Showing NP-Card for Fomitellic acid A (NP0023631)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:41:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023631 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fomitellic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fomitellic acid A is found in Fomitella and Vanderbylia fraxinea. It was first documented in 1998 (PMID: 9514006). Based on a literature review very few articles have been published on (2S,3R,5S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-(6-methylhept-5-en-2-yl)-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023631 (Fomitellic acid A)Mrv1652307042108193D 82 85 0 0 0 0 999 V2000 7.6435 0.5002 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 1.0174 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 2.2772 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 0.3916 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -0.8516 -1.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9202 -0.8172 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5922 0.1158 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 1.5514 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -0.2034 1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0429 0.7644 2.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6599 1.3704 1.9635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0197 0.1602 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2215 -0.8458 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3685 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.6622 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8359 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2158 -2.9693 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.6732 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0665 -0.2692 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9569 0.5731 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.6559 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9446 -0.3649 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -2.0170 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1962 -2.9319 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -1.9995 -0.7222 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8743 -1.0035 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2240 -1.0667 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.3563 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7079 0.8746 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.2790 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 2.2677 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 1.0233 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.3339 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2151 1.7363 -0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 1.6316 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.5868 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 0.2017 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 1.2666 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -0.3707 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 3.0973 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 2.1311 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 2.5521 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.8359 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -1.2353 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -1.6537 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.6780 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8498 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.2004 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.2706 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.9189 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.7621 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.2234 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.2313 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.4991 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 1.6436 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.2013 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.3439 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.6919 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.1986 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -2.1685 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -3.5821 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.4289 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.8912 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.0077 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 1.3890 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.0933 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.0621 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.6405 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.6675 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.4349 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -3.8564 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -1.8446 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -3.0065 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -1.2324 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 -0.5647 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 1.4272 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 1.6204 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 0.0615 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.7704 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 0.0502 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.0626 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 2.4387 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 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 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 15 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 19 9 1 0 0 0 0 33 21 1 0 0 0 0 19 12 1 0 0 0 0 35 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 1 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 1 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 16 60 1 6 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 1 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 1 0 0 0 27 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 1 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END 3D MOL for NP0023631 (Fomitellic acid A)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.6435 0.5002 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 1.0174 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 2.2772 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 0.3916 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -0.8516 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -0.8172 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 0.1158 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 1.5514 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -0.2034 1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0429 0.7644 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 1.3704 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.1602 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2215 -0.8458 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3685 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.6622 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8359 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2158 -2.9693 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.6732 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -0.2692 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9569 0.5731 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.6559 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9446 -0.3649 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -2.0170 