Showing metabocard for AzII (HMDB0034543)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 19:24:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034543 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | AzII | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | AzII belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on AzII. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034543 (AzII)Mrv0541 05061307532D 77 85 0 0 0 0 999 V2000 7.6195 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -10.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -9.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -10.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -9.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -7.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -9.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 -6.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -11.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -6.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0484 -2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0484 -1.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -11.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -10.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -7.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -8.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -8.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 -6.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -9.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -2.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -6.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -7.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -6.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 22 1 1 0 0 0 0 23 9 2 0 0 0 0 24 18 1 0 0 0 0 24 23 1 0 0 0 0 25 17 1 0 0 0 0 26 20 1 0 0 0 0 27 11 1 0 0 0 0 28 10 1 0 0 0 0 29 12 1 0 0 0 0 30 19 1 0 0 0 0 31 17 1 0 0 0 0 32 22 2 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 33 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 39 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 2 1 0 0 0 0 49 3 1 0 0 0 0 49 18 1 0 0 0 0 49 19 1 0 0 0 0 50 4 1 0 0 0 0 50 15 1 0 0 0 0 50 24 1 0 0 0 0 50 30 1 0 0 0 0 51 5 1 0 0 0 0 51 13 1 0 0 0 0 51 27 1 0 0 0 0 51 28 1 0 0 0 0 52 6 1 0 0 0 0 52 21 1 0 0 0 0 52 27 1 0 0 0 0 52 29 1 0 0 0 0 53 7 1 0 0 0 0 53 16 1 0 0 0 0 53 23 1 0 0 0 0 54 8 1 0 0 0 0 54 14 1 0 0 0 0 54 28 1 0 0 0 0 54 53 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 57 25 2 0 0 0 0 58 32 1 0 0 0 0 59 33 1 0 0 0 0 60 34 1 0 0 0 0 61 35 1 0 0 0 0 62 36 1 0 0 0 0 63 37 1 0 0 0 0 64 38 1 0 0 0 0 65 39 1 0 0 0 0 66 44 2 0 0 0 0 67 44 1 0 0 0 0 68 45 2 0 0 0 0 69 45 1 0 0 0 0 70 22 1 0 0 0 0 70 31 1 0 0 0 0 71 26 1 0 0 0 0 71 46 1 0 0 0 0 72 30 1 0 0 0 0 72 31 1 0 0 0 0 73 29 1 0 0 0 0 73 47 1 0 0 0 0 74 40 1 0 0 0 0 74 47 1 0 0 0 0 75 41 1 0 0 0 0 75 48 1 0 0 0 0 76 43 1 0 0 0 0 76 46 1 0 0 0 0 77 42 1 0 0 0 0 77 48 1 0 0 0 0 M END 3D MOL for HMDB0034543 (AzII)HMDB0034543 RDKit 3D AzII 159167 0 0 0 0 0 0 0 0999 V2000 10.6615 4.8182 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 3.3405 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4278 2.8025 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1856 3.6238 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 1.3558 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6482 0.7978 -2.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 0.6062 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6553 1.1337 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 0.4489 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 -0.4287 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 -1.8479 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 -2.7376 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 -4.0813 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -3.1195 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -2.1613 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.9932 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.5239 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -1.3329 2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.8888 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -0.5164 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.8277 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -2.3649 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.4577 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.3540 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.3185 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.4969 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -1.5811 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -2.5769 -2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -3.8355 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -4.9275 -2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -6.1050 -2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 -4.7599 -4.