Showing NP-Card for 27-nor-3beta-hydroxy-25-oxocycloartane (NP0025695)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 27-nor-3beta-hydroxy-25-oxocycloartane | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 27-nor-3beta-hydroxy-25-oxocycloartane is found in Ficus microcarpa. It was first documented in 2001 (Chiang, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)Mrv1652306192119453D 79 83 0 0 0 0 999 V2000 4.5431 6.5734 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 5.9089 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 4.6841 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 6.8343 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8875 6.1851 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2158 5.9703 -1.3579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0263 5.5299 -2.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0125 6.6670 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 4.1858 -1.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8615 3.8417 -2.7470 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9330 2.3099 -2.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9691 1.7746 -1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7527 1.7671 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3420 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5221 -0.6919 -2.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4089 -2.0177 -1.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9809 -1.8381 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9849 -3.1835 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 -4.2658 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -3.7633 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.8846 2.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 -4.0874 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.1951 2.2508 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8232 -0.8960 1.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3653 -1.0991 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3997 -1.3204 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6759 0.0169 -0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6830 1.1572 -0.7310 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1103 2.5790 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1771 2.8560 -1.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.8274 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 7.1990 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 7.1794 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 5.8124 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 7.1644 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 7.7191 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 5.2361 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 6.8495 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.2549 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 6.9107 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 5.4281 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 7.6332 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 6.5142 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 6.7388 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 4.3366 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 4.2797 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 4.2340 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.0076 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.9557 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4317 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.1024 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 2.7462 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.3479 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.2682 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.9027 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.5060 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -2.6726 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.1786 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -5.1775 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -4.5609 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.9288 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -4.6423 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.0853 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -3.0222 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.2403 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -3.8459 3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.9902 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -2.8647 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4839 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.1721 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.3700 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -1.9694 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.1113 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 0.9993 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.7406 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.2726 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.0533 -4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 3.5678 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.8681 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 27 14 1 0 0 0 0 18 17 1 0 0 0 0 25 24 1 1 0 0 0 25 17 1 0 0 0 0 27 28 1 1 0 0 0 14 12 1 0 0 0 0 9 10 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 23 21 1 0 0 0 0 7 8 1 0 0 0 0 30 12 1 0 0 0 0 6 5 1 0 0 0 0 23 24 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 4 2 1 0 0 0 0 21 18 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 12 11 1 0 0 0 0 30 31 1 6 0 0 0 27 26 1 0 0 0 0 11 10 1 0 0 0 0 18 19 1 6 0 0 0 9 30 1 0 0 0 0 18 20 1 0 0 0 0 25 27 1 0 0 0 0 12 13 1 1 0 0 0 17 16 1 0 0 0 0 2 3 2 0 0 0 0 22 66 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 21 65 1 1 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 17 58 1 1 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 14 53 1 6 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 9 45 1 1 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 7 41 1 6 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 M END 3D MOL for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 4.5431 6.5734 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 5.9089 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 4.6841 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 6.8343 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 6.1851 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 5.9703 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 5.5299 -2.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0125 6.6670 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 4.1858 -1.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8615 3.8417 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.3099 -2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.7746 -1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7527 1.7671 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3420 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5221 -0.6919 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -2.0177 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -1.8381 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9849 -3.1835 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 -4.2658 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -3.7633 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.8846 2.