.1409 -2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -1.2129 -1.7642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1713 -2.5188 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.2761 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.7069 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.7699 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -1.4758 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7354 -1.4515 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -1.4132 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -1.5162 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.3035 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6824 0.8037 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.0847 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.2748 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.5803 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.5198 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.8492 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 4.0579 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.8889 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -1.0690 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.6824 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -0.7834 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2484 0.6709 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 1.2604 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8946 1.2530 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5515 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 -1.6225 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -0.7508 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -0.6350 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 0.9644 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.7729 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -0.4549 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.9150 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 1.1374 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -1.9352 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.8373 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.7315 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.8619 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4524 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -2.3598 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -3.2167 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.0080 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -2.0449 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.7567 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -1.0233 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.3778 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.3989 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -1.3947 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.6068 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -2.3315 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -1.8451 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.4804 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 1.0778 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.6834 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.3341 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.7998 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 1.4340 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.2817 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 4.3698 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 3.9009 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.9071 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.8532 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.6833 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.8389 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.0289 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.3420 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.8552 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 1.3531 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 2.2646 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 0.4425 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 1.2173 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 3.3219 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 2.8925 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 2.4360 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 18 20 1 0 17 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 1 2 34 1 0 34 35 1 0 34 36 1 0 32 9 1 0 32 12 1 0 29 14 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 1 8 44 1 0 9 45 1 6 10 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 13 50 1 0 13 51 1 0 13 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 1 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 6 35 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 36 84 1 0 M END 3D SDF for NP0007060 (Poricoic acid CM)Mrv1652307012119083D 84 86 0 0 0 0 999 V2000 -6.8103 -0.8040 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 0.0832 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -0.0356 1.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4286 -0.6344 0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0121 -0.1903 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1311 -0.4215 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.1881 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.1631 -2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.8997 -1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6075 -0.2139 -2.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0777 -0.1409 -2.6976 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3425 -1.2129 -1.7642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1713 -2.5188 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.2761 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.7069 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.7699 -1.6259 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3370 -1.4758 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7354 -1.4515 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -1.4132 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -1.5162 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.3035 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6824 0.8037 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.0847 1.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8407 1.2748 2.1681 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3012 2.5803 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.5198 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.8492 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 4.0579 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.8889 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -1.0690 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.6824 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5194 -0.7834 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2484 0.6709 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 1.2604 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8946 1.2530 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5515 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 -1.6225 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -0.7508 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -0.6350 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 0.9644 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.7729 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -0.4549 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.9150 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 1.1374 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -1.9352 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.8373 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.7315 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.8619 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4524 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -2.3598 