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -3.9089 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -5.1832 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -2.8257 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 -2.7248 0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -1.5207 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -1.1283 -1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 0.0968 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 0.9299 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 0.1718 -3.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 0.8677 -4.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.9790 -4.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 0.3231 -5.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0224 -0.0607 -3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3368 -0.9235 -4.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4194 -0.7032 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0757 -2.0262 -1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 0.0451 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 1.3323 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1132 1.6768 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5362 2.6785 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4153 2.8965 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 3.6491 3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 4.8797 2.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5879 3.7349 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3610 5.0903 2.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7329 3.5021 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9596 3.9475 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5416 2.0123 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4670 1.3064 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.5222 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 0.6284 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -1.7511 -2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.8568 -3.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.1762 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -0.1964 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 0.8562 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.7737 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 2.0207 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.7471 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 1.7482 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.1571 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 1.3617 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 0.0689 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 0.4205 3.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8840 2.5229 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0 0 -0.4760 -2.6517 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -1.8881 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.1279 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 0.9153 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -1.1414 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.1120 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 0.7781 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 1.8279 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 2.7890 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 2.6441 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 1.8469 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 1.7721 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 1.3947 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 2.7503 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 2.1120 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 0.3529 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 2.1745 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 1.7348 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -0.2924 4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 1.4057 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 0.5153 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 29 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 41 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 25 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 62 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 8 77 1 0 77 2 1 0 75 10 1 0 75 16 1 0 71 17 1 0 69 20 1 0 66 21 1 0 37 27 1 0 49 39 1 0 60 51 1 0 1 78 1 0 1 79 1 0 1 80 1 0 4 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 13 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 22101 1 0 22102 1 0 22103 1 0 23104 1 0 23105 1 0 24106 1 0 24107 1 0 25108 1 0 27109 1 0 29110 1 0 32111 1 0 33112 1 0 34113 1 0 35114 1 0 36115 1 0 37116 1 0 39117 1 0 41118 1 0 44119 1 0 45120 1 0 46121 1 0 47122 1 0 48123 1 0 49124 1 0 51125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 56130 1 0 57131 1 0 58132 1 0 59133 1 0 60134 1 0 61135 1 0 63136 1 0 63137 1 0 63138 1 0 64139 1 0 64140 1 0 65141 1 0 66142 1 0 67143 1 0 67144 1 0 68145 1 0 68146 1 0 70147 1 0 70148 1 0 70149 1 0 72150 1 0 72151 1 0 72152 1 0 73153 1 0 73154 1 0 74155 1 0 74156 1 0 76157 1 0 76158 1 0 76159 1 0 M END 3D SDF for HMDB0034543 (AzII)Mrv0541 05061307532D 77 85 0 0 0 0 999 V2000 7.6195 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -10.