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1962 -2.9319 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -1.9995 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -1.0035 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2240 -1.0667 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.3563 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7079 0.8746 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.2790 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 2.2677 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 1.0233 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.3339 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2151 1.7363 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 1.6316 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.5868 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 0.2017 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 1.2666 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -0.3707 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 3.0973 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 2.1311 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 2.5521 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.8359 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -1.2353 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -1.6537 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.6780 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8498 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.2004 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.2706 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.9189 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.7621 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.2234 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.2313 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.4991 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 1.6436 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.2013 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.3439 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.6919 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.1986 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -2.1685 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -3.5821 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.4289 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.8912 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.0077 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 1.3890 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.0933 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.0621 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.6405 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.6675 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.4349 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -3.8564 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -1.8446 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -3.0065 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -1.2324 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 -0.5647 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 1.4272 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 1.6204 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 0.0615 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.7704 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 0.0502 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.0626 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 2.4387 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 1 30 31 2 0 30 32 1 0 28 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 19 9 1 0 33 21 1 0 19 12 1 0 35 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 1 8 49 1 0 8 50 1 0 8 51 1 0 9 52 1 1 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 13 59 1 0 16 60 1 6 17 61 1 0 18 62 1 0 18 63 1 0 20 64 1 0 20 65 1 0 20 66 1 0 22 67 1 0 22 68 1 0 22 69 1 0 23 70 1 1 24 71 1 0 25 72 1 0 25 73 1 0 26 74 1 1 27 75 1 0 29 76 1 0 29 77 1 0 29 78 1 0 32 79 1 0 33 80 1 1 34 81 1 0 34 82 1 0 M END 3D SDF for NP0023631 (Fomitellic acid A)Mrv1652307042108193D 82 85 0 0 0 0 999 V2000 7.6435 0.5002 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 1.0174 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 2.2772 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 0.3916 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -0.8516 -1.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9202 -0.8172 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5922 0.1158 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 1.5514 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -0.2034 1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0429 0.7644 2.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6599 1.3704 1.9635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0197 0.1602 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2215 -0.8458 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3685 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.6622 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8359 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2158 -2.9693 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.6732 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0665 -0.2692 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9569 0.5731 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.6559 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9446 -0.3649 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -2.0170 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1962 -2.9319 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -1.9995 -0.7222 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8743 -1.0035 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2240 -1.0667 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.3563 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7079 0.8746 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.2790 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 2.2677 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 1.0233 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.3339 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2151 1.7363 -0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 1.6316 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.5868 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 0.2017 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 1.2666 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -0.3707 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 3.0973 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 2.1311 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 2.5521 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.8359 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -1.2353 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -1.6537 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.6780 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8498 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.2004 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.2706 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.9189 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.7621 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.2234 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.2313 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.4991 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 1.6436 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.2013 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.3439 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.6919 