Showing NP-Card for Palustrisoic acid H (NP0018017)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:38:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Palustrisoic acid H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Palustrisoic acid H is found in Fomitopsis palustris. It was first documented in 2018 (PMID: 29715599). Based on a literature review very few articles have been published on (2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-13-hydroxy-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018017 (Palustrisoic acid H)Mrv1652307042107383D 106109 0 0 0 0 999 V2000 -8.4915 1.9968 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 1.3520 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 1.8092 0.9999 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6125 1.3527 0.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3829 -0.1102 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 -0.8869 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -0.2924 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 -2.2137 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -0.4739 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7893 -1.9377 1.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6566 -2.3522 2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.2868 0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7709 -0.9941 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2047 -0.7766 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.7931 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 0.4378 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6102 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2982 1.3414 0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8981 0.0016 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1665 -0.1358 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.6756 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1522 1.6193 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.2803 0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2769 0.4514 0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0207 0.0664 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2247 -0.6177 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.1812 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.9098 -1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.9291 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9810 -0.2507 -0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1248 -1.2309 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -0.0146 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 1.0013 -0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2775 0.7650 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -0.3877 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4149 1.8063 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 1.5543 3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.7004 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3521 -0.2020 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.1720 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.6872 -1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8016 -1.4094 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3534 -1.8995 -1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9536 0.2069 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6926 0.7080 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0984 -0.0371 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 2.8960 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.6067 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 1.6407 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 2.9592 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 1.8241 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.7683 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -0.4121 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -2.6735 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -0.0380 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -2.5944 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.1550 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -3.0577 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -2.6455 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.6868 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.0740 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.7567 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.3477 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.1633 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 2.1259 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.4750 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.0842 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.7426 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.2319 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 2.5621 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.9838 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 1.2967 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 1.4776 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.2963 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.3908 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.0938 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.0042 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.3746 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.8526 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -0.6937 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -1.7811 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 -1.9809 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 0.6998 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 1.6776 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1587 1.4773 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0821 0.6268 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 2.3732 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 1.4368 4.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.0151 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.9474 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.7015 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.7012 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -2.2670 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -2.6063 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -1.2621 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.7691 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -2.2921 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.3816 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.7006 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4257 -0.6607 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -0.0077 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1167 1.6958 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 0.6257 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7592 -0.3757 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7935 0.8003 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6607 -0.9120 0.0541 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 16 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 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 2 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 19 9 1 0 0 0 0 41 21 1 0 0 0 0 19 13 1 0 0 0 0 43 15 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 53 1 1 0 0 0 8 54 1 0 0 0 0 9 55 1 1 0 0 0 10 56 1 6 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 6 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 1 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44100 1 1 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 M END 3D MOL for NP0018017 (Palustrisoic acid H)RDKit 3D 106109 0 0 0 0 0 0 0 0999 V2000 -8.4915 1.9968 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 1.3520 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 1.8092 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 1.3527 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.1102 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 -0.8869 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -0.2924 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 -2.2137 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -0.4739 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7893 -1.9377 1.