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -9.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -10.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -9.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -7.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -9.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 -6.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -11.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -6.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0484 -2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0484 -1.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -11.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -10.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -7.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -8.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -8.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 -6.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -9.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -2.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -6.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -7.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -6.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 22 1 1 0 0 0 0 23 9 2 0 0 0 0 24 18 1 0 0 0 0 24 23 1 0 0 0 0 25 17 1 0 0 0 0 26 20 1 0 0 0 0 27 11 1 0 0 0 0 28 10 1 0 0 0 0 29 12 1 0 0 0 0 30 19 1 0 0 0 0 31 17 1 0 0 0 0 32 22 2 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 33 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 39 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 2 1 0 0 0 0 49 3 1 0 0 0 0 49 18 1 0 0 0 0 49 19 1 0 0 0 0 50 4 1 0 0 0 0 50 15 1 0 0 0 0 50 24 1 0 0 0 0 50 30 1 0 0 0 0 51 5 1 0 0 0 0 51 13 1 0 0 0 0 51 27 1 0 0 0 0 51 28 1 0 0 0 0 52 6 1 0 0 0 0 52 21 1 0 0 0 0 52 27 1 0 0 0 0 52 29 1 0 0 0 0 53 7 1 0 0 0 0 53 16 1 0 0 0 0 53 23 1 0 0 0 0 54 8 1 0 0 0 0 54 14 1 0 0 0 0 54 28 1 0 0 0 0 54 53 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 57 25 2 0 0 0 0 58 32 1 0 0 0 0 59 33 1 0 0 0 0 60 34 1 0 0 0 0 61 35 1 0 0 0 0 62 36 1 0 0 0 0 63 37 1 0 0 0 0 64 38 1 0 0 0 0 65 39 1 0 0 0 0 66 44 2 0 0 0 0 67 44 1 0 0 0 0 68 45 2 0 0 0 0 69 45 1 0 0 0 0 70 22 1 0 0 0 0 70 31 1 0 0 0 0 71 26 1 0 0 0 0 71 46 1 0 0 0 0 72 30 1 0 0 0 0 72 31 1 0 0 0 0 73 29 1 0 0 0 0 73 47 1 0 0 0 0 74 40 1 0 0 0 0 74 47 1 0 0 0 0 75 41 1 0 0 0 0 75 48 1 0 0 0 0 76 43 1 0 0 0 0 76 46 1 0 0 0 0 77 42 1 0 0 0 0 77 48 1 0 0 0 0 M END > <DATABASE_ID> HMDB0034543 > <DATABASE_NAME> hmdb > <SMILES> CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 > <INCHI_IDENTIFIER> InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69) > <INCHI_KEY> XIOUCIKZATWNIJ-UHFFFAOYSA-N > <FORMULA> C54H82O23 > <MOLECULAR_WEIGHT> 1099.2151 > <EXACT_MASS> 1098.52468893 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 116.42642350163676 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid > <ALOGPS_LOGP> 2.07 > <JCHEM_LOGP> 0.8940915683333344 > <ALOGPS_LOGS> -3.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.536935039246902 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9036226812071395 > <JCHEM_PKA_STRONGEST_BASIC> -3.7322776242328297 > <JCHEM_POLAR_SURFACE_AREA> 367.8100000000001 > <JCHEM_REFRACTIVITY> 263.1902000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034543 (AzII)HMDB0034543 RDKit 3D AzII 159167 0 0 0 0 0 0 0 0999 V2000 10.6615 4.8182 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 3.3405 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4278 2.8025 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1856 3.6238 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 1.3558 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6482 0.7978 -2.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 0.6062 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6553 1.1337 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 0.4489 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 -0.4287 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 -1.8479 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 -2.7376 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 -4.0813 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -3.1195 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -2.1613 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.9932 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.5239 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -1.3329 2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.8888 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -0.5164 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.8277 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -2.3649 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.4577 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.3540 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.3185 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.4969 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -1.5811 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -2.5769 -2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -3.8355 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -4.9275 -2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -6.1050 -2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 -4.7599 -4.