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.1986 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -2.1685 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -3.5821 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.4289 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.8912 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.0077 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 1.3890 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.0933 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.0621 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.6405 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.6675 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.4349 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -3.8564 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -1.8446 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -3.0065 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -1.2324 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 -0.5647 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 1.4272 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 1.6204 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 0.0615 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.7704 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 0.0502 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.0626 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 2.4387 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 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 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 15 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 19 9 1 0 0 0 0 33 21 1 0 0 0 0 19 12 1 0 0 0 0 35 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 1 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 1 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 16 60 1 6 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 1 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 1 0 0 0 27 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 1 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > <DATABASE_ID> NP0023631 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17-,18-,20-,21-,22-,23+,27+,28-,29-,30+/m1/s1 > <INCHI_KEY> KDPKGPAHQJHMQT-DAEAPZEHSA-N > <FORMULA> C30H46O6 > <MOLECULAR_WEIGHT> 502.692 > <EXACT_MASS> 502.329439201 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 56.99473900216717 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid > <ALOGPS_LOGP> 3.77 > <JCHEM_LOGP> 3.6966656186666658 > <ALOGPS_LOGS> -4.44 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.085409633268863 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.264969097034202 > <JCHEM_PKA_STRONGEST_BASIC> -2.996943106469325 > <JCHEM_POLAR_SURFACE_AREA> 115.06 > <JCHEM_REFRACTIVITY> 139.94250000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.83e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023631 (Fomitellic acid A)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.6435 0.5002 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 1.0174 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4783 2.2772 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 0.3916 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -0.8516 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -0.8172 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 0.1158 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 1.5514 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -0.2034 1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0429 0.7644 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 1.3704 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.1602 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2215 -0.8458 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3685 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.6622 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.8359 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2158 -2.9693 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -1.6732 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -0.2692 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9569 0.5731 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.6559 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9446 -0.3649 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -2.0170 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1962 -2.9319 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -1.9995 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 -1.0035 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2240 -1.0667 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.3563 -0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7079 0.8746 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.2790 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 2.2677 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 1.0233 2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.3339 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2151 1.7363 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 1.6316 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.5868 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 0.2017 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 1.2666 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -0.3707 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 3.0973 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 2.1311 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 2.5521 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.8359 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -1.2353 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -1.6537 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.6780 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8498 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.2004 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.2706 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.9189 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.7621 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.2234 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.2313 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.4991 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 1.6436 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.2013 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.3439 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.6919 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.1986 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -2.1685 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -3.5821 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.4289 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.8912 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.0077 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 1.3890 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.0933 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.0621 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.6405 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.6675 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -2.4349 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -3.8564 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -1.8446 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -3.0065 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -1.2324 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 -0.5647 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 1.4272 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 1.6204 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 0.0615 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.7704 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 