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6566 -2.3522 2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.2868 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.9941 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2047 -0.7766 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.7931 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 0.4378 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6102 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 1.3414 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 0.0016 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1665 -0.1358 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.6756 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1522 1.6193 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.2803 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 0.4514 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.0664 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2247 -0.6177 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.1812 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.9098 -1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.9291 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 -0.2507 -0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1248 -1.2309 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -0.0146 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 1.0013 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 0.7650 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -0.3877 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4149 1.8063 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 1.5543 3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.7004 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3521 -0.2020 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.1720 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.6872 -1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8016 -1.4094 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -1.8995 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9536 0.2069 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6926 0.7080 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0984 -0.0371 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 2.8960 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.6067 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 1.6407 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 2.9592 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 1.8241 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.7683 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -0.4121 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -2.6735 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -0.0380 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -2.5944 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.1550 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -3.0577 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -2.6455 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.6868 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.0740 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.7567 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.3477 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.1633 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 2.1259 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.4750 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.0842 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.7426 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.2319 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 2.5621 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.9838 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 1.2967 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 1.4776 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.2963 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.3908 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.0938 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.0042 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.3746 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.8526 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -0.6937 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -1.7811 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 -1.9809 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 0.6998 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 1.6776 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1587 1.4773 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0821 0.6268 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 2.3732 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 1.4368 4.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.0151 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.9474 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.7015 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.7012 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -2.2670 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -2.6063 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -1.2621 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.7691 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -2.2921 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.3816 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.7006 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4257 -0.6607 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -0.0077 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1167 1.6958 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 0.6257 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7592 -0.3757 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7935 0.8003 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6607 -0.9120 0.0541 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 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 6 30 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 25 38 1 0 38 39 1 6 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 2 44 1 0 44 45 1 0 44 46 1 0 19 9 1 0 41 21 1 0 19 13 1 0 43 15 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 1 8 54 1 0 9 55 1 1 10 56 1 6 11 57 1 0 12 58 1 0 12 59 1 0 14 60 1 0 14 61 1 0 14 62 1 0 17 63 1 0 17 64 1 0 18 65 1 0 18 66 1 0 20 67 1 0 20 68 1 0 20 69 1 0 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 6 29 78 1 0 29 79 1 0 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 39 89 1 0 39 90 1 0 39 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 41 95 1 1 42 96 1 0 42 97 1 0 43 98 1 0 43 99 1 0 44100 1 1 45101 1 0 45102 1 0 45103 1 0 46104 1 0 46105 1 0 46106 1 0 M END 3D SDF for NP0018017 (Palustrisoic acid H)Mrv1652307042107383D 106109 0 0 0 0 999 V2000 -8.4915 1.9968 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 1.3520 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 1.8092 0.9999 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6125 1.3527 0.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3829 -0.1102 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 -0.8869 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -0.2924 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 -2.2137 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -0.4739 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7893 -1.9377 1.