Showing NP-Card for Colossolactone VII (NP0007820)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:19:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:58:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Colossolactone VII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Colossolactone VII is found in Ganoderma and Ganoderma colossum. It was first documented in 2008 (PMID: 18547117). Based on a literature review very few articles have been published on Colossolactone VII. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007820 (Colossolactone VII)Mrv1652307012119533D 90 93 0 0 0 0 999 V2000 -6.1274 -3.2606 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -2.4257 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -1.0738 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -0.7001 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.1088 1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8065 -0.0251 1.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3509 0.1810 -0.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8007 -0.8952 -0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1679 -1.0256 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -1.8994 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -1.8816 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -2.6894 -2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.1130 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.4098 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.8537 -2.1666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7684 1.5208 -2.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.5388 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5037 2.4178 -0.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 1.8994 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 3.1111 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.5210 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.5736 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5417 1.5717 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 0.9398 -1.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6263 0.3124 -1.2138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3698 -0.5152 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2804 -1.6509 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9384 -2.5339 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.2566 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4752 -0.4755 -0.5561 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9169 0.8799 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8156 1.3677 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 2.7572 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 0.5106 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.9324 3.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.7443 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.8126 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5604 -1.7366 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1633 1.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2778 -0.9827 1.1216 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8189 -3.7749 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -4.0702 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0680 -2.7041 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.3665 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 0.8939 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -1.0674 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.6214 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8059 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.9176 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -2.3293 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.8130 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -2.3310 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.0727 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 1.6300 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 1.0572 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.5858 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.1173 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 1.3755 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3914 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 2.8244 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 2.7845 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 2.8439 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 4.2056 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 4.3218 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.2881 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 1.9310 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 2.4829 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 2.0315 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.5211 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.1045 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.3557 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.1235 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.3303 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.9825 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -3.4018 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.9710 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -2.2467 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -0.9929 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -0.4088 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 1.5087 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 2.8566 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 3.5321 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 2.8536 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.4745 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7992 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -1.7058 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.5803 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -2.2257 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.6353 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.9975 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 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 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 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 18 20 1 0 0 0 0 18 21 1 6 0 0 0 14 22 1 0 0 0 0 22 23 1 1 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 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 26 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 17 7 1 0 0 0 0 37 22 1 0 0 0 0 40 13 1 0 0 0 0 36 29 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 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 1 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 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 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 1 0 0 0 27 73 1 6 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 M END 3D MOL for NP0007820 (Colossolactone VII)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -6.1274 -3.2606 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -2.4257 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -1.0738 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -0.7001 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.1088 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -0.0251 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 0.1810 -0.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8007 -0.8952 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.0256 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -1.8994 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -1.8816 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -2.6894 -2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.1130 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.4098 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.8537 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 1.5208 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.5388 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5037 2.4178 -0.