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -3.9089 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -5.1832 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -2.8257 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 -2.7248 0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -1.5207 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -1.1283 -1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 0.0968 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 0.9299 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 0.1718 -3.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 0.8677 -4.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.9790 -4.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 0.3231 -5.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0224 -0.0607 -3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3368 -0.9235 -4.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4194 -0.7032 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0757 -2.0262 -1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 0.0451 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 1.3323 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1132 1.6768 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5362 2.6785 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4153 2.8965 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 3.6491 3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 4.8797 2.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5879 3.7349 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3610 5.0903 2.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7329 3.5021 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9596 3.9475 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5416 2.0123 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4670 1.3064 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.5222 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 0.6284 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -1.7511 -2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.8568 -3.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.1762 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -0.1964 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 0.8562 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.7737 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 2.0207 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.7471 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 1.7482 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.1571 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 1.3617 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 0.0689 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 0.4205 3.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8840 2.5229 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 5.1872 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 5.3117 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8028 5.1020 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 4.0658 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 0.8820 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -0.4589 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 0.9534 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 -0.4050 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4865 -2.0863 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7276 -2.0361 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2232 -4.7382 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -3.9096 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -4.5502 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -3.2190 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 -2.3357 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 -4.0818 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 -1.9563 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -2.9546 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -1.4506 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -2.2612 3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -0.1154 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -1.7477 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.2488 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -2.6764 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 -2.7608 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 -2.7748 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -1.3741 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.0538 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 0.3011 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 1.4060 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.4066 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 -0.5965 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -3.9806 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -4.7518 -4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9599 -3.7481 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -5.1060 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -3.1530 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 -2.9812 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -0.6837 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 0.5657 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 -0.8188 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -0.6333 -5.