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6566 -2.3522 2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.2868 0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7709 -0.9941 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2047 -0.7766 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.7931 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 0.4378 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6102 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2982 1.3414 0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8981 0.0016 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1665 -0.1358 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.6756 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1522 1.6193 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.2803 0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2769 0.4514 0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0207 0.0664 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2247 -0.6177 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.1812 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.9098 -1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.9291 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9810 -0.2507 -0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1248 -1.2309 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -0.0146 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 1.0013 -0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2775 0.7650 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -0.3877 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4149 1.8063 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 1.5543 3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.7004 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3521 -0.2020 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.1720 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.6872 -1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8016 -1.4094 -2.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3534 -1.8995 -1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9536 0.2069 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6926 0.7080 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0984 -0.0371 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 2.8960 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.6067 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 1.6407 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 2.9592 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 1.8241 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.7683 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -0.4121 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -2.6735 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -0.0380 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -2.5944 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.1550 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -3.0577 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -2.6455 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.6868 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.0740 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.7567 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.3477 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.1633 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 2.1259 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.4750 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.0842 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.7426 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.2319 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 2.5621 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.9838 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 1.2967 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 1.4776 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.2963 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.3908 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.0938 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.0042 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.3746 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.8526 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -0.6937 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -1.7811 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 -1.9809 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 0.6998 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 1.6776 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1587 1.4773 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0821 0.6268 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 2.3732 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 1.4368 4.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.0151 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.9474 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.7015 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.7012 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -2.2670 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -2.6063 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -1.2621 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.7691 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -2.2921 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.3816 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.7006 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4257 -0.6607 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -0.0077 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1167 1.6958 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 0.6257 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7592 -0.3757 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7935 0.8003 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6607 -0.9120 0.0541 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 16 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 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 2 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 19 9 1 0 0 0 0 41 21 1 0 0 0 0 19 13 1 0 0 0 0 43 15 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 53 1 1 0 0 0 8 54 1 0 0 0 0 9 55 1 1 0 0 0 10 56 1 6 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 6 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 1 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44100 1 1 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 M END > <DATABASE_ID> NP0018017 > <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])(O[H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)32-27(39)19-38(9)26-13-14-28-34(4,5)29(46-31(41)21-35(6,44)20-30(40)45-10)16-17-36(28,7)25(26)15-18-37(32,38)8/h22,24,27-29,32,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)/t24-,27-,28+,29-,32+,35+,36-,37-,38+/m1/s1 > <INCHI_KEY> QDAFVTFMFWMYRP-PDSVFSMYSA-N > <FORMULA> C38H60O8 > <MOLECULAR_WEIGHT> 644.89 > <EXACT_MASS> 644.428818892 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 74.12537984905488 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-13-hydroxy-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > <ALOGPS_LOGP> 5.51 > <JCHEM_LOGP> 5.740709847333333 > <ALOGPS_LOGS> -5.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.36946882594438 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.773536772018836 > <JCHEM_PKA_STRONGEST_BASIC> -2.8541810829072087 > <JCHEM_POLAR_SURFACE_AREA> 130.36 > <JCHEM_REFRACTIVITY> 176.7192000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.05e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-13-hydroxy-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018017 (Palustrisoic acid H)RDKit 3D 106109 0 0 0 0 0 0 0 0999 V2000 -8.4915 1.9968 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 1.3520 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 1.8092 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 1.3527 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.1102 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0352 -0.8869 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -0.2924 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 -2.2137 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -0.4739 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7893 -1.9377 1.