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 1.8994 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 3.1111 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.5210 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.5736 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5417 1.5717 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 0.9398 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 0.3124 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -0.5152 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2804 -1.6509 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9384 -2.5339 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.2566 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4752 -0.4755 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 0.8799 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8156 1.3677 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 2.7572 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 0.5106 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.9324 3.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.7443 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.8126 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5604 -1.7366 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1633 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -0.9827 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8189 -3.7749 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -4.0702 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0680 -2.7041 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.3665 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 0.8939 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -1.0674 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.6214 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8059 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.9176 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -2.3293 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.8130 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -2.3310 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.0727 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 1.6300 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 1.0572 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.5858 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.1173 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 1.3755 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3914 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 2.8244 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 2.7845 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 2.8439 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 4.2056 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 4.3218 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.2881 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 1.9310 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 2.4829 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 2.0315 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.5211 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.1045 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.3557 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.1235 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.3303 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.9825 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -3.4018 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.9710 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -2.2467 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -0.9929 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -0.4088 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 1.5087 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 2.8566 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 3.5321 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 2.8536 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.4745 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7992 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -1.7058 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.5803 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -2.2257 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.6353 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.9975 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 6 14 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 1 6 37 39 1 0 39 40 1 0 17 7 1 0 37 22 1 0 40 13 1 0 36 29 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 11 51 1 0 11 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 1 19 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 1 27 73 1 6 28 74 1 0 28 75 1 0 28 76 1 0 29 77 1 1 30 78 1 0 30 79 1 0 31 80 1 0 33 81 1 0 33 82 1 0 33 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 M END 3D SDF for NP0007820 (Colossolactone VII)Mrv1652307012119533D 90 93 0 0 0 0 999 V2000 -6.1274 -3.2606 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -2.4257 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -1.0738 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -0.7001 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.1088 1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8065 -0.0251 1.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3509 0.1810 -0.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8007 -0.8952 -0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1679 -1.0256 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -1.8994 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -1.8816 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -2.6894 -2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.1130 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.4098 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.8537 -2.1666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7684 1.5208 -2.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.5388 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5037 2.4178 -0.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 1.8994 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 3.1111 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.5210 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.5736 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5417 1.5717 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 0.9398 -1.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6263 0.3124 -1.2138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3698 -0.5152 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2804 -1.6509 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9384 -2.5339 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.2566 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4752 -0.4755 -0.5561 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9169 0.8799 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8156 1.3677 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 2.7572 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 0.5106 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.9324 3.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.7443 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.8126 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5604 -1.7366 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1633 1.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2778 -0.9827 1.1216 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8189 -3.7749 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -4.0702 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0680 -2.7041 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.3665 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 0.8939 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -1.0674 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.6214 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8059 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.9176 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -2.3293 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.8130 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -2.3310 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.0727 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 1.6300 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 1.0572 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.5858 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.1173 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 1.3755 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3914 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 2.8244 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 2.7845 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 2.8439 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 4.2056 