Showing NP-Card for Ganorbiformin A (NP0011380)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:05:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:08:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganorbiformin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganorbiformin A is found in Ganoderma and Ganoderma orbiforme. It was first documented in 2013 (PMID: 23280041). Based on a literature review very few articles have been published on (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(1S,2S,7R,9R,12R,14R,15R)-1,9,12-trihydroxy-2,6,6,12,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-14-yl]hept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011380 (Ganorbiformin A)Mrv1652307012121543D 88 91 0 0 0 0 999 V2000 6.7628 2.9474 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.0350 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 2.1120 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.1837 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.3109 -0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -1.0595 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0805 -1.0916 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -1.2584 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.4081 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.2936 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3693 -1.4487 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7347 -1.1563 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.5621 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 2.1160 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 0.0239 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5826 -1.4571 -0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1237 -1.6362 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2534 -1.3256 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -2.9571 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -0.6499 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.3504 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -1.0746 -1.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5038 -1.4198 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -0.4224 -1.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8041 0.3726 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1954 -0.0396 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1000 0.5773 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.5009 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.6175 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 0.1624 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 1.7823 1.6985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3738 1.6960 1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9187 0.4706 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9475 -0.6872 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.7408 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6347 1.8450 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.1632 1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1682 1.2741 1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3083 -0.0004 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4850 -0.9961 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 2.8350 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 2.6987 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 3.9778 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.5253 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.2142 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -1.8219 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.9820 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.3242 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.3652 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.4769 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -1.8457 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.4041 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 2.3257 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.5775 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.5979 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.6271 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.6945 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -2.0158 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.3267 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.1542 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.2469 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -3.5159 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.0714 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.3703 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.1853 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.2604 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.4493 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1161 0.7027 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 1.5072 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -0.1510 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -1.8180 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -2.1606 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -1.7237 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 2.6841 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 1.9712 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 2.6437 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 1.6741 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 -1.0740 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.3012 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -1.4936 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.6568 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 0.4836 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2156 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4669 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.1715 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.9876 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -1.1374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.6070 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 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 17 19 1 6 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 15 1 0 0 0 0 39 20 1 0 0 0 0 35 21 1 0 0 0 0 33 25 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 6 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 22 63 1 1 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 M END 3D MOL for NP0011380 (Ganorbiformin A)RDKit 3D 88 91 0 0 0 0 0 0 0 0999 V2000 6.7628 2.9474 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.0350 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 2.1120 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.1837 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.3109 -0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -1.0595 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -1.0916 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -1.2584 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.4081 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.2936 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3693 -1.4487 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7347 -1.1563 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.5621 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 2.1160 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 0.0239 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5826 -1.4571 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.6362 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2534 -1.3256 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -2.9571 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -0.6499 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.3504 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -1.0746 -1.