Showing NP-Card for Camphoratin J (NP0009538)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:07:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Camphoratin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,6S,7S,11S,14R,15R)-14-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,17-dione belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Camphoratin J is found in Taiwanofungus camphoratus. It was first documented in 2010 (PMID: 21028898). Based on a literature review very few articles have been published on (2S,6S,7S,11S,14R,15R)-14-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,17-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009538 (Camphoratin J)Mrv1652307012120333D 76 79 0 0 0 0 999 V2000 6.2093 0.5094 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.6160 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.8850 -2.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0776 -1.0994 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6973 0.1415 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5634 1.3064 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.1477 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3467 1.1415 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 1.6024 0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4027 0.6563 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8743 0.5014 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.2126 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -1.2359 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -2.2677 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.0353 1.3172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3220 -0.5893 0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1361 -1.7396 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -0.0057 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7067 -1.0935 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -0.1106 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7645 0.2254 2.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2423 1.3799 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 2.2738 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.4331 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3850 2.6634 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.3418 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9624 1.5912 -1.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5828 1.1761 -1.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9360 -1.5789 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3231 -2.9231 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -1.0994 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.9233 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.7502 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.2716 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -0.0860 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.8255 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.9476 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.3393 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 0.3299 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.0961 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 2.1862 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.6484 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -0.8455 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.9645 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.9124 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.5850 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.6715 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.1026 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.0134 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3584 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -2.2637 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.3535 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.5446 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -2.0076 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.7643 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.3857 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -1.1699 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 0.5210 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.3791 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.6534 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.5231 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 2.4317 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.4993 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 2.9728 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.1389 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 2.6957 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 1.0793 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 2.0778 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.5119 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -1.6930 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -3.6065 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -2.7782 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -3.4055 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.5426 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -0.2511 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.8943 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 12 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 16 7 1 0 0 0 0 26 18 1 0 0 0 0 16 10 1 0 0 0 0 28 11 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 24 61 1 6 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 1 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 1 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END 3D MOL for NP0009538 (Camphoratin J)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 6.2093 0.5094 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.6160 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.8850 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -1.0994 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 0.1415 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5634 1.3064 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.1477 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3467 1.1415 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 1.6024 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.6563 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8743 0.5014 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.2126 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -1.2359 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -2.2677 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.0353 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -0.5893 0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1361 -1.7396 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -0.0057 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7067 -1.0935 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -0.1106 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 0.2254 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 1.3799 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 2.2738 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.4331 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3850 2.6634 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.3418 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9624 1.5912 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 1.1761 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.5789 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3231 -2.9231 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -1.0994 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.9233 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.7502 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.2716 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -0.0860 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.8255 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.9476 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.3393 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 0.3299 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.0961 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 2.1862 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.6484 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -0.8455 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.9645 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.9124 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.5850 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.6715 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.1026 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.0134 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3584 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -2.2637 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.3535 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.5446 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -2.0076 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.7643 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.3857 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -1.1699 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 0.5210 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.3791 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.6534 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.5231 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 2.4317 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.4993 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 2.9728 