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 4.3218 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.2881 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 1.9310 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 2.4829 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 2.0315 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.5211 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.1045 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.3557 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.1235 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.3303 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.9825 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -3.4018 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.9710 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -2.2467 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -0.9929 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -0.4088 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 1.5087 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 2.8566 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 3.5321 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 2.8536 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.4745 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7992 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -1.7058 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.5803 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -2.2257 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.6353 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.9975 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 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 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 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 18 20 1 0 0 0 0 18 21 1 6 0 0 0 14 22 1 0 0 0 0 22 23 1 1 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 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 26 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 17 7 1 0 0 0 0 37 22 1 0 0 0 0 40 13 1 0 0 0 0 36 29 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 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 1 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 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 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 1 0 0 0 27 73 1 6 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 M END > <DATABASE_ID> NP0007820 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C(=C([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26+,27-,31+,32-,33-/m0/s1 > <INCHI_KEY> YIMPDIICGCPBOQ-SDKOZOBTSA-N > <FORMULA> C33H50O7 > <MOLECULAR_WEIGHT> 558.756 > <EXACT_MASS> 558.35565395 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 63.37647337016114 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-6-yl]propanoate > <ALOGPS_LOGP> 5.85 > <JCHEM_LOGP> 4.919308885333333 > <ALOGPS_LOGS> -5.68 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.036112255059319 > <JCHEM_PKA_STRONGEST_BASIC> -2.7830044996370544 > <JCHEM_POLAR_SURFACE_AREA> 99.13000000000001 > <JCHEM_REFRACTIVITY> 153.89460000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.17e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007820 (Colossolactone VII)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -6.1274 -3.2606 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -2.4257 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -1.0738 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -0.7001 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.1088 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -0.0251 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 0.1810 -0.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8007 -0.8952 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.0256 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -1.8994 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -1.8816 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -2.6894 -2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.1130 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.4098 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.8537 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 1.5208 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.5388 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5037 2.4178 -0.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 1.8994 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 3.1111 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 3.5210 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.5736 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5417 1.5717 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 0.9398 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 0.3124 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -0.5152 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2804 -1.6509 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9384 -2.5339 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.2566 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4752 -0.4755 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 0.8799 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8156 1.3677 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 2.7572 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 0.5106 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.9324 3.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.7443 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.8126 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5604 -1.7366 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1633 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -0.9827 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8189 -3.7749 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -4.0702 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0680 -2.7041 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.3665 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 0.8939 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -1.0674 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.6214 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -0.8059 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.9176 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -2.3293 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.8130 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -2.3310 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.0727 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 1.6300 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 1.0572 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.5858 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.1173 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 1.3755 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3914 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 2.8244 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 2.7845 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 2.8439 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 4.2056 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 4.3218 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.2881 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 1.9310 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 2.4829 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 2.0315 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.5211 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.1045 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.3557 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 0.1235 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.3303 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.9825 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -3.4018 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.9710 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -2.2467 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -0.9929 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -0.4088 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 1.5087 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 2.8566 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 3.5321 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 2.8536 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.4745 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7992 