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 -4.0874 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.1951 2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -0.8960 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0991 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3997 -1.3204 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 0.0169 -0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6830 1.1572 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 2.5790 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 2.8560 -1.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.8274 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 7.1990 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 7.1794 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 5.8124 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 7.1644 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 7.7191 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 5.2361 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 6.8495 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.2549 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 6.9107 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 5.4281 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 7.6332 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 6.5142 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 6.7388 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 4.3366 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 4.2797 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 4.2340 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.0076 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.9557 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4317 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.1024 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 2.7462 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.3479 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.2682 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.9027 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.5060 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -2.6726 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.1786 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -5.1775 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -4.5609 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.9288 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -4.6423 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.0853 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -3.0222 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.2403 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -3.8459 3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.9902 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -2.8647 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4839 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.1721 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.3700 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -1.9694 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.1113 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 0.9993 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.7406 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.2726 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.0533 -4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 3.5678 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.8681 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 15 14 1 0 27 14 1 0 18 17 1 0 25 24 1 1 25 17 1 0 27 28 1 1 14 12 1 0 9 10 1 0 30 29 1 0 29 28 1 0 7 6 1 0 7 9 1 0 23 21 1 0 7 8 1 0 30 12 1 0 6 5 1 0 23 24 1 0 5 4 1 0 25 26 1 0 4 2 1 0 21 18 1 0 2 1 1 0 21 22 1 0 12 11 1 0 30 31 1 6 27 26 1 0 11 10 1 0 18 19 1 6 9 30 1 0 18 20 1 0 25 27 1 0 12 13 1 1 17 16 1 0 2 3 2 0 22 66 1 0 6 39 1 0 6 40 1 0 23 67 1 0 23 68 1 0 21 65 1 1 24 69 1 0 24 70 1 0 17 58 1 1 16 56 1 0 16 57 1 0 15 54 1 0 15 55 1 0 14 53 1 6 29 75 1 0 29 76 1 0 28 73 1 0 28 74 1 0 26 71 1 0 26 72 1 0 11 48 1 0 11 49 1 0 9 45 1 1 10 46 1 0 10 47 1 0 7 41 1 6 8 42 1 0 8 43 1 0 8 44 1 0 5 37 1 0 5 38 1 0 4 35 1 0 4 36 1 0 1 32 1 0 1 33 1 0 1 34 1 0 31 77 1 0 31 78 1 0 31 79 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 20 64 1 0 13 50 1 0 13 51 1 0 13 52 1 0 M END 3D SDF for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)Mrv1652306192119453D 79 83 0 0 0 0 999 V2000 4.5431 6.5734 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 5.9089 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 4.6841 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 6.8343 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8875 6.1851 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2158 5.9703 -1.3579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0263 5.5299 -2.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0125 6.6670 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 4.1858 -1.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8615 3.8417 -2.7470 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9330 2.3099 -2.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9691 1.7746 -1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7527 1.7671 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3420 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5221 -0.6919 -2.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4089 -2.0177 -1.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9809 -1.8381 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9849 -3.1835 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 -4.2658 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -3.7633 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.8846 2.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 -4.0874 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.1951 2.2508 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8232 -0.8960 1.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3653 -1.0991 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3997 -1.3204 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6759 0.0169 -0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6830 1.1572 -0.7310 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1103 2.5790 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1771 2.8560 -1.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.8274 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 7.1990 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 7.1794 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 5.8124 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 7.1644 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 7.7191 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 5.2361 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 6.8495 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.2549 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 6.9107 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 5.4281 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 7.6332 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 6.5142 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 6.7388 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 4.3366 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 4.2797 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 4.2340 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.0076 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.9557 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4317 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.1024 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 2.7462 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.3479 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.2682 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.9027 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.5060 