Showing NP-Card for Ganorbiformin D (NP0011383)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:05:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:08:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganorbiformin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganorbiformin D 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 (5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,12S,14R,15R)-12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011383 (Ganorbiformin D)Mrv1652307012121543D 92 95 0 0 0 0 999 V2000 5.1156 -0.8836 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.0346 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.0345 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -0.3701 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 0.4520 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8329 1.1118 -1.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6829 1.8980 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 3.1869 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 3.9670 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 3.8769 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 5.1302 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 3.1479 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.2945 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8200 -1.2468 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.0101 -1.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7287 -2.0783 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3084 -2.4160 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1072 -3.6895 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -4.6315 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -5.9978 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -4.2496 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.3925 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0880 -1.9330 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -0.8076 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2620 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.8706 -1.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1226 0.6476 -1.9112 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4657 -0.2326 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6724 0.5708 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 0.9389 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 2.3637 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.0666 -1.1578 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8053 1.2263 -0.6923 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9042 1.6752 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 2.6702 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.8198 1.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2273 -0.2501 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.6452 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.1444 1.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9487 -0.2627 2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1489 -1.3587 1.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9652 -2.4821 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.3626 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -1.6278 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.2183 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.2970 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.7657 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 0.3239 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 1.3457 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 4.0004 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 4.9559 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 3.4499 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 2.7573 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 0.4190 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.1759 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5092 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.7597 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.4671 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.6770 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.9521 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.3337 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -6.5579 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -5.9825 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -6.5313 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -3.0309 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.9059 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.5132 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.5430 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 1.9863 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.6160 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.3184 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6494 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.6361 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.1519 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.4331 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.9893 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 2.8192 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.2248 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 1.9955 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 1.9626 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 0.2598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 0.2852 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.6422 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -1.0100 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 1.6874 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.6718 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 1.1770 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.8019 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -0.7438 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 0.5239 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6569 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.8698 0.2743 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 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 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 28 15 1 0 0 0 0 39 30 1 0 0 0 0 28 22 1 0 0 0 0 41 24 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 6 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 1 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 6 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 42 92 1 0 0 0 0 M END 3D MOL for NP0011383 (Ganorbiformin D)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 5.1156 -0.8836 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.0346 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.0345 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -0.3701 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 0.4520 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8329 1.1118 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 1.8980 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 3.1869 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 3.9670 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 3.8769 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 5.1302 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 3.1479 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.2945 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8200 -1.2468 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.0101 -1.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7287 -2.0783 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 -2.4160 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1072 -3.6895 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -4.6315 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -5.9978 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -4.2496 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.3925 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0880 -1.9330 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -0.8076 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2620 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.8706 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.6476 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.2326 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6724 0.5708 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 0.9389 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 2.3637 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.0666 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 1.2263 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 1.6752 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 2.6702 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.8198 1.