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6566 -2.3522 2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.2868 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.9941 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2047 -0.7766 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.7931 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 0.4378 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6102 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 1.3414 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 0.0016 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1665 -0.1358 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.6756 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1522 1.6193 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.2803 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 0.4514 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.0664 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2247 -0.6177 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.1812 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.9098 -1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.9291 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 -0.2507 -0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1248 -1.2309 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -0.0146 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 1.0013 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 0.7650 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -0.3877 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4149 1.8063 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 1.5543 3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.7004 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3521 -0.2020 -3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.1720 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -0.6872 -1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8016 -1.4094 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -1.8995 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9536 0.2069 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6926 0.7080 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0984 -0.0371 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 2.8960 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.6067 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 1.6407 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 2.9592 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 1.8241 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.7683 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -0.4121 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -2.6735 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -0.0380 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -2.5944 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.1550 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -3.0577 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -2.6455 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.6868 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.0740 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.7567 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.3477 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 2.1633 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 2.1259 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.4750 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.0842 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.7426 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.2319 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 2.5621 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.9838 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 1.2967 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 1.4776 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.2963 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.3908 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 1.0938 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.0042 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.3746 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -1.8526 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -0.6937 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -1.7811 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 -1.9809 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 0.6998 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 1.6776 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1587 1.4773 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0821 0.6268 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 2.3732 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 1.4368 4.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.0151 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.9474 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.7015 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.7012 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -2.2670 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -2.6063 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -1.2621 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.7691 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -2.2921 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.3816 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.7006 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4257 -0.6607 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -0.0077 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1167 1.6958 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 0.6257 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7592 -0.3757 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7935 0.8003 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6607 -0.9120 0.0541 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 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 16 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 6 30 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 25 38 1 0 38 39 1 6 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 2 44 1 0 44 45 1 0 44 46 1 0 19 9 1 0 41 21 1 0 19 13 1 0 43 15 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 1 8 54 1 0 9 55 1 1 10 56 1 6 11 57 1 0 12 58 1 0 12 59 1 0 14 60 1 0 14 61 1 0 14 62 1 0 17 63 1 0 17 64 1 0 18 65 1 0 18 66 1 0 20 67 1 0 20 68 1 0 20 69 1 0 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 6 29 78 1 0 29 79 1 0 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 37 86 1 0 37 87 1 0 37 88 1 0 39 89 1 0 39 90 1 0 39 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 41 95 1 1 42 96 1 0 42 97 1 0 43 98 1 0 43 99 1 0 44100 1 1 45101 1 0 45102 1 0 45103 1 0 46104 1 0 46105 1 0 46106 1 0 M END PDB for NP0018017 (Palustrisoic acid H)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.492 1.997 -0.943 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.100 1.352 0.178 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.002 1.809 1.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.612 1.353 0.823 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.383 -0.110 0.918 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.035 -0.887 -0.145 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.314 -0.292 -1.231 0.00 0.00 O+0 HETATM 8 O UNK 0 -6.397 -2.214 -0.129 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.969 -0.474 1.243 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.789 -1.938 1.354 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.657 -2.352 2.708 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.484 -2.287 0.613 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.771 -0.994 0.689 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.205 -0.777 2.052 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.735 -0.793 -0.352 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.211 0.438 -0.405 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.014 1.610 -0.031 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.298 1.341 0.666 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.898 0.002 0.349 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.167 -0.136 -1.106 0.00 0.00 C+0 HETATM 21 C UNK 0 1.213 0.676 -0.852 0.00 0.00 C+0 HETATM 22 C UNK 0 1.152 1.619 -2.006 0.00 0.00 C+0 HETATM 23 C UNK 0 2.065 1.280 0.218 0.00 0.00 C+0 