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -2.6726 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.1786 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -5.1775 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -4.5609 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.9288 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -4.6423 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.0853 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -3.0222 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.2403 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -3.8459 3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.9902 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -2.8647 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4839 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.1721 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.3700 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -1.9694 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.1113 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 0.9993 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.7406 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.2726 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.0533 -4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 3.5678 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.8681 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 27 14 1 0 0 0 0 18 17 1 0 0 0 0 25 24 1 1 0 0 0 25 17 1 0 0 0 0 27 28 1 1 0 0 0 14 12 1 0 0 0 0 9 10 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 23 21 1 0 0 0 0 7 8 1 0 0 0 0 30 12 1 0 0 0 0 6 5 1 0 0 0 0 23 24 1 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 4 2 1 0 0 0 0 21 18 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 12 11 1 0 0 0 0 30 31 1 6 0 0 0 27 26 1 0 0 0 0 11 10 1 0 0 0 0 18 19 1 6 0 0 0 9 30 1 0 0 0 0 18 20 1 0 0 0 0 25 27 1 0 0 0 0 12 13 1 1 0 0 0 17 16 1 0 0 0 0 2 3 2 0 0 0 0 22 66 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 21 65 1 1 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 17 58 1 1 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 14 53 1 6 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 9 45 1 1 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 7 41 1 6 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 M END > <DATABASE_ID> NP0025695 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H48O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h19,21-24,31H,7-18H2,1-6H3/t19-,21+,22-,23-,24-,26+,27-,28+,29-/m0/s1 > <INCHI_KEY> XFJFYLMAPYDWJR-WIOFQDPXSA-N > <FORMULA> C29H48O2 > <MOLECULAR_WEIGHT> 428.701 > <EXACT_MASS> 428.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 52.747391373954216 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-2-one > <ALOGPS_LOGP> 5.54 > <JCHEM_LOGP> 6.231037857 > <ALOGPS_LOGS> -6.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.64332448555909 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.489408976606935 > <JCHEM_PKA_STRONGEST_BASIC> -0.8351323543940986 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 127.25009999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.32e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-2-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 4.5431 6.5734 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 5.9089 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 4.6841 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 6.8343 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 6.1851 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 5.9703 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 5.5299 -2.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0125 6.6670 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 4.1858 -1.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8615 3.8417 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.3099 -2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.7746 -1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7527 1.7671 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3420 -2.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5221 -0.6919 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -2.0177 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -1.8381 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9849 -3.1835 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 -4.2658 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -3.7633 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.8846 2.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 -4.0874 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.1951 2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -0.8960 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.0991 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3997 -1.3204 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 0.0169 -0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6830 1.1572 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 2.5790 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 2.8560 -1.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.8274 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 7.1990 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 7.1794 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 5.8124 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 7.1644 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 7.7191 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 5.2361 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 6.8495 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.2549 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 6.9107 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 5.4281 -3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 7.6332 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 6.5142 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 6.7388 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 4.3366 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 4.2797 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 4.2340 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.0076 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.9557 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4317 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.1024 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 2.7462 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.3479 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.2682 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.9027 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -2.5060 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -2.6726 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.1786 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -5.1775 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -4.5609 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -3.9288 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -4.6423 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.0853 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -3.0222 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.2403 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -3.8459 3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.9902 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -2.8647 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4839 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.1721 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.3700 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -1.9694 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.1113 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 0.9993 