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 0.8997 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9980 -1.5891 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5331 -0.6414 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7606 -2.6278 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1068 -0.4027 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1367 0.7799 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 1.9390 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7815 3.0655 3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2909 3.8021 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0548 5.4948 3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5086 3.3777 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2023 5.5843 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9088 4.0422 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9250 4.2082 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6850 1.7663 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3431 1.7641 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 0.2683 -3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 0.7642 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 1.5238 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -2.6517 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -1.8881 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.1279 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 0.9153 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -1.1414 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.1120 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 0.7781 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 1.8279 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 2.7890 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 2.6441 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 1.8469 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 1.7721 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 1.3947 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 2.7503 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 2.1120 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 0.3529 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 2.1745 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 1.7348 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -0.2924 4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 1.4057 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 0.5153 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 29 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 41 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 25 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 62 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 8 77 1 0 77 2 1 0 75 10 1 0 75 16 1 0 71 17 1 0 69 20 1 0 66 21 1 0 37 27 1 0 49 39 1 0 60 51 1 0 1 78 1 0 1 79 1 0 1 80 1 0 4 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 13 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 22101 1 0 22102 1 0 22103 1 0 23104 1 0 23105 1 0 24106 1 0 24107 1 0 25108 1 0 27109 1 0 29110 1 0 32111 1 0 33112 1 0 34113 1 0 35114 1 0 36115 1 0 37116 1 0 39117 1 0 41118 1 0 44119 1 0 45120 1 0 46121 1 0 47122 1 0 48123 1 0 49124 1 0 51125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 56130 1 0 57131 1 0 58132 1 0 59133 1 0 60134 1 0 61135 1 0 63136 1 0 63137 1 0 63138 1 0 64139 1 0 64140 1 0 65141 1 0 66142 1 0 67143 1 0 67144 1 0 68145 1 0 68146 1 0 70147 1 0 70148 1 0 70149 1 0 72150 1 0 72151 1 0 72152 1 0 73153 1 0 73154 1 0 74155 1 0 74156 1 0 76157 1 0 76158 1 0 76159 1 0 M END PDB for HMDB0034543 (AzII)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 14.223 -0.855 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.878 -1.216 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.898 -1.216 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.222 -6.245 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.220 -6.245 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.876 -11.275 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.221 -8.555 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.904 -6.324 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.887 -4.705 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.554 -5.475 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.554 -10.095 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.447 -7.785 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.886 -7.015 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.887 -9.325 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.888 -7.015 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.555 -7.785 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.223 -5.475 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.555 -3.165 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.222 -3.165 