0.0502 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.0626 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 2.4387 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 1 30 31 2 0 30 32 1 0 28 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 19 9 1 0 33 21 1 0 19 12 1 0 35 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 1 8 49 1 0 8 50 1 0 8 51 1 0 9 52 1 1 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 13 59 1 0 16 60 1 6 17 61 1 0 18 62 1 0 18 63 1 0 20 64 1 0 20 65 1 0 20 66 1 0 22 67 1 0 22 68 1 0 22 69 1 0 23 70 1 1 24 71 1 0 25 72 1 0 25 73 1 0 26 74 1 1 27 75 1 0 29 76 1 0 29 77 1 0 29 78 1 0 32 79 1 0 33 80 1 1 34 81 1 0 34 82 1 0 M END PDB for NP0023631 (Fomitellic acid A)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 7.644 0.500 0.284 0.00 0.00 C+0 HETATM 2 C UNK 0 6.974 1.017 -0.939 0.00 0.00 C+0 HETATM 3 C UNK 0 7.478 2.277 -1.533 0.00 0.00 C+0 HETATM 4 C UNK 0 5.956 0.392 -1.499 0.00 0.00 C+0 HETATM 5 C UNK 0 5.360 -0.852 -1.021 0.00 0.00 C+0 HETATM 6 C UNK 0 3.920 -0.817 -0.631 0.00 0.00 C+0 HETATM 7 C UNK 0 3.592 0.116 0.504 0.00 0.00 C+0 HETATM 8 C UNK 0 3.893 1.551 0.264 0.00 0.00 C+0 HETATM 9 C UNK 0 2.293 -0.203 1.156 0.00 0.00 C+0 HETATM 10 C UNK 0 2.043 0.764 2.284 0.00 0.00 C+0 HETATM 11 C UNK 0 0.660 1.370 1.964 0.00 0.00 C+0 HETATM 12 C UNK 0 0.020 0.160 1.368 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.222 -0.846 2.439 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.216 0.369 0.619 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.645 -0.662 -0.110 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.772 -1.836 -0.367 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.216 -2.969 0.348 0.00 0.00 O+0 HETATM 18 C UNK 0 0.656 -1.673 -0.049 0.00 0.00 C+0 HETATM 19 C UNK 0 1.067 -0.269 0.345 0.00 0.00 C+0 HETATM 20 C UNK 0 0.957 0.573 -0.863 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.031 -0.656 -0.688 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.945 -0.365 -2.161 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.676 -2.017 -0.534 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.196 -2.932 -1.474 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.155 -2.000 -0.722 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.874 -1.004 0.133 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.224 -1.067 -0.143 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.294 0.356 -0.177 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.708 0.875 -1.520 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.902 1.279 0.845 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.608 2.268 0.531 0.00 0.00 O+0 HETATM 32 O UNK 0 -5.669 1.023 2.192 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.842 0.334 0.075 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.215 1.736 -0.007 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.923 1.632 0.681 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.446 2.587 1.298 0.00 0.00 O+0 HETATM 37 H UNK 0 6.851 0.202 0.999 0.00 0.00 H+0 HETATM 38 H UNK 0 8.260 1.267 0.782 0.00 0.00 H+0 HETATM 39 H UNK 0 8.275 -0.371 0.101 0.00 0.00 H+0 HETATM 40 H UNK 0 6.737 3.097 -1.406 0.00 0.00 H+0 HETATM 41 H UNK 0 7.631 2.131 -2.642 0.00 0.00 H+0 HETATM 42 H UNK 0 8.479 2.552 -1.122 0.00 0.00 H+0 HETATM 43 H UNK 0 5.526 0.836 -2.405 0.00 0.00 H+0 HETATM 44 H UNK 0 6.012 -1.235 -0.194 0.00 0.00 H+0 HETATM 45 H UNK 0 5.455 -1.654 -1.815 0.00 0.00 H+0 HETATM 46 H UNK 0 3.258 -0.678 -1.507 0.00 0.00 H+0 HETATM 47 H UNK 0 3.672 -1.850 -0.240 0.00 0.00 H+0 HETATM 48 H UNK 0 4.364 -0.200 1.292 0.00 0.00 H+0 HETATM 49 H UNK 0 3.137 2.271 0.679 0.00 0.00 H+0 HETATM 50 H UNK 0 4.845 1.919 0.749 0.00 0.00 H+0 HETATM 51 H UNK 0 4.050 1.762 -0.828 0.00 0.00 H+0 HETATM 52 H UNK 0 2.416 -1.223 1.637 0.00 0.00 H+0 HETATM 53 H UNK 0 1.875 0.231 3.255 0.00 0.00 H+0 HETATM 54 H UNK 0 2.808 1.499 2.470 0.00 0.00 H+0 HETATM 55 H UNK 0 0.121 1.644 2.883 0.00 0.00 H+0 HETATM 56 H UNK 0 0.835 2.201 1.294 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.132 -0.344 3.449 0.00 0.00 H+0 HETATM 58 H UNK 0 0.457 -1.692 2.475 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.295 -1.199 2.442 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.900 -2.168 -1.447 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.456 -3.582 0.555 0.00 0.00 H+0 HETATM 62 H UNK 0 1.044 -2.429 0.674 0.00 0.00 H+0 HETATM 63 H UNK 0 1.260 -1.891 -0.982 0.00 0.00 H+0 HETATM 64 H UNK 0 0.946 0.008 -1.821 0.00 0.00 H+0 HETATM 65 H UNK 0 1.684 1.389 -0.977 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.048 1.093 -0.859 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.177 -1.062 -2.587 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.616 0.641 -2.413 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.900 -0.668 -2.675 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.481 -2.435 0.478 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.332 -3.856 -1.177 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.394 -1.845 -1.796 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.541 -3.006 -0.459 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.737 -1.232 1.199 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.768 -0.565 0.514 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.890 1.427 -2.027 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.554 1.620 -1.448 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.132 0.062 -2.174 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.588 1.770 2.885 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.722 0.050 1.164 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.149 2.063 -1.059 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.917 2.439 0.487 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 4 CONECT 3 2 40 41 42 CONECT 4 2 5 43 CONECT 5 4 6 44 45 CONECT 6 5 7 46 47 CONECT 7 6 8 9 48 CONECT 8 7 49 50 51 CONECT 9 7 10 19 52 CONECT 10 9 11 53 54 CONECT 11 10 12 55 56 CONECT 12 11 13 14 19 CONECT 13 12 57 58 59 CONECT 14 12 15 35 CONECT 15 14 16 21 CONECT 16 15 17 18 60 CONECT 17 16 61 CONECT 18 16 19 62 63 CONECT 19 18 20 9 12 CONECT 20 19 64 65 66 CONECT 21 15 22 23 33 CONECT 22 21 67 68 69 CONECT 23 21 24 25 70 CONECT 24 23 71 CONECT 25 23 26 72 73 CONECT 26 25 27 28 74 CONECT 27 26 75 CONECT 28 26 29 30 33 CONECT 29 28 76 77 78 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 79 CONECT 33 28 34 21 80 CONECT 34 33 35 81 82 CONECT 35 34 36 14 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 13 CONECT 58 13 CONECT 59 13 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 20 CONECT 65 20 CONECT 66 20 CONECT 67 22 CONECT 68 22 CONECT 69 22 CONECT 70 23 CONECT 71 24 CONECT 72 25 CONECT 73 25 CONECT 74 26 CONECT 75 27 CONECT 76 29 CONECT 77 29 CONECT 78 29 CONECT 79 32 CONECT 80 33 CONECT 81 34 CONECT 82 34 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0023631 (Fomitellic acid A)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H] INCHI for NP0023631 (Fomitellic acid A)InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17-,18-,20-,21-,22-,23+,27+,28-,29-,30+/m1/s1 3D Structure for NP0023631 (Fomitellic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.6920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)[C@H](O)C[C@H](O)C(C)([C@@H]1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17?,18-,20-,21-,22-,23+,27+,28-,29-,30?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KDPKGPAHQJHMQT-DAEAPZEHSA-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 | NPA015754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8872160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10696817 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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