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2273 -0.2501 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.6452 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.1444 1.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9487 -0.2627 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -1.3587 1.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9652 -2.4821 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.3626 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -1.6278 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.2183 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.2970 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.7657 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 0.3239 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 1.3457 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 4.0004 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 4.9559 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 3.4499 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 2.7573 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 0.4190 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.1759 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5092 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.7597 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.4671 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.6770 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.9521 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.3337 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -6.5579 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -5.9825 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -6.5313 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -3.0309 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.9059 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.5132 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.5430 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 1.9863 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.6160 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.3184 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6494 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.6361 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.1519 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.4331 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.9893 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 2.8192 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.2248 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 1.9955 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 1.9626 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 0.2598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 0.2852 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.6422 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -1.0100 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 1.6874 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.6718 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 1.1770 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.8019 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -0.7438 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 0.5239 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6569 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.8698 0.2743 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 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 6 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 25 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 28 15 1 0 39 30 1 0 28 22 1 0 41 24 1 0 1 43 1 0 1 44 1 0 1 45 1 0 5 46 1 1 6 47 1 0 6 48 1 0 7 49 1 0 9 50 1 0 9 51 1 0 9 52 1 0 12 53 1 0 13 54 1 6 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 16 59 1 0 16 60 1 0 17 61 1 1 20 62 1 0 20 63 1 0 20 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 37 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 38 87 1 0 39 88 1 6 40 89 1 0 40 90 1 0 41 91 1 1 42 92 1 0 M END 3D SDF for NP0011383 (Ganorbiformin D)Mrv1652307012121543D 92 95 0 0 0 0 999 V2000 5.1156 -0.8836 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.0346 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.0345 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -0.3701 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 0.4520 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8329 1.1118 -1.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6829 1.8980 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 3.1869 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 3.9670 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 3.8769 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 5.1302 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 3.1479 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.2945 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8200 -1.2468 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.0101 -1.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7287 -2.0783 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3084 -2.4160 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1072 -3.6895 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -4.6315 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -5.9978 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -4.2496 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.3925 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0880 -1.9330 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -0.8076 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2620 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.8706 -1.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1226 0.6476 -1.9112 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4657 -0.2326 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6724 0.5708 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 0.9389 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 2.3637 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.0666 -1.1578 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8053 1.2263 -0.6923 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9042 1.6752 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 2.6702 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.8198 1.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2273 -0.2501 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.6452 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.1444 1.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9487 -0.2627 2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1489 -1.3587 1.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9652 -2.4821 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.3626 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -1.6278 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.2183 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.2970 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.7657 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 0.3239 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 1.3457 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 4.0004 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 4.9559 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 3.4499 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 2.7573 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 0.4190 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.1759 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5092 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.7597 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.4671 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.6770 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.9521 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.3337 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -6.5579 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -5.9825 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -6.5313 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -3.0309 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.9059 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.5132 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.5430 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 1.9863 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.6160 