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.116 -19.335 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.104 -11.275 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.223 -2.395 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.221 -5.475 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.555 -4.705 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.557 -4.705 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.782 -18.565 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.220 -9.325 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.554 -7.015 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.447 -9.325 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.222 -4.705 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.889 -4.705 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.557 -3.165 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.448 -19.335 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.115 -18.565 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.782 -7.785 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.449 -13.945 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.782 -9.325 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.116 -14.715 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.115 -17.025 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.448 -7.015 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.450 -12.405 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.448 -10.095 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.782 -13.945 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.448 -5.475 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.783 -11.635 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.448 -16.255 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.115 -9.325 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.782 -12.405 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.888 -2.395 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.888 -5.475 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.220 -7.785 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.886 -10.095 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.221 -7.015 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.887 -7.785 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.116 -20.875 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 0.423 -12.722 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 16.890 -5.475 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 16.890 -2.395 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -4.448 -20.875 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -1.781 -19.335 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -7.116 -7.015 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -9.783 -14.715 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -7.116 -10.095 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -7.116 -16.255 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.781 -16.255 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -3.115 -4.705 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.782 -4.705 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -9.783 -10.095 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -11.117 -12.405 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 12.889 -3.165 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -5.782 -17.025 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 11.556 -5.475 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -1.781 -10.095 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -3.115 -7.785 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -7.116 -11.635 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -4.449 -14.715 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -4.448 -11.635 0.000 0.00 0.00 O+0 CONECT 1 22 CONECT 2 49 CONECT 3 49 CONECT 4 50 CONECT 5 51 CONECT 6 52 CONECT 7 53 CONECT 8 54 CONECT 9 10 23 CONECT 10 9 28 CONECT 11 14 27 CONECT 12 13 29 CONECT 13 12 51 CONECT 14 11 54 CONECT 15 16 50 CONECT 16 15 53 CONECT 17 25 31 CONECT 18 24 49 CONECT 19 30 49 CONECT 20 26 55 CONECT 21 52 56 CONECT 22 1 32 70 CONECT 23 9 24 53 CONECT 24 18 23 50 CONECT 25 17 32 57 CONECT 26 20 33 71 CONECT 27 11 51 52 CONECT 28 10 51 54 CONECT 29 12 52 73 CONECT 30 19 50 72 CONECT 31 17 70 72 CONECT 32 22 25 58 CONECT 33 26 34 59 CONECT 34 33 39 60 CONECT 35 37 40 61 CONECT 36 38 41 62 CONECT 37 35 42 63 CONECT 38 36 43 64 CONECT 39 34 46 65 CONECT 40 35 44 74 CONECT 41 36 45 75 CONECT 42 37 47 77 CONECT 43 38 48 76 CONECT 44 40 66 67 CONECT 45 41 68 69 CONECT 46 39 71 76 CONECT 47 42 73 74 CONECT 48 43 75 77 CONECT 49 2 3 18 19 CONECT 50 4 15 24 30 CONECT 51 5 13 27 28 CONECT 52 6 21 27 29 CONECT 53 7 16 23 54 CONECT 54 8 14 28 53 CONECT 55 20 CONECT 56 21 CONECT 57 25 CONECT 58 32 CONECT 59 33 CONECT 60 34 CONECT 61 35 CONECT 62 36 CONECT 63 37 CONECT 64 38 CONECT 65 39 CONECT 66 44 CONECT 67 44 CONECT 68 45 CONECT 69 45 CONECT 70 22 31 CONECT 71 26 46 CONECT 72 30 31 CONECT 73 29 47 CONECT 74 40 47 CONECT 75 41 48 CONECT 76 43 46 CONECT 77 42 48 MASTER 0 0 0 0 0 0 0 0 77 0 170 0 END 3D PDB for HMDB0034543 (AzII)COMPND HMDB0034543 HETATM 