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.7406 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.2726 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.0533 -4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 3.5678 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.8681 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 15 14 1 0 27 14 1 0 18 17 1 0 25 24 1 1 25 17 1 0 27 28 1 1 14 12 1 0 9 10 1 0 30 29 1 0 29 28 1 0 7 6 1 0 7 9 1 0 23 21 1 0 7 8 1 0 30 12 1 0 6 5 1 0 23 24 1 0 5 4 1 0 25 26 1 0 4 2 1 0 21 18 1 0 2 1 1 0 21 22 1 0 12 11 1 0 30 31 1 6 27 26 1 0 11 10 1 0 18 19 1 6 9 30 1 0 18 20 1 0 25 27 1 0 12 13 1 1 17 16 1 0 2 3 2 0 22 66 1 0 6 39 1 0 6 40 1 0 23 67 1 0 23 68 1 0 21 65 1 1 24 69 1 0 24 70 1 0 17 58 1 1 16 56 1 0 16 57 1 0 15 54 1 0 15 55 1 0 14 53 1 6 29 75 1 0 29 76 1 0 28 73 1 0 28 74 1 0 26 71 1 0 26 72 1 0 11 48 1 0 11 49 1 0 9 45 1 1 10 46 1 0 10 47 1 0 7 41 1 6 8 42 1 0 8 43 1 0 8 44 1 0 5 37 1 0 5 38 1 0 4 35 1 0 4 36 1 0 1 32 1 0 1 33 1 0 1 34 1 0 31 77 1 0 31 78 1 0 31 79 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 20 64 1 0 13 50 1 0 13 51 1 0 13 52 1 0 M END PDB for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.543 6.573 1.424 0.00 0.00 C+0 HETATM 2 C UNK 0 3.223 5.909 1.135 0.00 0.00 C+0 HETATM 3 O UNK 0 3.114 4.684 1.153 0.00 0.00 O+0 HETATM 4 C UNK 0 2.045 6.834 0.889 0.00 0.00 C+0 HETATM 5 C UNK 0 0.888 6.185 0.127 0.00 0.00 C+0 HETATM 6 C UNK 0 1.216 5.970 -1.358 0.00 0.00 C+0 HETATM 7 C UNK 0 0.026 5.530 -2.244 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.012 6.667 -2.307 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.644 4.186 -1.834 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.861 3.842 -2.747 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.933 2.310 -2.880 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.969 1.775 -1.811 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.753 1.767 -0.451 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.391 0.342 -2.071 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.522 -0.692 -2.277 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.409 -2.018 -1.543 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.981 -1.838 -0.078 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.985 -3.184 0.738 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.092 -4.266 0.089 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.420 -3.763 0.809 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.525 -2.885 2.194 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.461 -4.087 2.962 0.00 0.00 O+0 HETATM 23 C UNK 0 0.833 -2.195 2.251 0.00 0.00 C+0 HETATM 24 C UNK 0 0.823 -0.896 1.464 0.00 0.00 C+0 HETATM 25 C UNK 0 0.365 -1.099 0.031 0.00 0.00 C+0 HETATM 26 C UNK 0 1.400 -1.320 -1.045 0.00 0.00 C+0 HETATM 27 C UNK 0 0.676 0.017 -0.993 0.00 0.00 C+0 HETATM 28 C UNK 0 1.683 1.157 -0.731 0.00 0.00 C+0 HETATM 29 C UNK 0 1.110 2.579 -0.686 0.00 0.00 C+0 HETATM 30 C UNK 0 0.177 2.856 -1.869 0.00 0.00 C+0 HETATM 31 C UNK 0 1.019 2.827 -3.182 0.00 0.00 C+0 HETATM 32 H UNK 0 4.833 7.199 0.576 0.00 0.00 H+0 HETATM 33 H UNK 0 4.457 7.179 2.329 0.00 0.00 H+0 HETATM 34 H UNK 0 5.313 5.812 1.578 0.00 0.00 H+0 HETATM 35 H UNK 0 1.692 7.164 1.873 0.00 0.00 H+0 HETATM 36 H UNK 0 2.396 7.719 0.347 0.00 0.00 H+0 HETATM 37 H UNK 0 0.612 5.236 0.598 0.00 0.00 H+0 HETATM 38 H UNK 0 0.022 6.849 0.219 0.00 0.00 H+0 HETATM 39 H UNK 0 2.036 5.255 -1.458 0.00 0.00 H+0 HETATM 40 H UNK 0 1.610 6.911 -1.767 0.00 0.00 H+0 HETATM 41 H UNK 0 0.418 5.428 -3.264 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.528 7.633 -2.484 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.720 6.514 -3.128 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.591 6.739 -1.381 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.025 4.337 -0.817 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.765 4.280 -3.747 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.784 4.234 -2.304 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.616 2.008 -3.885 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.962 1.956 -2.754 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.138 1.432 0.388 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.621 1.102 -0.486 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.156 2.746 -0.180 0.00 0.00 H+0 HETATM 53 H UNK 0 0.148 0.348 -3.026 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.500 -0.268 -2.029 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.601 -0.903 -3.353 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.388 -2.506 -1.600 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.725 -2.673 -2.091 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.725 -1.179 0.393 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.064 -5.178 0.696 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.468 -4.561 -0.896 0.00 0.00 H+0 HETATM 61 H UNK 0 0.940 -3.929 -0.041 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.466 -4.642 1.462 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.782 -4.085 -0.172 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.125 -3.022 1.202 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.270 -2.240 2.680 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.191 -3.846 3.864 0.00 0.00 H+0 HETATM 67 H UNK 0 1.100 -1.990 3.295 0.00 0.00 H+0 HETATM 68 H UNK 0 1.617 -2.865 1.878 0.00 0.00 H+0 HETATM 69 H UNK 0 1.835 -0.484 1.518 0.00 0.00 H+0 HETATM 70 H UNK 0 0.157 -0.172 1.948 0.00 0.00 H+0 HETATM 71 H UNK 0 2.442 -1.370 -0.736 0.00 0.00 H+0 HETATM 72 H UNK 0 1.222 -1.969 -1.892 0.00 0.00 H+0 HETATM 73 H UNK 0 2.443 1.111 -1.522 0.00 0.00 H+0 HETATM 74 H UNK 0 2.243 0.999 0.195 0.00 0.00 H+0 HETATM 75 H UNK 0 0.599 2.741 0.269 0.00 0.00 H+0 HETATM 76 H UNK 0 1.954 3.273 -0.690 0.00 0.00 H+0 HETATM 77 H UNK 0 0.421 3.053 -4.070 0.00 0.00 H+0 HETATM 78 H UNK 0 1.825 3.568 -3.140 0.00 0.00 H+0 HETATM 79 H UNK 0 1.507 1.868 -3.367 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 35 36 CONECT 5 6 4 37 38 CONECT 6 7 5 39 40 CONECT 7 6 9 8 41 CONECT 8 7 42 43 44 CONECT 9 10 7 30 45 CONECT 10 9 11 46 47 CONECT 11 12 10 48 49 CONECT 12 14 30 11 13 CONECT 13 12 50 51 52 CONECT 14 15 27 12 53 CONECT 15 16 14 54 55 CONECT 16 15 17 56 57 CONECT 17 18 25 16 58 CONECT 18 17 21 19 20 CONECT 19 18 59 60 61 CONECT 20 18 62 63 64 CONECT 21 23 18 22 65 CONECT 22 21 66 CONECT 23 21 24 67 68 CONECT 24 25 23 69 70 CONECT 25 24 17 26 27 CONECT 26 25 27 71 72 CONECT 27 14 28 26 25 CONECT 28 27 29 73 74 CONECT 29 30 28 75 76 CONECT 30 29 12 31 9 CONECT 31 30 77 78 79 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 4 CONECT 36 4 CONECT 37 5 CONECT 38 5 CONECT 39 6 CONECT 40 6 CONECT 41 7 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 13 CONECT 51 13 CONECT 52 13 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 16 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 24 CONECT 70 24 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 31 CONECT 79 31 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] INCHI for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane)InChI=1S/C29H48O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h19,21-24,31H,7-18H2,1-6H3/t19-,21+,22-,23-,24-,26+,27-,28+,29-/m0/s1 3D Structure for NP0025695 (27-nor-3beta-hydroxy-25-oxocycloartane) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 428.7010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 428.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H48O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h19,21-24,31H,7-18H2,1-6H3/t19-,21+,22-,23-,24-,26+,27-,28+,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XFJFYLMAPYDWJR-WIOFQDPXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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