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.1389 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 2.6957 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 1.0793 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 2.0778 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.5119 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -1.6930 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -3.6065 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -2.7782 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -3.4055 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.5426 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -0.2511 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.8943 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 12 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 2 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 16 7 1 0 26 18 1 0 16 10 1 0 28 11 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 1 6 40 1 0 6 41 1 0 6 42 1 0 7 43 1 1 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 6 15 49 1 0 15 50 1 0 17 51 1 0 17 52 1 0 17 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 24 61 1 6 25 62 1 0 25 63 1 0 25 64 1 0 26 65 1 1 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 1 30 71 1 0 30 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 M END 3D SDF for NP0009538 (Camphoratin J)Mrv1652307012120333D 76 79 0 0 0 0 999 V2000 6.2093 0.5094 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.6160 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.8850 -2.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0776 -1.0994 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6973 0.1415 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5634 1.3064 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.1477 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3467 1.1415 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 1.6024 0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4027 0.6563 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8743 0.5014 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.2126 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -1.2359 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -2.2677 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.0353 1.3172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3220 -0.5893 0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1361 -1.7396 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -0.0057 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7067 -1.0935 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -0.1106 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7645 0.2254 2.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2423 1.3799 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 2.2738 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.4331 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3850 2.6634 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.3418 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9624 1.5912 -1.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5828 1.1761 -1.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9360 -1.5789 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3231 -2.9231 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -1.0994 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.9233 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.7502 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.2716 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -0.0860 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.8255 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.9476 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.3393 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 0.3299 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.0961 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 2.1862 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.6484 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -0.8455 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.9645 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.9124 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.5850 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.6715 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.1026 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.0134 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3584 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -2.2637 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.3535 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.5446 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -2.0076 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.7643 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.3857 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -1.1699 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 0.5210 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.3791 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.6534 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.5231 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 2.4317 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.4993 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 2.9728 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.1389 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 2.6957 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 1.0793 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 2.0778 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.5119 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -1.6930 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -3.6065 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -2.7782 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -3.4055 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.5426 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -0.2511 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.8943 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 12 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 16 7 1 0 0 0 0 26 18 1 0 0 0 0 16 10 1 0 0 0 0 28 11 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 24 61 1 6 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 1 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 1 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END > <DATABASE_ID> NP0009538 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20-,22-,23+,24-,28+,29-/m1/s1 > <INCHI_KEY> JXSXNLFBDRMAEX-UKHACHFISA-N > <FORMULA> C29H44O3 > <MOLECULAR_WEIGHT> 440.668 > <EXACT_MASS> 440.329045277 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 52.704967861064496 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,6S,7S,11S,14R,15R)-14-[(2R,6R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione > <ALOGPS_LOGP> 5.32 > <JCHEM_LOGP> 6.1391508203333345 > <ALOGPS_LOGS> -5.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.83361558982192 > <JCHEM_PKA_STRONGEST_BASIC> -4.102627107116349 > <JCHEM_POLAR_SURFACE_AREA> 43.370000000000005 > <JCHEM_REFRACTIVITY> 130.7107 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.98e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,6S,7S,11S,14R,15R)-14-[(2R,6R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009538 (Camphoratin J)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 6.2093 0.5094 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.6160 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -0.8850 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -1.0994 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 0.1415 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5634 1.3064 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.1477 0.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3467 1.1415 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 1.6024 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.6563 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8743 0.5014 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.2126 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -1.2359 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -2.2677 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.0353 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -0.5893 0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1361 -1.7396 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -0.0057 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7067 -1.0935 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 -0.1106 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 0.2254 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 1.3799 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 2.2738 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.4331 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3850 2.6634 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.3418 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9624 1.5912 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 1.1761 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.5789 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3231 -2.9231 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -1.0994 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.9233 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.7502 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.2716 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -0.0860 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.8255 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -1.9476 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.3393 