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -3.2167 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.0080 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -2.0449 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.7567 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -1.0233 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.3778 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.3989 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -1.3947 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.6068 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -2.3315 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -1.8451 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.4804 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 1.0778 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.6834 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.3341 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.7998 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 1.4340 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.2817 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 4.3698 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 3.9009 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.9071 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.8532 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.6833 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.8389 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.0289 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.3420 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.8552 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 1.3531 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 2.2646 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 0.4425 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 1.2173 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 3.3219 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 2.8925 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 2.4360 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 6 8 1 0 0 0 0 5 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 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 32 9 1 0 0 0 0 32 12 1 0 0 0 0 29 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 1 0 0 0 8 44 1 0 0 0 0 9 45 1 6 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 1 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 6 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END > <DATABASE_ID> NP0007060 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h13,15,20,23-25H,3,5,10-12,14,16-19H2,1-2,4,6-9H3,(H,34,35)/t23-,24-,25+,30-,31+,32-/m0/s1 > <INCHI_KEY> BTOTUPNTIAMSIV-CCQCPENESA-N > <FORMULA> C32H48O4 > <MOLECULAR_WEIGHT> 496.732 > <EXACT_MASS> 496.355260026 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 59.02697068664358 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid > <ALOGPS_LOGP> 7.40 > <JCHEM_LOGP> 6.942494042666666 > <ALOGPS_LOGS> -5.84 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.8760127402952875 > <JCHEM_PKA_STRONGEST_BASIC> -7.024324442995871 > <JCHEM_POLAR_SURFACE_AREA> 63.599999999999994 > <JCHEM_REFRACTIVITY> 147.4533 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.22e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007060 (Poricoic acid CM)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 -6.8103 -0.8040 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8848 0.0832 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -0.0356 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -0.6344 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -0.1903 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1311 -0.4215 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.1881 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.1631 -2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.8997 -1.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6075 -0.2139 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -0.1409 -2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -1.2129 -1.7642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1713 -2.5188 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -1.2761 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.7069 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.7699 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -1.4758 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7354 -1.4515 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -1.4132 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -1.5162 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.3035 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6824 0.8037 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.0847 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.2748 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.5803 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.5198 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.8492 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 4.0579 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.8889 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -1.0690 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.6824 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -0.7834 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2484 0.6709 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 1.2604 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8946 1.2530 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5515 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 -1.6225 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -0.7508 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -0.6350 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 0.9644 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.7729 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -0.4549 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.9150 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 1.1374 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -1.9352 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.8373 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.7315 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.8619 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4524 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -2.3598 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -3.2167 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.0080 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -2.0449 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.7567 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -1.0233 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.3778 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.3989 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -1.3947 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.6068 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -2.3315 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -1.8451 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.4804 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 1.0778 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.6834 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.3341 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.7998 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 1.4340 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.2817 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 4.3698 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 3.9009 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.9071 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.8532 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -2.6833 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.8389 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.0289 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.3420 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.8552 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 1.3531 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 