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5038 -1.4198 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -0.4224 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 0.3726 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1954 -0.0396 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1000 0.5773 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.5009 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.6175 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 0.1624 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 1.7823 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 1.6960 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 0.4706 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9475 -0.6872 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.7408 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6347 1.8450 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.1632 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.2741 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -0.0004 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4850 -0.9961 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 2.8350 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 2.6987 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 3.9778 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.5253 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.2142 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -1.8219 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.9820 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.3242 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.3652 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.4769 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -1.8457 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.4041 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 2.3257 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.5775 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.5979 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.6271 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.6945 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -2.0158 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.3267 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.1542 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.2469 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -3.5159 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.0714 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.3703 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.1853 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.2604 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.4493 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1161 0.7027 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 1.5072 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -0.1510 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -1.8180 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -2.1606 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -1.7237 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 2.6841 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 1.9712 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 2.6437 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 1.6741 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 -1.0740 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.3012 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -1.4936 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.6568 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 0.4836 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2156 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4669 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.1715 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.9876 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -1.1374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.6070 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 6 17 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 15 1 0 39 20 1 0 35 21 1 0 33 25 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 6 6 45 1 0 6 46 1 0 7 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 12 51 1 0 13 52 1 1 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 16 58 1 0 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 22 63 1 1 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 6 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 31 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 36 81 1 0 37 82 1 0 37 83 1 0 38 84 1 0 38 85 1 0 40 86 1 0 40 87 1 0 40 88 1 0 M END 3D SDF for NP0011380 (Ganorbiformin A)Mrv1652307012121543D 88 91 0 0 0 0 999 V2000 6.7628 2.9474 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.0350 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 2.1120 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.1837 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.3109 -0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -1.0595 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0805 -1.0916 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -1.2584 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.4081 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.2936 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3693 -1.4487 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7347 -1.1563 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.5621 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 2.1160 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 0.0239 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5826 -1.4571 -0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1237 -1.6362 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2534 -1.3256 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -2.9571 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -0.6499 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.3504 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -1.0746 -1.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5038 -1.4198 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -0.4224 -1.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8041 0.3726 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1954 -0.0396 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1000 0.5773 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.5009 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.6175 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 0.1624 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 1.7823 1.6985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3738 1.6960 1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9187 0.4706 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9475 -0.6872 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.7408 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6347 1.8450 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.1632 1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1682 1.2741 1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3083 -0.0004 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4850 -0.9961 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 2.8350 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 2.6987 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 3.9778 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.5253 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.2142 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -1.8219 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.9820 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.3242 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.3652 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.4769 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -1.8457 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.4041 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 2.3257 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.5775 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.5979 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.6271 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.6945 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -2.0158 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.3267 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.1542 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.2469 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -3.5159 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.0714 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.3703 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.1853 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.2604 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.4493 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1161 0.7027 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 1.5072 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -0.1510 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -1.8180 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -2.1606 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -1.7237 