HETATM 24 C UNK 0 3.277 0.451 0.558 0.00 0.00 C+0 HETATM 25 C UNK 0 4.021 0.066 -0.671 0.00 0.00 C+0 HETATM 26 O UNK 0 5.225 -0.618 -0.413 0.00 0.00 O+0 HETATM 27 C UNK 0 6.475 -0.181 -0.762 0.00 0.00 C+0 HETATM 28 O UNK 0 6.565 0.910 -1.357 0.00 0.00 O+0 HETATM 29 C UNK 0 7.721 -0.929 -0.475 0.00 0.00 C+0 HETATM 30 C UNK 0 8.981 -0.251 -0.857 0.00 0.00 C+0 HETATM 31 C UNK 0 10.125 -1.231 -0.485 0.00 0.00 C+0 HETATM 32 O UNK 0 9.069 -0.015 -2.205 0.00 0.00 O+0 HETATM 33 C UNK 0 9.182 1.001 -0.036 0.00 0.00 C+0 HETATM 34 C UNK 0 9.277 0.765 1.412 0.00 0.00 C+0 HETATM 35 O UNK 0 9.240 -0.388 1.892 0.00 0.00 O+0 HETATM 36 O UNK 0 9.415 1.806 2.333 0.00 0.00 O+0 HETATM 37 C UNK 0 9.504 1.554 3.715 0.00 0.00 C+0 HETATM 38 C UNK 0 3.160 -0.700 -1.677 0.00 0.00 C+0 HETATM 39 C UNK 0 3.352 -0.202 -3.081 0.00 0.00 C+0 HETATM 40 C UNK 0 3.606 -2.172 -1.677 0.00 0.00 C+0 HETATM 41 C UNK 0 1.751 -0.687 -1.200 0.00 0.00 C+0 HETATM 42 C UNK 0 0.802 -1.409 -2.105 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.353 -1.900 -1.227 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.954 0.207 0.590 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.693 0.708 1.877 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.098 -0.037 -0.381 0.00 0.00 C+0 HETATM 47 H UNK 0 -8.005 2.896 -1.294 0.00 0.00 H+0 HETATM 48 H UNK 0 -9.315 1.607 -1.512 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.344 1.641 2.099 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.052 2.959 0.986 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.009 1.824 1.644 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.269 1.768 -0.173 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.951 -0.412 1.868 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.913 -2.674 0.608 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.769 -0.038 2.259 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.529 -2.594 0.930 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.553 -2.155 3.111 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.937 -3.058 1.195 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.701 -2.646 -0.399 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.574 -1.687 2.270 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.494 0.074 2.101 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.972 -0.757 2.818 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.443 2.348 0.581 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.227 2.163 -0.993 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.013 2.126 0.357 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.215 1.475 1.786 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.700 -1.084 -1.344 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.651 0.743 -1.584 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.191 -0.232 -1.643 0.00 0.00 H+0 HETATM 70 H UNK 0 0.666 2.562 -1.615 0.00 0.00 H+0 HETATM 71 H UNK 0 2.175 1.984 -2.312 0.00 0.00 H+0 HETATM 72 H UNK 0 0.540 1.297 -2.850 0.00 0.00 H+0 HETATM 73 H UNK 0 1.488 1.478 1.163 0.00 0.00 H+0 HETATM 74 H UNK 0 2.456 2.296 -0.078 0.00 0.00 H+0 HETATM 75 H UNK 0 2.942 -0.391 1.182 0.00 0.00 H+0 HETATM 76 H UNK 0 3.942 1.094 1.165 0.00 0.00 H+0 HETATM 77 H UNK 0 4.303 1.004 -1.198 0.00 0.00 H+0 HETATM 78 H UNK 0 7.706 -1.375 0.542 0.00 0.00 H+0 HETATM 79 H UNK 0 7.639 -1.853 -1.145 0.00 0.00 H+0 HETATM 80 H UNK 0 11.001 -0.694 -0.119 0.00 0.00 H+0 HETATM 81 H UNK 0 10.428 -1.781 -1.410 0.00 0.00 H+0 HETATM 82 H UNK 0 9.778 -1.981 0.240 0.00 0.00 H+0 HETATM 83 H UNK 0 9.737 0.700 -2.431 0.00 0.00 H+0 HETATM 84 H UNK 0 8.345 1.678 -0.216 0.00 0.00 H+0 HETATM 85 H UNK 0 10.159 1.477 -0.332 0.00 0.00 H+0 HETATM 86 H UNK 0 10.082 0.627 3.937 0.00 0.00 H+0 HETATM 87 H UNK 0 10.050 2.373 4.245 0.00 0.00 H+0 HETATM 88 H UNK 0 8.517 1.437 4.205 0.00 0.00 H+0 HETATM 89 H UNK 0 2.394 -0.015 -3.616 0.00 0.00 H+0 HETATM 90 H UNK 0 3.890 -0.947 -3.739 0.00 0.00 H+0 HETATM 91 H UNK 0 4.029 0.702 -3.120 0.00 0.00 H+0 HETATM 92 H UNK 0 3.063 -2.701 -0.887 0.00 0.00 H+0 HETATM 93 H UNK 0 4.694 -2.267 -1.634 0.00 0.00 H+0 HETATM 94 H UNK 0 3.280 -2.606 -2.653 0.00 0.00 H+0 HETATM 95 H UNK 0 1.749 -1.262 -0.224 0.00 0.00 H+0 HETATM 96 H UNK 0 0.342 -0.769 -2.873 0.00 0.00 H+0 HETATM 97 H UNK 0 1.226 -2.292 -2.589 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.146 -2.382 -1.792 0.00 0.00 H+0 HETATM 99 H UNK 0 0.108 -2.701 -0.578 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.426 -0.661 0.909 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.526 -0.008 2.026 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.117 1.696 1.701 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.019 0.626 2.732 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.759 -0.376 -1.371 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.793 0.800 -0.369 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.661 -0.912 0.054 0.00 0.00 H+0 CONECT 1 2 47 48 CONECT 2 1 3 44 CONECT 3 2 4 49 50 CONECT 4 3 5 51 52 CONECT 5 4 6 9 53 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 54 CONECT 9 5 10 19 55 CONECT 10 9 11 12 56 CONECT 11 10 57 CONECT 12 10 13 58 59 CONECT 13 12 14 15 19 CONECT 14 13 60 61 62 CONECT 15 13 16 43 CONECT 16 15 17 21 CONECT 17 16 18 63 64 CONECT 18 17 19 65 66 CONECT 19 18 20 9 13 CONECT 20 19 67 68 69 CONECT 21 16 22 23 41 CONECT 22 21 70 71 72 CONECT 23 21 24 73 74 CONECT 24 23 25 75 76 CONECT 25 24 26 38 77 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 78 79 CONECT 30 29 31 32 33 CONECT 31 30 80 81 82 CONECT 32 30 83 CONECT 33 30 34 84 85 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 86 87 88 CONECT 38 25 39 40 41 CONECT 39 38 89 90 91 CONECT 40 38 92 93 94 CONECT 41 38 42 21 95 CONECT 42 41 43 96 97 CONECT 43 42 15 98 99 CONECT 44 2 45 46 100 CONECT 45 44 101 102 103 CONECT 46 44 104 105 106 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 4 CONECT 53 5 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 14 CONECT 61 14 CONECT 62 14 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 18 CONECT 67 20 CONECT 68 20 CONECT 69 20 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 24 CONECT 77 25 CONECT 78 29 CONECT 79 29 CONECT 80 31 CONECT 81 31 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 37 CONECT 87 37 CONECT 88 37 CONECT 89 39 CONECT 90 39 CONECT 91 39 CONECT 92 40 CONECT 93 40 CONECT 94 40 CONECT 95 41 CONECT 96 42 CONECT 97 42 CONECT 98 43 CONECT 99 43 CONECT 100 44 CONECT 101 45 CONECT 102 45 CONECT 103 45 CONECT 104 46 CONECT 105 46 CONECT 106 46 MASTER 0 0 0 0 0 0 0 0 106 0 218 0 END SMILES for NP0018017 (Palustrisoic acid H)[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])(O[H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0018017 (Palustrisoic acid H)InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)32-27(39)19-38(9)26-13-14-28-34(4,5)29(46-31(41)21-35(6,44)20-30(40)45-10)16-17-36(28,7)25(26)15-18-37(32,38)8/h22,24,27-29,32,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)/t24-,27-,28+,29-,32+,35+,36-,37-,38+/m1/s1 3D Structure for NP0018017 (Palustrisoic acid H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H60O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 644.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 644.42882 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-13-hydroxy-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-13-hydroxy-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C[C@](C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(O)=O)[C@H](O)C[C@@]32C)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)32-27(39)19-38(9)26-13-14-28-34(4,5)29(46-31(41)21-35(6,44)20-30(40)45-10)16-17-36(28,7)25(26)15-18-37(32,38)8/h22,24,27-29,32,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)/t24-,27-,28+,29-,32+,35+,36-,37-,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QDAFVTFMFWMYRP-PDSVFSMYSA-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 | NPA023716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442187 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590969 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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