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.3184 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6494 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.6361 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.1519 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.4331 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.9893 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 2.8192 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.2248 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 1.9955 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 1.9626 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 0.2598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 0.2852 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.6422 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -1.0100 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 1.6874 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.6718 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 1.1770 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.8019 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -0.7438 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 0.5239 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6569 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.8698 0.2743 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 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 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 28 15 1 0 0 0 0 39 30 1 0 0 0 0 28 22 1 0 0 0 0 41 24 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 6 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 1 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 6 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 42 92 1 0 0 0 0 M END > <DATABASE_ID> NP0011383 > <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@]([H])(OC(=O)C([H])([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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40)/b18-10+/t19-,23+,24+,25-,26-,28-,32+,33+,34-/m0/s1 > <INCHI_KEY> PIXCAIMOZGDGSW-CAJDEKPGSA-N > <FORMULA> C34H50O8 > <MOLECULAR_WEIGHT> 586.766 > <EXACT_MASS> 586.35056857 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 65.13737104390651 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,12S,14R,15R)-12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 4.97 > <JCHEM_LOGP> 4.573756715333332 > <ALOGPS_LOGS> -5.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.572979650666625 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.416203710896134 > <JCHEM_PKA_STRONGEST_BASIC> -2.985577247518525 > <JCHEM_POLAR_SURFACE_AREA> 127.2 > <JCHEM_REFRACTIVITY> 158.36610000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,12S,14R,15R)-12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011383 (Ganorbiformin D)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 5.1156 -0.8836 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.0346 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.0345 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -0.3701 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 0.4520 -0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8329 1.1118 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 1.8980 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 3.1869 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 3.9670 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 3.8769 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 5.1302 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 3.1479 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.2945 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8200 -1.2468 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.0101 -1.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7287 -2.0783 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 -2.4160 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1072 -3.6895 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -4.6315 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -5.9978 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -4.2496 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.3925 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0880 -1.9330 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -0.8076 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2620 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.8706 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.6476 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.2326 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6724 0.5708 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 0.9389 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 2.3637 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 1.0666 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 1.2263 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 1.6752 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 2.6702 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.8198 1.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2273 -0.2501 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.6452 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 0.1444 1.1157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9487 -0.2627 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -1.3587 1.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9652 -2.4821 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.3626 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -1.6278 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.2183 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.2970 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.7657 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 0.3239 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 1.3457 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 4.0004 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 4.9559 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 3.4499 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 2.7573 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 0.4190 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.1759 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5092 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.7597 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.4671 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.6770 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.9521 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.3337 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -6.5579 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -5.9825 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -6.5313 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -3.0309 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.9059 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.5132 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.5430 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 1.9863 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.6160 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.3184 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6494 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 1.6361 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.1519 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.4331 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.9893 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 2.8192 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.2248 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 1.9955 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 1.9626 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 0.2598 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 0.2852 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.6422 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -1.0100 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 1.6874 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.6718 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 1.1770 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.8019 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -0.7438 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 0.5239 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6569 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.8698 0.2743 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 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 6 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 25 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 