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 2.6841 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 1.9712 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 2.6437 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 1.6741 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 -1.0740 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.3012 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -1.4936 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.6568 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 0.4836 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2156 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4669 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.1715 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.9876 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -1.1374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.6070 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 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 17 19 1 6 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 15 1 0 0 0 0 39 20 1 0 0 0 0 35 21 1 0 0 0 0 33 25 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 6 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 22 63 1 1 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 M END > <DATABASE_ID> NP0011380 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@](O[H])(C2=C3[C@]([H])(O[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48O8/c1-17(27(36)37)9-10-22(40-19(3)33)18(2)20-16-31(8,38)26-25-21(34)15-23-28(4,5)24(35)11-12-30(23,7)32(25,39)14-13-29(20,26)6/h9,18,20-23,34,38-39H,10-16H2,1-8H3,(H,36,37)/b17-9+/t18-,20+,21+,22-,23-,29+,30-,31+,32+/m0/s1 > <INCHI_KEY> DZEJAEGGININJV-FGFSZNLVSA-N > <FORMULA> C32H48O8 > <MOLECULAR_WEIGHT> 560.728 > <EXACT_MASS> 560.334918506 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 62.637835280674416 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(1S,2S,7R,9R,12R,14R,15R)-1,9,12-trihydroxy-2,6,6,12,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]hept-2-enoic acid > <ALOGPS_LOGP> 3.39 > <JCHEM_LOGP> 3.1097685483333324 > <ALOGPS_LOGS> -5.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.589587382849398 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.400590867174033 > <JCHEM_PKA_STRONGEST_BASIC> -3.018584755678238 > <JCHEM_POLAR_SURFACE_AREA> 141.36 > <JCHEM_REFRACTIVITY> 150.75180000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.41e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(1S,2S,7R,9R,12R,14R,15R)-1,9,12-trihydroxy-2,6,6,12,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]hept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011380 (Ganorbiformin A)RDKit 3D 88 91 0 0 0 0 0 0 0 0999 V2000 6.7628 2.9474 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.0350 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 2.1120 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.1837 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.3109 -0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -1.0595 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -1.0916 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -1.2584 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.4081 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.2936 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3693 -1.4487 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7347 -1.1563 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.5621 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 2.1160 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 0.0239 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5826 -1.4571 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.6362 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2534 -1.3256 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -2.9571 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -0.6499 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -0.3504 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -1.0746 -1.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5038 -1.4198 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -0.4224 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 0.3726 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1954 -0.0396 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1000 0.5773 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.5009 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.6175 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 0.1624 1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 1.7823 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 1.6960 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 0.4706 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9475 -0.6872 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.7408 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6347 1.8450 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.1632 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.2741 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -0.0004 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4850 -0.9961 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 2.8350 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 2.6987 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 3.9778 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.5253 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.2142 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -1.8219 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.9820 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.3242 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.3652 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.4769 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -1.8457 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.4041 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 2.3257 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.5775 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 2.5979 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.6271 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -1.6945 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -2.0158 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.3267 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.1542 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.2469 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -3.5159 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.0714 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.3703 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 0.1853 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.2604 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.4493 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1161 0.7027 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6423 1.5072 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -0.1510 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -1.8180 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -2.1606 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -1.7237 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 2.6841 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 1.9712 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 2.6437 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 1.6741 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 -1.0740 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.3012 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -1.4936 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.6568 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 0.4836 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2156 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4669 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.1715 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.9876 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -1.1374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.6070 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 6 17 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 15 1 0 39 20 1 0 35 21 1 0 33 25 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 6 6 45 1 0 6 46 1 0 7 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 12 51 1 0 13 52 1 1 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 16 58 1 0 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 22 63 1 1 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 6 