2.2646 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 0.4425 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 1.2173 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 3.3219 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 2.8925 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 2.4360 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 18 20 1 0 17 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 1 2 34 1 0 34 35 1 0 34 36 1 0 32 9 1 0 32 12 1 0 29 14 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 1 8 44 1 0 9 45 1 6 10 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 13 50 1 0 13 51 1 0 13 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 1 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 34 78 1 6 35 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 36 84 1 0 M END PDB for NP0007060 (Poricoic acid CM)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.810 -0.804 1.443 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.885 0.083 1.091 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.529 -0.036 1.535 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.429 -0.634 0.784 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.012 -0.190 -0.543 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.131 -0.422 -1.532 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.072 -1.188 -1.220 0.00 0.00 O+0 HETATM 8 O UNK 0 -4.180 0.163 -2.774 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.830 -0.900 -1.157 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.607 -0.214 -2.529 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.078 -0.141 -2.698 0.00 0.00 C+0 HETATM 12 C UNK 0 0.343 -1.213 -1.764 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.171 -2.519 -2.322 0.00 0.00 C+0 HETATM 14 C UNK 0 1.732 -1.276 -1.334 0.00 0.00 C+0 HETATM 15 C UNK 0 2.735 -1.707 -2.070 0.00 0.00 C+0 HETATM 16 C UNK 0 4.144 -1.770 -1.626 0.00 0.00 C+0 HETATM 17 C UNK 0 4.337 -1.476 -0.159 0.00 0.00 C+0 HETATM 18 C UNK 0 5.735 -1.452 0.268 0.00 0.00 C+0 HETATM 19 C UNK 0 6.691 -1.413 -0.676 0.00 0.00 C+0 HETATM 20 C UNK 0 6.236 -1.516 1.669 0.00 0.00 C+0 HETATM 21 C UNK 0 3.463 -0.304 0.265 0.00 0.00 C+0 HETATM 22 C UNK 0 3.682 0.804 -0.694 0.00 0.00 C+0 HETATM 23 C UNK 0 3.591 0.085 1.689 0.00 0.00 C+0 HETATM 24 C UNK 0 2.841 1.275 2.168 0.00 0.00 C+0 HETATM 25 C UNK 0 3.301 2.580 1.583 0.00 0.00 C+0 HETATM 26 O UNK 0 2.472 3.520 1.340 0.00 0.00 O+0 HETATM 27 O UNK 0 4.609 2.849 1.280 0.00 0.00 O+0 HETATM 28 C UNK 0 5.066 4.058 0.737 0.00 0.00 C+0 HETATM 29 C UNK 0 2.074 -0.889 0.046 0.00 0.00 C+0 HETATM 30 C UNK 0 1.220 -1.069 1.016 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.091 -1.682 0.554 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.519 -0.783 -0.543 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.248 0.671 -0.240 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.368 1.260 0.331 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.895 1.253 0.196 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.053 2.551 1.095 0.00 0.00 C+0 HETATM 37 H UNK 0 -6.510 -1.623 2.078 0.00 0.00 H+0 HETATM 38 H UNK 0 -7.839 -0.751 1.130 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.575 -0.635 2.528 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.142 0.964 1.962 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.552 -1.773 0.756 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.508 -0.455 1.470 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.893 0.915 -0.535 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.352 1.137 -2.883 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.140 -1.935 -1.403 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.993 0.837 -2.493 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.097 -0.732 -3.343 0.00 0.00 H+0 HETATM 48 H UNK 0 0.308 0.862 -2.510 0.00 0.00 H+0 HETATM 49 H UNK 0 0.201 -0.452 -3.733 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.917 -2.360 -3.122 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.578 -3.217 -1.600 0.00 0.00 H+0 HETATM 52 H UNK 0 0.706 -3.008 -2.813 0.00 0.00 H+0 HETATM 53 H UNK 0 2.536 -2.045 -3.077 0.00 0.00 H+0 HETATM 54 H UNK 0 4.590 -2.757 -1.901 0.00 0.00 H+0 HETATM 55 H UNK 0 4.695 -1.023 -2.233 0.00 0.00 H+0 HETATM 56 H UNK 0 3.884 -2.378 0.363 0.00 0.00 H+0 HETATM 57 H UNK 0 6.533 -1.399 -1.726 0.00 0.00 H+0 HETATM 58 H UNK 0 7.728 -1.395 -0.315 0.00 0.00 H+0 HETATM 59 H UNK 0 6.816 -0.607 1.968 0.00 0.00 H+0 HETATM 60 H UNK 0 7.039 -2.332 1.749 0.00 0.00 H+0 HETATM 61 H UNK 0 5.490 -1.845 2.408 0.00 0.00 H+0 HETATM 62 H UNK 0 3.481 0.480 -1.763 0.00 0.00 H+0 HETATM 63 H UNK 0 4.770 1.078 -0.737 0.00 0.00 H+0 HETATM 64 H UNK 0 3.014 1.683 -0.587 0.00 0.00 H+0 HETATM 65 H UNK 0 4.683 0.334 1.886 0.00 0.00 H+0 HETATM 66 H UNK 0 3.408 -0.800 2.381 0.00 0.00 H+0 HETATM 67 H UNK 0 2.969 1.434 3.279 0.00 0.00 H+0 HETATM 68 H UNK 0 1.755 1.282 2.019 0.00 0.00 H+0 HETATM 69 H UNK 0 4.471 4.370 -0.170 0.00 0.00 H+0 HETATM 70 H UNK 0 6.123 3.901 0.400 0.00 0.00 H+0 HETATM 71 H UNK 0 5.038 4.907 1.429 0.00 0.00 H+0 HETATM 72 H UNK 0 1.409 -0.853 2.017 0.00 0.00 H+0 HETATM 73 H UNK 0 0.225 -2.683 0.185 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.709 -1.839 1.407 0.00 0.00 H+0 HETATM 75 H UNK 0 0.745 1.029 -0.542 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.960 1.342 -0.811 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.463 0.855 0.830 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.927 1.353 -0.639 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.142 2.265 -0.239 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.242 0.443 -0.471 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.363 1.217 1.184 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.737 3.322 0.688 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.028 2.893 0.923 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.310 2.436 2.179 0.00 0.00 H+0 CONECT 1 2 37 38 CONECT 2 1 3 34 CONECT 3 2 4 39 40 CONECT 4 3 5 41 42 CONECT 5 4 6 9 43 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 44 CONECT 9 5 10 32 45 CONECT 10 9 11 46 47 CONECT 11 10 12 48 49 CONECT 12 11 13 14 32 CONECT 13 12 50 51 52 CONECT 14 12 15 29 CONECT 15 14 16 53 CONECT 16 15 17 54 55 CONECT 17 16 18 21 56 CONECT 18 17 19 20 CONECT 19 18 57 58 CONECT 20 18 59 60 61 CONECT 21 17 22 23 29 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 23 25 67 68 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 69 70 71 CONECT 29 21 30 14 CONECT 30 29 31 72 CONECT 31 30 32 73 74 CONECT 32 31 33 9 12 CONECT 33 32 75 76 77 CONECT 34 2 35 36 78 CONECT 35 34 79 80 81 CONECT 36 34 82 83 84 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 5 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 13 CONECT 51 13 CONECT 52 13 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 35 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 36 CONECT 84 36 MASTER 0 0 0 0 0 0 0 0 84 0 172 0 END SMILES for NP0007060 (Poricoic acid CM)[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H] INCHI for NP0007060 (Poricoic acid CM)InChI=1S/C32H48O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h13,15,20,23-25H,3,5,10-12,14,16-19H2,1-2,4,6-9H3,(H,34,35)/t23-,24-,25+,30-,31+,32-/m0/s1 3D Structure for NP0007060 (Poricoic acid CM) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H48O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 496.7320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 496.35526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC[C@@]1(C)[C@@H](CC=C2C1=CC[C@]1(C)[C@H](CC[C@@]21C)C(CCC(=C)C(C)C)C(O)=O)C(C)=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h13,15,20,23-25H,3,5,10-12,14,16-19H2,1-2,4,6-9H3,(H,34,35)/t23?,24-,25+,30-,31+,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BTOTUPNTIAMSIV-CCQCPENESA-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 | NPA015929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 20567518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16736060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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