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -1.7058 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.5803 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -2.2257 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -0.6353 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.9975 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 6 14 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 1 6 37 39 1 0 39 40 1 0 17 7 1 0 37 22 1 0 40 13 1 0 36 29 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 11 51 1 0 11 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 1 19 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 1 27 73 1 6 28 74 1 0 28 75 1 0 28 76 1 0 29 77 1 1 30 78 1 0 30 79 1 0 31 80 1 0 33 81 1 0 33 82 1 0 33 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 40 90 1 0 M END PDB for NP0007820 (Colossolactone VII)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 -6.127 -3.261 1.584 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.058 -2.426 1.949 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.113 -1.074 1.655 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.157 -0.700 1.066 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.083 -0.109 1.975 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.807 -0.025 1.329 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.351 0.181 -0.006 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.801 -0.895 -0.990 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.168 -1.026 -1.139 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.828 -1.899 -1.950 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.313 -1.882 -1.973 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.148 -2.689 -2.652 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.836 -0.113 0.067 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.028 0.410 -0.825 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.466 0.854 -2.167 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.768 1.521 -2.031 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.341 1.539 -0.609 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.504 2.418 -0.675 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.711 1.899 -1.422 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.950 3.111 0.574 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.106 3.521 -1.509 0.00 0.00 O+0 HETATM 22 C UNK 0 1.399 0.574 -0.477 0.00 0.00 C+0 HETATM 23 C UNK 0 1.542 1.572 0.645 0.00 0.00 C+0 HETATM 24 C UNK 0 2.265 0.940 -1.616 0.00 0.00 C+0 HETATM 25 C UNK 0 3.626 0.312 -1.214 0.00 0.00 C+0 HETATM 26 C UNK 0 3.370 -0.515 0.008 0.00 0.00 C+0 HETATM 27 C UNK 0 4.280 -1.651 0.141 0.00 0.00 C+0 HETATM 28 C UNK 0 3.938 -2.534 1.362 0.00 0.00 C+0 HETATM 29 C UNK 0 5.712 -1.257 0.405 0.00 0.00 C+0 HETATM 30 C UNK 0 6.475 -0.476 -0.556 0.00 0.00 C+0 HETATM 31 C UNK 0 6.917 0.880 -0.136 0.00 0.00 C+0 HETATM 32 C UNK 0 6.816 1.368 1.080 0.00 0.00 C+0 HETATM 33 C UNK 0 7.293 2.757 1.408 0.00 0.00 C+0 HETATM 34 C UNK 0 6.228 0.511 2.090 0.00 0.00 C+0 HETATM 35 O UNK 0 6.109 0.932 3.269 0.00 0.00 O+0 HETATM 36 O UNK 0 5.808 -0.744 1.759 0.00 0.00 O+0 HETATM 37 C UNK 0 1.901 -0.813 -0.128 0.00 0.00 C+0 HETATM 38 C UNK 0 1.560 -1.737 -1.249 0.00 0.00 C+0 HETATM 39 C UNK 0 1.193 -1.163 1.139 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.278 -0.983 1.122 0.00 0.00 C+0 HETATM 41 H UNK 0 -5.819 -3.775 0.625 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.223 -4.070 2.324 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.068 -2.704 1.398 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.841 -0.367 3.079 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.559 0.894 2.202 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.339 -1.067 1.569 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.164 0.621 2.021 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.351 -0.806 -1.983 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.445 -1.918 -0.642 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.717 -2.329 -2.905 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.635 -0.813 -1.998 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.776 -2.331 -1.077 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.383 0.073 -2.954 0.00 0.00 H+0 HETATM 54 H UNK 0 0.274 1.630 -2.545 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.476 1.057 -2.752 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.696 2.586 -2.375 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.571 2.117 -0.007 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.422 1.375 -0.750 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.485 1.391 -2.358 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.294 2.824 -1.720 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.008 2.785 0.806 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.315 2.844 1.460 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.994 4.206 0.533 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.606 4.322 -1.321 0.00 0.00 H+0 HETATM 65 H UNK 0 1.023 1.288 1.574 0.00 0.00 H+0 HETATM 66 H UNK 0 2.565 1.931 0.780 0.00 0.00 H+0 HETATM 67 H UNK 0 0.969 2.483 0.285 0.00 0.00 H+0 HETATM 68 H UNK 0 2.413 2.031 -1.658 0.00 0.00 H+0 HETATM 69 H UNK 0 1.957 0.521 -2.598 0.00 0.00 H+0 HETATM 70 H UNK 0 4.358 1.105 -1.118 0.00 0.00 H+0 HETATM 71 H UNK 0 3.936 -0.356 -2.071 0.00 0.00 H+0 HETATM 72 H UNK 0 3.444 0.124 0.939 0.00 0.00 H+0 HETATM 73 H UNK 0 4.246 -2.330 -0.734 0.00 0.00 H+0 HETATM 74 H UNK 0 4.928 -2.982 1.677 0.00 0.00 H+0 HETATM 75 H UNK 0 3.356 -3.402 1.038 0.00 0.00 H+0 HETATM 76 H UNK 0 3.600 -1.971 2.218 0.00 0.00 H+0 HETATM 77 H UNK 0 6.319 -2.247 0.545 0.00 0.00 H+0 HETATM 78 H UNK 0 7.515 -0.993 -0.772 0.00 0.00 H+0 HETATM 79 H UNK 0 6.078 -0.409 -1.577 0.00 0.00 H+0 HETATM 80 H UNK 0 7.357 1.509 -0.904 0.00 0.00 H+0 HETATM 81 H UNK 0 7.252 2.857 2.510 0.00 0.00 H+0 HETATM 82 H UNK 0 6.682 3.532 0.931 0.00 0.00 H+0 HETATM 83 H UNK 0 8.352 2.854 1.077 0.00 0.00 H+0 HETATM 84 H UNK 0 2.018 -1.474 -2.202 0.00 0.00 H+0 HETATM 85 H UNK 0 1.775 -2.799 -0.947 0.00 0.00 H+0 HETATM 86 H UNK 0 0.456 -1.706 -1.395 0.00 0.00 H+0 HETATM 87 H UNK 0 1.699 -0.580 1.953 0.00 0.00 H+0 HETATM 88 H UNK 0 1.391 -2.226 1.371 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.521 -0.635 2.168 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.749 -1.998 0.935 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 44 45 CONECT 6 5 7 46 47 CONECT 7 6 8 13 17 CONECT 8 7 9 48 49 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 50 51 52 CONECT 12 10 CONECT 13 7 14 40 CONECT 14 13 15 22 CONECT 15 14 16 53 54 CONECT 16 15 17 55 56 CONECT 17 16 18 7 57 CONECT 18 17 19 20 21 CONECT 19 18 58 59 60 CONECT 20 18 61 62 63 CONECT 21 18 64 CONECT 22 14 23 24 37 CONECT 23 22 65 66 67 CONECT 24 22 25 68 69 CONECT 25 24 26 70 71 CONECT 26 25 27 37 72 CONECT 27 26 28 29 73 CONECT 28 27 74 75 76 CONECT 29 27 30 36 77 CONECT 30 29 31 78 79 CONECT 31 30 32 80 CONECT 32 31 33 34 CONECT 33 32 81 82 83 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 29 CONECT 37 26 38 39 22 CONECT 38 37 84 85 86 CONECT 39 37 40 87 88 CONECT 40 39 13 89 90 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 33 CONECT 82 33 CONECT 83 33 CONECT 84 38 CONECT 85 38 CONECT 86 38 CONECT 87 39 CONECT 88 39 CONECT 89 40 CONECT 90 40 MASTER 0 0 0 0 0 0 0 0 90 0 186 0 END SMILES for NP0007820 (Colossolactone VII)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C(=C([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] INCHI for NP0007820 (Colossolactone VII)InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26+,27-,31+,32-,33-/m0/s1 3D Structure for NP0007820 (Colossolactone VII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H50O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 558.7560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 558.35565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-6-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl 3-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC[C@@]1(COC(C)=O)[C@@H](CCC2=C1CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)C1CC=C(C)C(=O)O1)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26?,27-,31+,32-,33-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YIMPDIICGCPBOQ-SDKOZOBTSA-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 | NPA012787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00038826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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