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 31 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 34 78 1 0 34 79 1 0 34 80 1 0 36 81 1 0 37 82 1 0 37 83 1 0 38 84 1 0 38 85 1 0 40 86 1 0 40 87 1 0 40 88 1 0 M END PDB for NP0011380 (Ganorbiformin A)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 6.763 2.947 0.376 0.00 0.00 C+0 HETATM 2 C UNK 0 5.793 2.035 -0.325 0.00 0.00 C+0 HETATM 3 O UNK 0 5.766 2.112 -1.578 0.00 0.00 O+0 HETATM 4 O UNK 0 5.004 1.184 0.427 0.00 0.00 O+0 HETATM 5 C UNK 0 4.072 0.311 -0.284 0.00 0.00 C+0 HETATM 6 C UNK 0 4.680 -1.060 0.075 0.00 0.00 C+0 HETATM 7 C UNK 0 6.080 -1.092 -0.429 0.00 0.00 C+0 HETATM 8 C UNK 0 7.069 -1.258 0.455 0.00 0.00 C+0 HETATM 9 C UNK 0 6.793 -1.408 1.902 0.00 0.00 C+0 HETATM 10 C UNK 0 8.444 -1.294 -0.004 0.00 0.00 C+0 HETATM 11 O UNK 0 9.369 -1.449 0.814 0.00 0.00 O+0 HETATM 12 O UNK 0 8.735 -1.156 -1.343 0.00 0.00 O+0 HETATM 13 C UNK 0 2.748 0.562 0.341 0.00 0.00 C+0 HETATM 14 C UNK 0 2.559 2.116 0.147 0.00 0.00 C+0 HETATM 15 C UNK 0 1.545 0.024 -0.408 0.00 0.00 C+0 HETATM 16 C UNK 0 1.583 -1.457 -0.692 0.00 0.00 C+0 HETATM 17 C UNK 0 0.124 -1.636 -1.210 0.00 0.00 C+0 HETATM 18 C UNK 0 0.253 -1.326 -2.691 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.173 -2.957 -0.942 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.688 -0.650 -0.463 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.961 -0.350 -0.447 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.928 -1.075 -1.301 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.504 -1.420 -2.562 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.260 -0.422 -1.480 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.804 0.373 -0.375 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.195 -0.040 -0.050 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.100 0.577 -1.133 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.467 -1.501 -0.045 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.605 0.618 1.219 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.547 0.162 1.831 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.875 1.782 1.698 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.374 1.696 1.601 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.919 0.471 0.840 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.947 -0.687 1.765 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.509 0.741 0.375 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.635 1.845 -0.518 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.642 1.163 1.477 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.168 1.274 1.019 0.00 0.00 C+0 HETATM 39 C UNK 0 0.308 -0.000 0.481 0.00 0.00 C+0 HETATM 40 C UNK 0 0.485 -0.996 1.616 0.00 0.00 C+0 HETATM 41 H UNK 0 6.646 2.835 1.477 0.00 0.00 H+0 HETATM 42 H UNK 0 7.801 2.699 0.117 0.00 0.00 H+0 HETATM 43 H UNK 0 6.454 3.978 0.088 0.00 0.00 H+0 HETATM 44 H UNK 0 4.109 0.525 -1.332 0.00 0.00 H+0 HETATM 45 H UNK 0 4.694 -1.214 1.151 0.00 0.00 H+0 HETATM 46 H UNK 0 4.151 -1.822 -0.498 0.00 0.00 H+0 HETATM 47 H UNK 0 6.258 -0.982 -1.479 0.00 0.00 H+0 HETATM 48 H UNK 0 6.218 -2.324 2.133 0.00 0.00 H+0 HETATM 49 H UNK 0 7.757 -1.365 2.443 0.00 0.00 H+0 HETATM 50 H UNK 0 6.250 -0.477 2.229 0.00 0.00 H+0 HETATM 51 H UNK 0 8.445 -1.846 -2.036 0.00 0.00 H+0 HETATM 52 H UNK 0 2.661 0.404 1.397 0.00 0.00 H+0 HETATM 53 H UNK 0 1.962 2.326 -0.744 0.00 0.00 H+0 HETATM 54 H UNK 0 2.172 2.578 1.047 0.00 0.00 H+0 HETATM 55 H UNK 0 3.541 2.598 -0.043 0.00 0.00 H+0 HETATM 56 H UNK 0 1.311 0.627 -1.287 0.00 0.00 H+0 HETATM 57 H UNK 0 2.260 -1.694 -1.550 0.00 0.00 H+0 HETATM 58 H UNK 0 1.718 -2.016 0.203 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.127 -0.327 -2.974 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.093 -2.154 -3.336 0.00 0.00 H+0 HETATM 61 H UNK 0 1.359 -1.247 -2.974 0.00 0.00 H+0 HETATM 62 H UNK 0 0.120 -3.516 -1.702 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.091 -2.071 -0.778 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.565 -2.370 -2.788 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.236 0.185 -2.438 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.967 -1.260 -1.768 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.890 1.449 -0.731 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.116 0.703 -0.762 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.642 1.507 -1.526 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.090 -0.151 -1.971 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.205 -1.818 -0.840 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.601 -2.161 -0.061 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.026 -1.724 0.912 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.278 2.684 1.154 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.166 1.971 2.770 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.027 2.644 1.123 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.934 1.674 2.612 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.971 -1.074 1.974 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.610 -0.301 2.775 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.234 -1.494 1.537 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.249 2.657 -0.140 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.639 0.484 2.345 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.879 2.216 1.801 0.00 0.00 H+0 HETATM 84 H UNK 0 0.363 1.467 2.000 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.041 2.172 0.413 0.00 0.00 H+0 HETATM 86 H UNK 0 0.078 -1.988 1.368 0.00 0.00 H+0 HETATM 87 H UNK 0 1.542 -1.137 1.924 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.066 -0.607 2.502 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 44 CONECT 6 5 7 45 46 CONECT 7 6 8 47 CONECT 8 7 9 10 CONECT 9 8 48 49 50 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 51 CONECT 13 5 14 15 52 CONECT 14 13 53 54 55 CONECT 15 13 16 39 56 CONECT 16 15 17 57 58 CONECT 17 16 18 19 20 CONECT 18 17 59 60 61 CONECT 19 17 62 CONECT 20 17 21 39 CONECT 21 20 22 35 CONECT 22 21 23 24 63 CONECT 23 22 64 CONECT 24 22 25 65 66 CONECT 25 24 26 33 67 CONECT 26 25 27 28 29 CONECT 27 26 68 69 70 CONECT 28 26 71 72 73 CONECT 29 26 30 31 CONECT 30 29 CONECT 31 29 32 74 75 CONECT 32 31 33 76 77 CONECT 33 32 34 35 25 CONECT 34 33 78 79 80 CONECT 35 33 36 37 21 CONECT 36 35 81 CONECT 37 35 38 82 83 CONECT 38 37 39 84 85 CONECT 39 38 40 15 20 CONECT 40 39 86 87 88 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 9 CONECT 49 9 CONECT 50 9 CONECT 51 12 CONECT 52 13 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 22 CONECT 64 23 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 31 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 36 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 38 CONECT 86 40 CONECT 87 40 CONECT 88 40 MASTER 0 0 0 0 0 0 0 0 88 0 182 0 END SMILES for NP0011380 (Ganorbiformin A)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@](O[H])(C2=C3[C@]([H])(O[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0011380 (Ganorbiformin A)InChI=1S/C32H48O8/c1-17(27(36)37)9-10-22(40-19(3)33)18(2)20-16-31(8,38)26-25-21(34)15-23-28(4,5)24(35)11-12-30(23,7)32(25,39)14-13-29(20,26)6/h9,18,20-23,34,38-39H,10-16H2,1-8H3,(H,36,37)/b17-9+/t18-,20+,21+,22-,23-,29+,30-,31+,32+/m0/s1 3D Structure for NP0011380 (Ganorbiformin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H48O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 560.7280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 560.33492 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(1S,2S,7R,9R,12R,14R,15R)-1,9,12-trihydroxy-2,6,6,12,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]hept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(1S,2S,7R,9R,12R,14R,15R)-1,9,12-trihydroxy-2,6,6,12,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]hept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@@](C)(O)C2=C3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48O8/c1-17(27(36)37)9-10-22(40-19(3)33)18(2)20-16-31(8,38)26-25-21(34)15-23-28(4,5)24(35)11-12-30(23,7)32(25,39)14-13-29(20,26)6/h9,18,20-23,34,38-39H,10-16H2,1-8H3,(H,36,37)/b17-9+/t18-,20+,21+,22-,23-,29+,30-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DZEJAEGGININJV-FGFSZNLVSA-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 | NPA007658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58825937 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71573692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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