1 C1 UNL 1 10.662 4.818 -0.209 1.00 0.00 C HETATM 2 C2 UNL 1 10.648 3.341 -0.336 1.00 0.00 C HETATM 3 C3 UNL 1 11.428 2.802 -1.292 1.00 0.00 C HETATM 4 O1 UNL 1 12.186 3.624 -2.093 1.00 0.00 O HETATM 5 C4 UNL 1 11.403 1.356 -1.400 1.00 0.00 C HETATM 6 O2 UNL 1 11.648 0.798 -2.492 1.00 0.00 O HETATM 7 C5 UNL 1 11.070 0.606 -0.138 1.00 0.00 C HETATM 8 C6 UNL 1 9.655 1.134 0.220 1.00 0.00 C HETATM 9 O3 UNL 1 9.249 0.449 1.322 1.00 0.00 O HETATM 10 C7 UNL 1 8.194 -0.429 1.163 1.00 0.00 C HETATM 11 C8 UNL 1 8.553 -1.848 1.509 1.00 0.00 C HETATM 12 C9 UNL 1 7.445 -2.738 1.050 1.00 0.00 C HETATM 13 C10 UNL 1 7.477 -4.081 1.786 1.00 0.00 C HETATM 14 C11 UNL 1 7.709 -3.120 -0.420 1.00 0.00 C HETATM 15 C12 UNL 1 6.094 -2.161 1.176 1.00 0.00 C HETATM 16 C13 UNL 1 6.017 -0.993 2.125 1.00 0.00 C HETATM 17 C14 UNL 1 4.589 -0.524 2.022 1.00 0.00 C HETATM 18 C15 UNL 1 3.696 -1.333 2.547 1.00 0.00 C HETATM 19 C16 UNL 1 2.251 -0.889 2.447 1.00 0.00 C HETATM 20 C17 UNL 1 2.132 -0.516 0.979 1.00 0.00 C HETATM 21 C18 UNL 1 0.846 -0.828 0.336 1.00 0.00 C HETATM 22 C19 UNL 1 0.798 -2.365 0.165 1.00 0.00 C HETATM 23 C20 UNL 1 -0.414 -0.458 1.039 1.00 0.00 C HETATM 24 C21 UNL 1 -1.362 0.354 0.180 1.00 0.00 C HETATM 25 C22 UNL 1 -1.616 -0.319 -1.181 1.00 0.00 C HETATM 26 O4 UNL 1 -2.284 -1.497 -1.028 1.00 0.00 O HETATM 27 C23 UNL 1 -3.534 -1.581 -1.538 1.00 0.00 C HETATM 28 O5 UNL 1 -3.750 -2.577 -2.450 1.00 0.00 O HETATM 29 C24 UNL 1 -3.852 -3.836 -1.868 1.00 0.00 C HETATM 30 C25 UNL 1 -3.896 -4.927 -2.865 1.00 0.00 C HETATM 31 O6 UNL 1 -3.978 -6.105 -2.413 1.00 0.00 O HETATM 32 O7 UNL 1 -3.854 -4.760 -4.228 1.00 0.00 O HETATM 33 C26 UNL 1 -5.035 -3.909 -0.920 1.00 0.00 C HETATM 34 O8 UNL 1 -5.163 -5.183 -0.377 1.00 0.00 O HETATM 35 C27 UNL 1 -4.987 -2.826 0.127 1.00 0.00 C HETATM 36 O9 UNL 1 -6.252 -2.725 0.716 1.00 0.00 O HETATM 37 C28 UNL 1 -4.669 -1.521 -0.518 1.00 0.00 C HETATM 38 O10 UNL 1 -5.834 -1.128 -1.232 1.00 0.00 O HETATM 39 C29 UNL 1 -6.302 0.097 -0.846 1.00 0.00 C HETATM 40 O11 UNL 1 -6.151 0.930 -2.001 1.00 0.00 O HETATM 41 C30 UNL 1 -6.513 0.172 -3.099 1.00 0.00 C HETATM 42 C31 UNL 1 -6.129 0.868 -4.369 1.00 0.00 C HETATM 43 O12 UNL 1 -5.553 1.979 -4.320 1.00 0.00 O HETATM 44 O13 UNL 1 -6.389 0.323 -5.614 1.00 0.00 O HETATM 45 C32 UNL 1 -8.022 -0.061 -3.084 1.00 0.00 C HETATM 46 O14 UNL 1 -8.337 -0.923 -4.137 1.00 0.00 O HETATM 47 C33 UNL 1 -8.419 -0.703 -1.795 1.00 0.00 C HETATM 48 O15 UNL 1 -8.076 -2.026 -1.670 1.00 0.00 O HETATM 49 C34 UNL 1 -7.786 0.045 -0.612 1.00 0.00 C HETATM 50 O16 UNL 1 -8.333 1.332 -0.675 1.00 0.00 O HETATM 51 C35 UNL 1 -9.113 1.677 0.396 1.00 0.00 C HETATM 52 O17 UNL 1 -8.536 2.679 1.191 1.00 0.00 O HETATM 53 C36 UNL 1 -9.415 2.896 2.258 1.00 0.00 C HETATM 54 C37 UNL 1 -8.669 3.649 3.326 1.00 0.00 C HETATM 55 O18 UNL 1 -8.187 4.880 2.908 1.00 0.00 O HETATM 56 C38 UNL 1 -10.588 3.735 1.812 1.00 0.00 C HETATM 57 O19 UNL 1 -10.361 5.090 2.061 1.00 0.00 O HETATM 58 C39 UNL 1 -10.733 3.502 0.313 1.00 0.00 C HETATM 59 O20 UNL 1 -11.960 3.947 -0.141 1.00 0.00 O HETATM 60 C40 UNL 1 -10.542 2.012 0.057 1.00 0.00 C HETATM 61 O21 UNL 1 -11.467 1.306 0.842 1.00 0.00 O HETATM 62 C41 UNL 1 -0.321 -0.522 -1.917 1.00 0.00 C HETATM 63 C42 UNL 1 -0.268 0.628 -2.983 1.00 0.00 C HETATM 64 C43 UNL 1 -0.210 -1.751 -2.735 1.00 0.00 C HETATM 65 O22 UNL 1 -1.135 -1.857 -3.775 1.00 0.00 O HETATM 66 C44 UNL 1 0.804 -0.176 -1.018 1.00 0.00 C HETATM 67 C45 UNL 1 2.174 -0.196 -1.569 1.00 0.00 C HETATM 68 C46 UNL 1 3.002 0.856 -0.823 1.00 0.00 C HETATM 69 C47 UNL 1 2.841 0.774 0.689 1.00 0.00 C HETATM 70 C48 UNL 1 2.043 2.021 1.061 1.00 0.00 C HETATM 71 C49 UNL 1 4.161 0.747 1.429 1.00 0.00 C HETATM 72 C50 UNL 1 4.181 1.748 2.585 1.00 0.00 C HETATM 73 C51 UNL 1 5.310 1.157 0.518 1.00 0.00 C HETATM 74 C52 UNL 1 6.540 1.362 1.409 1.00 0.00 C HETATM 75 C53 UNL 1 7.024 0.069 1.995 1.00 0.00 C HETATM 76 C54 UNL 1 7.669 0.420 3.347 1.00 0.00 C HETATM 77 O23 UNL 1 9.884 2.523 0.471 1.00 0.00 O HETATM 78 H1 UNL 1 11.582 5.187 0.304 1.00 0.00 H HETATM 79 H2 UNL 1 10.537 5.312 -1.204 1.00 0.00 H HETATM 80 H3 UNL 1 9.803 5.102 0.437 1.00 0.00 H HETATM 81 H4 UNL 1 13.014 4.066 -1.668 1.00 0.00 H HETATM 82 H5 UNL 1 11.799 0.882 0.630 1.00 0.00 H HETATM 83 H6 UNL 1 11.019 -0.459 -0.391 1.00 0.00 H HETATM 84 H7 UNL 1 9.087 0.953 -0.703 1.00 0.00 H HETATM 85 H8 UNL 1 7.884 -0.405 0.103 1.00 0.00 H HETATM 86 H9 UNL 1 9.486 -2.086 0.968 1.00 0.00 H HETATM 87 H10 UNL 1 8.728 -2.036 2.576 1.00 0.00 H HETATM 88 H11 UNL 1 8.223 -4.738 1.296 1.00 0.00 H HETATM 89 H12 UNL 1 7.809 -3.910 2.827 1.00 0.00 H HETATM 90 H13 UNL 1 6.461 -4.550 1.757 1.00 0.00 H HETATM 91 H14 UNL 1 8.798 -3.219 -0.598 1.00 0.00 H HETATM 92 H15 UNL 1 7.330 -2.336 -1.091 1.00 0.00 H HETATM 93 H16 UNL 1 7.244 -4.082 -0.651 1.00 0.00 H HETATM 94 H17 UNL 1 5.593 -1.956 0.202 1.00 0.00 H HETATM 95 H18 UNL 1 5.409 -2.955 1.630 1.00 0.00 H HETATM 96 H19 UNL 1 6.150 -1.451 3.153 1.00 0.00 H HETATM 97 H20 UNL 1 3.901 -2.261 3.030 1.00 0.00 H HETATM 98 H21 UNL 1 1.977 -0.115 3.150 1.00 0.00 H HETATM 99 H22 UNL 1 1.577 -1.748 2.664 1.00 0.00 H HETATM 100 H23 UNL 1 2.881 -1.249 0.472 1.00 0.00 H HETATM 101 H24 UNL 1 1.404 -2.676 -0.710 1.00 0.00 H HETATM 102 H25 UNL 1 -0.203 -2.761 0.237 1.00 0.00 H HETATM 103 H26 UNL 1 1.354 -2.775 1.033 1.00 0.00 H HETATM 104 H27 UNL 1 -1.035 -1.374 1.315 1.00 0.00 H HETATM 105 H28 UNL 1 -0.307 0.054 1.997 1.00 0.00 H HETATM 106 H29 UNL 1 -2.368 0.301 0.695 1.00 0.00 H HETATM 107 H30 UNL 1 -1.142 1.406 0.090 1.00 0.00 H HETATM 108 H31 UNL 1 -2.284 0.407 -1.718 1.00 0.00 H HETATM 109 H32 UNL 1 -3.676 -0.596 -2.097 1.00 0.00 H HETATM 110 H33 UNL 1 -2.940 -3.981 -1.255 1.00 0.00 H HETATM 111 H34 UNL 1 -2.948 -4.752 -4.682 1.00 0.00 H HETATM 112 H35 UNL 1 -5.960 -3.748 -1.533 1.00 0.00 H HETATM 113 H36 UNL 1 -5.479 -5.106 0.564 1.00 0.00 H HETATM 114 H37 UNL 1 -4.227 -3.153 0.869 1.00 0.00 H HETATM 115 H38 UNL 1 -6.174 -2.981 1.676 1.00 0.00 H HETATM 116 H39 UNL 1 -4.498 -0.684 0.197 1.00 0.00 H HETATM 117 H40 UNL 1 -5.745 0.566 -0.005 1.00 0.00 H HETATM 118 H41 UNL 1 -6.038 -0.819 -3.155 1.00 0.00 H HETATM 119 H42 UNL 1 -6.056 -0.633 -5.775 1.00 0.00 H HETATM 120 H43 UNL 1 -8.544 0.900 -3.178 1.00 0.00 H HETATM 121 H44 UNL 1 -8.998 -1.589 -3.820 1.00 0.00 H HETATM 122 H45 UNL 1 -9.533 -0.641 -1.741 1.00 0.00 H HETATM 123 H46 UNL 1 -8.761 -2.628 -1.342 1.00 0.00 H HETATM 124 H47 UNL 1 -8.107 -0.403 0.325 1.00 0.00 H HETATM 125 H48 UNL 1 -9.137 0.780 1.084 1.00 0.00 H HETATM 126 H49 UNL 1 -9.743 1.939 2.674 1.00 0.00 H HETATM 127 H50 UNL 1 -7.781 3.066 3.672 1.00 0.00 H HETATM 128 H51 UNL 1 -9.291 3.802 4.236 1.00 0.00 H HETATM 129 H52 UNL 1 -8.055 5.495 3.666 1.00 0.00 H HETATM 130 H53 UNL 1 -11.509 3.378 2.284 1.00 0.00 H HETATM 131 H54 UNL 1 -11.202 5.584 1.873 1.00 0.00 H HETATM 132 H55 UNL 1 -9.909 4.042 -0.221 1.00 0.00 H HETATM 133 H56 UNL 1 -11.925 4.208 -1.086 1.00 0.00 H HETATM 134 H57 UNL 1 -10.685 1.766 -1.017 1.00 0.00 H HETATM 135 H58 UNL 1 -12.343 1.764 0.747 1.00 0.00 H HETATM 136 H59 UNL 1 0.350 0.268 -3.825 1.00 0.00 H HETATM 137 H60 UNL 1 -1.296 0.764 -3.333 1.00 0.00 H HETATM 138 H61 UNL 1 0.172 1.524 -2.546 1.00 0.00 H HETATM 139 H62 UNL 1 -0.476 -2.652 -2.094 1.00 0.00 H HETATM 140 H63 UNL 1 0.779 -1.888 -3.213 1.00 0.00 H HETATM 141 H64 UNL 1 -1.789 -1.128 -3.793 1.00 0.00 H HETATM 142 H65 UNL 1 0.588 0.915 -0.785 1.00 0.00 H HETATM 143 H66 UNL 1 2.725 -1.141 -1.501 1.00 0.00 H HETATM 144 H67 UNL 1 2.230 0.112 -2.643 1.00 0.00 H HETATM 145 H68 UNL 1 4.004 0.778 -1.201 1.00 0.00 H HETATM 146 H69 UNL 1 2.599 1.828 -1.242 1.00 0.00 H HETATM 147 H70 UNL 1 2.677 2.789 1.598 1.00 0.00 H HETATM 148 H71 UNL 1 1.774 2.644 0.156 1.00 0.00 H HETATM 149 H72 UNL 1 1.207 1.847 1.724 1.00 0.00 H HETATM 150 H73 UNL 1 3.265 1.772 3.182 1.00 0.00 H HETATM 151 H74 UNL 1 4.941 1.395 3.313 1.00 0.00 H HETATM 152 H75 UNL 1 4.542 2.750 2.276 1.00 0.00 H HETATM 153 H76 UNL 1 5.130 2.112 0.026 1.00 0.00 H HETATM 154 H77 UNL 1 5.645 0.353 -0.163 1.00 0.00 H HETATM 155 H78 UNL 1 6.442 2.174 2.124 1.00 0.00 H HETATM 156 H79 UNL 1 7.303 1.735 0.678 1.00 0.00 H HETATM 157 H80 UNL 1 7.342 -0.292 4.129 1.00 0.00 H HETATM 158 H81 UNL 1 7.273 1.406 3.646 1.00 0.00 H HETATM 159 H82 UNL 1 8.743 0.515 3.250 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 3 77 CONECT 3 4 5 CONECT 4 81 CONECT 5 6 6 7 CONECT 7 8 82 83 CONECT 8 9 77 84 CONECT 9 10 CONECT 10 11 75 85 CONECT 11 12 86 87 CONECT 12 13 14 15 CONECT 13 88 89 90 CONECT 14 91 92 93 CONECT 15 16 94 95 CONECT 16 17 75 96 CONECT 17 18 18 71 CONECT 18 19 97 CONECT 19 20 98 99 CONECT 20 21 69 100 CONECT 21 22 23 66 CONECT 22 101 102 103 CONECT 23 24 104 105 CONECT 24 25 106 107 CONECT 25 26 62 108 CONECT 26 27 CONECT 27 28 37 109 CONECT 28 29 CONECT 29 30 33 110 CONECT 30 31 31 32 CONECT 32 111 CONECT 33 34 35 112 CONECT 34 113 CONECT 35 36 37 114 CONECT 36 115 CONECT 37 38 116 CONECT 38 39 CONECT 39 40 49 117 CONECT 40 41 CONECT 41 42 45 118 CONECT 42 43 43 44 CONECT 44 119 CONECT 45 46 47 120 CONECT 46 121 CONECT 47 48 49 122 CONECT 48 123 CONECT 49 50 124 CONECT 50 51 CONECT 51 52 60 125 CONECT 52 53 CONECT 53 54 56 126 CONECT 54 55 127 128 CONECT 55 129 CONECT 56 57 58 130 CONECT 57 131 CONECT 58 59 60 132 CONECT 59 133 CONECT 60 61 134 CONECT 61 135 CONECT 62 63 64 66 CONECT 63 136 137 138 CONECT 64 65 139 140 CONECT 65 141 CONECT 66 67 142 CONECT 67 68 143 144 CONECT 68 69 145 146 CONECT 69 70 71 CONECT 70 147 148 149 CONECT 71 72 73 CONECT 72 150 151 152 CONECT 73 74 153 154 CONECT 74 75 155 156 CONECT 75 76 CONECT 76 157 158 159 END SMILES for HMDB0034543 (AzII)CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 INCHI for HMDB0034543 (AzII)InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69) 3D Structure for HMDB0034543 (AzII) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H82O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1099.2151 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1098.52468893 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 244776-45-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XIOUCIKZATWNIJ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB013047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00055476 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131751576 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | rw1843891 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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