28 15 1 0 39 30 1 0 28 22 1 0 41 24 1 0 1 43 1 0 1 44 1 0 1 45 1 0 5 46 1 1 6 47 1 0 6 48 1 0 7 49 1 0 9 50 1 0 9 51 1 0 9 52 1 0 12 53 1 0 13 54 1 6 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 16 59 1 0 16 60 1 0 17 61 1 1 20 62 1 0 20 63 1 0 20 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 37 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 38 87 1 0 39 88 1 6 40 89 1 0 40 90 1 0 41 91 1 1 42 92 1 0 M END PDB for NP0011383 (Ganorbiformin D)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 5.116 -0.884 2.555 0.00 0.00 C+0 HETATM 2 C UNK 0 4.424 -0.035 1.549 0.00 0.00 C+0 HETATM 3 O UNK 0 3.882 1.034 1.921 0.00 0.00 O+0 HETATM 4 O UNK 0 4.348 -0.370 0.210 0.00 0.00 O+0 HETATM 5 C UNK 0 3.679 0.452 -0.735 0.00 0.00 C+0 HETATM 6 C UNK 0 4.833 1.112 -1.538 0.00 0.00 C+0 HETATM 7 C UNK 0 5.683 1.898 -0.615 0.00 0.00 C+0 HETATM 8 C UNK 0 5.864 3.187 -0.745 0.00 0.00 C+0 HETATM 9 C UNK 0 5.223 3.967 -1.842 0.00 0.00 C+0 HETATM 10 C UNK 0 6.721 3.877 0.212 0.00 0.00 C+0 HETATM 11 O UNK 0 6.903 5.130 0.091 0.00 0.00 O+0 HETATM 12 O UNK 0 7.309 3.148 1.220 0.00 0.00 O+0 HETATM 13 C UNK 0 2.874 -0.295 -1.691 0.00 0.00 C+0 HETATM 14 C UNK 0 3.820 -1.247 -2.452 0.00 0.00 C+0 HETATM 15 C UNK 0 1.656 -1.010 -1.311 0.00 0.00 C+0 HETATM 16 C UNK 0 1.729 -2.078 -0.292 0.00 0.00 C+0 HETATM 17 C UNK 0 0.308 -2.416 0.054 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.107 -3.689 -0.316 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.540 -4.632 0.562 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.992 -5.998 0.189 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.532 -4.250 1.772 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.504 -1.393 -0.642 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.088 -1.933 -1.915 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.642 -0.808 0.108 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.167 0.262 -0.483 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.560 0.871 -1.698 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.123 0.648 -1.911 0.00 0.00 C+0 HETATM 28 C UNK 0 0.466 -0.233 -0.866 0.00 0.00 C+0 HETATM 29 C UNK 0 0.672 0.571 0.367 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.402 0.939 0.002 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.057 2.364 0.409 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.399 1.067 -1.158 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.805 1.226 -0.692 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.904 1.675 0.712 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.517 2.670 1.066 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.190 0.820 1.732 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.227 -0.250 2.109 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.896 1.645 2.938 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.023 0.144 1.116 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.949 -0.263 2.078 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.149 -1.359 1.353 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.965 -2.482 1.167 0.00 0.00 O+0 HETATM 43 H UNK 0 5.970 -1.363 2.027 0.00 0.00 H+0 HETATM 44 H UNK 0 4.377 -1.628 2.925 0.00 0.00 H+0 HETATM 45 H UNK 0 5.456 -0.218 3.372 0.00 0.00 H+0 HETATM 46 H UNK 0 3.255 1.297 -0.189 0.00 0.00 H+0 HETATM 47 H UNK 0 4.384 1.766 -2.309 0.00 0.00 H+0 HETATM 48 H UNK 0 5.405 0.324 -2.066 0.00 0.00 H+0 HETATM 49 H UNK 0 6.154 1.346 0.185 0.00 0.00 H+0 HETATM 50 H UNK 0 4.125 4.000 -1.757 0.00 0.00 H+0 HETATM 51 H UNK 0 5.677 4.956 -1.900 0.00 0.00 H+0 HETATM 52 H UNK 0 5.443 3.450 -2.808 0.00 0.00 H+0 HETATM 53 H UNK 0 6.749 2.757 1.987 0.00 0.00 H+0 HETATM 54 H UNK 0 2.558 0.419 -2.527 0.00 0.00 H+0 HETATM 55 H UNK 0 3.274 -2.176 -2.725 0.00 0.00 H+0 HETATM 56 H UNK 0 4.630 -1.509 -1.747 0.00 0.00 H+0 HETATM 57 H UNK 0 4.277 -0.760 -3.329 0.00 0.00 H+0 HETATM 58 H UNK 0 1.286 -1.467 -2.322 0.00 0.00 H+0 HETATM 59 H UNK 0 2.200 -1.677 0.621 0.00 0.00 H+0 HETATM 60 H UNK 0 2.343 -2.952 -0.567 0.00 0.00 H+0 HETATM 61 H UNK 0 0.176 -2.334 1.147 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.177 -6.558 -0.313 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.844 -5.982 -0.521 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.240 -6.531 1.129 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.840 -3.031 -1.960 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.198 -1.906 -1.952 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.722 -1.513 -2.841 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.168 0.543 -2.592 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.728 1.986 -1.675 0.00 0.00 H+0 HETATM 70 H UNK 0 0.478 1.616 -1.857 0.00 0.00 H+0 HETATM 71 H UNK 0 0.062 0.318 -2.965 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.250 0.649 0.998 0.00 0.00 H+0 HETATM 73 H UNK 0 0.942 1.636 0.164 0.00 0.00 H+0 HETATM 74 H UNK 0 1.515 0.152 0.943 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.002 2.433 0.764 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.077 2.989 -0.529 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.770 2.819 1.095 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.268 0.225 -1.856 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.124 1.996 -1.737 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.381 1.963 -1.301 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.365 0.260 -0.780 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.205 0.285 2.187 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.986 -0.642 3.100 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.323 -1.010 1.316 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.814 1.687 3.202 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.344 2.672 2.898 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.367 1.177 3.849 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.391 -0.802 0.641 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.422 -0.744 2.955 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.222 0.524 2.327 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.392 -1.657 2.093 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.880 -2.870 0.274 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 46 CONECT 6 5 7 47 48 CONECT 7 6 8 49 CONECT 8 7 9 10 CONECT 9 8 50 51 52 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 53 CONECT 13 5 14 15 54 CONECT 14 13 55 56 57 CONECT 15 13 16 28 58 CONECT 16 15 17 59 60 CONECT 17 16 18 22 61 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 62 63 64 CONECT 21 19 CONECT 22 17 23 24 28 CONECT 23 22 65 66 67 CONECT 24 22 25 41 CONECT 25 24 26 30 CONECT 26 25 27 68 69 CONECT 27 26 28 70 71 CONECT 28 27 29 15 22 CONECT 29 28 72 73 74 CONECT 30 25 31 32 39 CONECT 31 30 75 76 77 CONECT 32 30 33 78 79 CONECT 33 32 34 80 81 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 39 CONECT 37 36 82 83 84 CONECT 38 36 85 86 87 CONECT 39 36 40 30 88 CONECT 40 39 41 89 90 CONECT 41 40 42 24 91 CONECT 42 41 92 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 9 CONECT 51 9 CONECT 52 9 CONECT 53 12 CONECT 54 13 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 20 CONECT 63 20 CONECT 64 20 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 31 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 37 CONECT 83 37 CONECT 84 37 CONECT 85 38 CONECT 86 38 CONECT 87 38 CONECT 88 39 CONECT 89 40 CONECT 90 40 CONECT 91 41 CONECT 92 42 MASTER 0 0 0 0 0 0 0 0 92 0 190 0 END SMILES for NP0011383 (Ganorbiformin D)[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@]([H])(OC(=O)C([H])([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(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0011383 (Ganorbiformin D)InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40)/b18-10+/t19-,23+,24+,25-,26-,28-,32+,33+,34-/m0/s1 3D Structure for NP0011383 (Ganorbiformin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H50O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 586.7660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 586.35057 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,12S,14R,15R)-12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,12S,14R,15R)-12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](CC=C(C)C(O)=O)OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40)/t19-,23+,24+,25-,26-,28-,32+,33+,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PIXCAIMOZGDGSW-CAJDEKPGSA-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 | NPA019452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588512 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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