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 0.3299 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.0961 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 2.1862 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 1.6484 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -0.8455 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.9645 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.9124 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.5850 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.6715 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.1026 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.0134 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3584 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -2.2637 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.3535 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.5446 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -2.0076 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.7643 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.3857 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -1.1699 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 0.5210 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.3791 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.6534 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.5231 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 2.4317 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.4993 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 2.9728 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.1389 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 2.6957 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 1.0793 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 2.0778 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.5119 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -1.6930 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -3.6065 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -2.7782 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -3.4055 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.5426 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -0.2511 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.8943 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 12 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 2 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 16 7 1 0 26 18 1 0 16 10 1 0 28 11 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 1 6 40 1 0 6 41 1 0 6 42 1 0 7 43 1 1 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 6 15 49 1 0 15 50 1 0 17 51 1 0 17 52 1 0 17 53 1 0 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 24 61 1 6 25 62 1 0 25 63 1 0 25 64 1 0 26 65 1 1 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 29 70 1 1 30 71 1 0 30 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 M END PDB for NP0009538 (Camphoratin J)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 6.209 0.509 -1.373 0.00 0.00 C+0 HETATM 2 C UNK 0 5.529 -0.616 -1.259 0.00 0.00 C+0 HETATM 3 C UNK 0 4.402 -0.885 -2.152 0.00 0.00 C+0 HETATM 4 C UNK 0 3.078 -1.099 -1.441 0.00 0.00 C+0 HETATM 5 C UNK 0 2.697 0.142 -0.629 0.00 0.00 C+0 HETATM 6 C UNK 0 2.563 1.306 -1.530 0.00 0.00 C+0 HETATM 7 C UNK 0 1.656 -0.148 0.363 0.00 0.00 C+0 HETATM 8 C UNK 0 1.347 1.141 1.149 0.00 0.00 C+0 HETATM 9 C UNK 0 0.002 1.602 0.705 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.403 0.656 -0.412 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.874 0.501 -0.519 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.539 -0.213 0.372 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.803 -1.236 1.106 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.347 -2.268 1.560 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.353 -1.035 1.317 0.00 0.00 C+0 HETATM 16 C UNK 0 0.322 -0.589 0.001 0.00 0.00 C+0 HETATM 17 C UNK 0 0.136 -1.740 -0.926 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.974 -0.006 0.633 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.707 -1.093 -0.144 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.332 -0.111 2.078 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.765 0.225 2.386 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.242 1.380 1.589 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.907 2.274 2.067 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.887 1.433 0.149 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.385 2.663 -0.533 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.356 1.342 0.102 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.962 1.591 -1.314 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.583 1.176 -1.664 0.00 0.00 C+0 HETATM 29 C UNK 0 5.936 -1.579 -0.214 0.00 0.00 C+0 HETATM 30 C UNK 0 6.323 -2.923 -0.791 0.00 0.00 C+0 HETATM 31 O UNK 0 7.060 -1.099 0.450 0.00 0.00 O+0 HETATM 32 C UNK 0 6.830 -0.923 1.810 0.00 0.00 C+0 HETATM 33 H UNK 0 7.053 0.750 -0.732 0.00 0.00 H+0 HETATM 34 H UNK 0 5.966 1.272 -2.119 0.00 0.00 H+0 HETATM 35 H UNK 0 4.237 -0.086 -2.903 0.00 0.00 H+0 HETATM 36 H UNK 0 4.562 -1.825 -2.753 0.00 0.00 H+0 HETATM 37 H UNK 0 3.180 -1.948 -0.741 0.00 0.00 H+0 HETATM 38 H UNK 0 2.357 -1.339 -2.222 0.00 0.00 H+0 HETATM 39 H UNK 0 3.645 0.330 -0.031 0.00 0.00 H+0 HETATM 40 H UNK 0 2.086 1.096 -2.506 0.00 0.00 H+0 HETATM 41 H UNK 0 2.101 2.186 -1.042 0.00 0.00 H+0 HETATM 42 H UNK 0 3.591 1.648 -1.814 0.00 0.00 H+0 HETATM 43 H UNK 0 2.092 -0.846 1.125 0.00 0.00 H+0 HETATM 44 H UNK 0 1.361 0.965 2.245 0.00 0.00 H+0 HETATM 45 H UNK 0 2.115 1.912 0.936 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.762 1.585 1.509 0.00 0.00 H+0 HETATM 47 H UNK 0 0.028 2.672 0.348 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.010 1.103 -1.346 0.00 0.00 H+0 HETATM 49 H UNK 0 0.118 -2.013 1.547 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.143 -0.358 2.146 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.852 -2.264 -0.723 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.005 -1.353 -1.955 0.00 0.00 H+0 HETATM 53 H UNK 0 0.868 -2.545 -0.817 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.080 -2.008 -0.230 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.972 -0.764 -1.154 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.636 -1.386 0.378 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.191 -1.170 2.445 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.692 0.521 2.732 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.933 0.379 3.478 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.386 -0.653 2.119 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.333 0.523 -0.320 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.498 2.432 -1.616 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.677 3.499 -0.423 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.350 2.973 -0.074 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.938 2.139 0.738 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.110 2.696 -1.497 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.711 1.079 -1.985 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.983 2.078 -1.903 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.563 0.512 -2.550 0.00 0.00 H+0 HETATM 70 H UNK 0 5.133 -1.693 0.568 0.00 0.00 H+0 HETATM 71 H UNK 0 5.460 -3.607 -0.912 0.00 0.00 H+0 HETATM 72 H UNK 0 6.888 -2.778 -1.726 0.00 0.00 H+0 HETATM 73 H UNK 0 7.007 -3.406 -0.062 0.00 0.00 H+0 HETATM 74 H UNK 0 7.751 -0.543 2.293 0.00 0.00 H+0 HETATM 75 H UNK 0 5.965 -0.251 2.000 0.00 0.00 H+0 HETATM 76 H UNK 0 6.590 -1.894 2.288 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 29 CONECT 3 2 4 35 36 CONECT 4 3 5 37 38 CONECT 5 4 6 7 39 CONECT 6 5 40 41 42 CONECT 7 5 8 16 43 CONECT 8 7 9 44 45 CONECT 9 8 10 46 47 CONECT 10 9 11 16 48 CONECT 11 10 12 28 CONECT 12 11 13 18 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 49 50 CONECT 16 15 17 7 10 CONECT 17 16 51 52 53 CONECT 18 12 19 20 26 CONECT 19 18 54 55 56 CONECT 20 18 21 57 58 CONECT 21 20 22 59 60 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 61 CONECT 25 24 62 63 64 CONECT 26 24 27 18 65 CONECT 27 26 28 66 67 CONECT 28 27 11 68 69 CONECT 29 2 30 31 70 CONECT 30 29 71 72 73 CONECT 31 29 32 CONECT 32 31 74 75 76 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 15 CONECT 50 15 CONECT 51 17 CONECT 52 17 CONECT 53 17 CONECT 54 19 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 21 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 32 CONECT 75 32 CONECT 76 32 MASTER 0 0 0 0 0 0 0 0 76 0 158 0 END SMILES for NP0009538 (Camphoratin J)[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H] INCHI for NP0009538 (Camphoratin J)InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20-,22-,23+,24-,28+,29-/m1/s1 3D Structure for NP0009538 (Camphoratin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H44O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.6680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.32905 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,6S,7S,11S,14R,15R)-14-[(2R,6R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,6S,7S,11S,14R,15R)-14-[(2R,6R)-6-methoxy-5-methylideneheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,17-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20?,22-,23+,24-,28+,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JXSXNLFBDRMAEX-UKHACHFISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Cholestane steroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cholesterols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440966 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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