Showing NP-Card for 6beta-hydroxyarjunic acid (NP0025546)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:38:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6beta-hydroxyarjunic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | C30H48O6 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6beta-hydroxyarjunic acid is found in Combretum quadrangulare. It was first documented in 2001 (Adnyana, K., et al.). Based on a literature review very few articles have been published on C30H48O6. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025546 (6beta-hydroxyarjunic acid)Mrv1652306192119383D 84 88 0 0 0 0 999 V2000 -6.4072 0.2842 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -0.2772 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0972 -1.8133 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.1528 3.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3051 -0.3044 3.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1358 0.0991 2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0010 -0.8627 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.8706 2.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.5550 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.5592 3.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4620 1.9339 2.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5762 1.7284 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3424 2.9758 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.4965 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.1183 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.2453 -1.8251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7228 1.4544 -1.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0254 1.6051 -2.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9487 0.3624 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.7464 -3.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6483 2.2110 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 2.4367 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 3.5262 -4.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2858 3.9000 -5.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.4625 -2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1735 2.6305 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 4.9083 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 2.9555 -1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0515 3.0283 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0612 2.1196 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.8372 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9119 1.5905 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 0.3378 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -0.0986 1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9320 0.2912 0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 1.7083 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 1.3704 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.0607 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -0.1554 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -2.2172 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -2.3117 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.1107 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 1.2445 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -0.2524 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -1.3958 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 0.0837 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.2699 4.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 2.2464 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 1.7200 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.9832 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 1.3676 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.2311 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 3.8822 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 2.8258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.9961 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.6573 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.4497 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 2.3322 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.4449 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.5589 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.1629 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 2.4574 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.7957 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.4480 -4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5850 -6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.3170 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 3.7860 -6.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 3.0935 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 2.5612 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.6191 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 5.3483 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 4.9355 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 5.5641 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.7193 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 4.0261 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 2.2723 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 3.7529 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 2.8110 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5794 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.4600 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.1389 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -1.1847 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.0806 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.9869 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 0 0 0 7 8 2 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 17 32 1 0 0 0 0 12 13 1 6 0 0 0 25 28 1 0 0 0 0 25 26 1 6 0 0 0 18 20 1 0 0 0 0 23 24 1 0 0 0 0 18 28 1 0 0 0 0 18 19 1 6 0 0 0 32 33 1 1 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 32 12 1 0 0 0 0 28 74 1 1 0 0 0 14 15 2 0 0 0 0 17 58 1 6 0 0 0 15 16 1 0 0 0 0 34 82 1 1 0 0 0 14 12 1 0 0 0 0 29 30 1 0 0 0 0 21 23 1 0 0 0 0 25 27 1 0 0 0 0 34 6 1 0 0 0 0 21 20 1 0 0 0 0 23 25 1 0 0 0 0 18 17 1 0 0 0 0 14 34 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 34 35 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 35 1 0 0 0 0 10 6 1 0 0 0 0 2 1 1 6 0 0 0 28 29 1 0 0 0 0 35 36 1 0 0 0 0 6 7 1 1 0 0 0 2 3 1 0 0 0 0 21 64 1 6 0 0 0 23 66 1 1 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 29 75 1 6 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 47 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 24 67 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 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 22 65 1 0 0 0 0 30 76 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 35 83 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 84 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 M END 3D MOL for NP0025546 (6beta-hydroxyarjunic acid)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -6.4072 0.2842 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -0.2772 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0972 -1.8133 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.1528 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.3044 3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 0.0991 2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0010 -0.8627 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.8706 2.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.5550 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.5592 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 1.9339 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 1.7284 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3424 2.9758 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.4965 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.1183 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.2453 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.4544 -1.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0254 1.6051 -2.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9487 0.3624 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.7464 -3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.2110 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 2.4367 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 3.5262 -4.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2858 3.9000 -5.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.4625 -2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1735 2.6305 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 4.9083 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 2.9555 -1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0515 3.0283 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0612 2.1196 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.8372 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.5905 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 0.3378 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -0.0986 1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9320 0.2912 0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 1.7083 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 1.3704 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.0607 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -0.1554 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -2.2172 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -2.3117 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.1107 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 1.2445 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -0.2524 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -1.3958 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 0.0837 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.2699 4.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 2.2464 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 1.7200 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.9832 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 1.3676 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.2311 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 3.8822 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 2.8258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.9961 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.6573 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.4497 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 2.3322 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.4449 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.5589 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.1629 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 2.4574 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.7957 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.4480 -4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5850 -6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.3170 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 3.7860 -6.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 3.0935 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 2.5612 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.6191 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 5.3483 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 4.9355 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 5.5641 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.7193 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 4.0261 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 2.2723 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 3.7529 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 2.8110 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5794 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.4600 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.1389 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -1.1847 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.0806 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.9869 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 7 8 2 0 31 32 1 0 7 9 1 0 17 32 1 0 12 13 1 6 25 28 1 0 25 26 1 6 18 20 1 0 23 24 1 0 18 28 1 0 18 19 1 6 32 33 1 1 17 16 1 0 21 22 1 0 32 12 1 0 28 74 1 1 14 15 2 0 17 58 1 6 15 16 1 0 34 82 1 1 14 12 1 0 29 30 1 0 21 23 1 0 25 27 1 0 34 6 1 0 21 20 1 0 23 25 1 0 18 17 1 0 14 34 1 0 12 11 1 0 11 10 1 0 34 35 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 35 1 0 10 6 1 0 2 1 1 6 28 29 1 0 35 36 1 0 6 7 1 1 2 3 1 0 21 64 1 6 23 66 1 1 20 62 1 0 20 63 1 0 29 75 1 6 31 77 1 0 31 78 1 0 15 55 1 0 16 56 1 0 16 57 1 0 11 50 1 0 11 51 1 0 10 48 1 0 10 49 1 0 9 47 1 0 13 52 1 0 13 53 1 0 13 54 1 0 26 68 1 0 26 69 1 0 26 70 1 0 24 67 1 0 19 59 1 0 19 60 1 0 19 61 1 0 33 79 1 0 33 80 1 0 33 81 1 0 22 65 1 0 30 76 1 0 27 71 1 0 27 72 1 0 27 73 1 0 5 45 1 0 5 46 1 0 4 43 1 0 4 44 1 0 35 83 1 6 1 37 1 0 1 38 1 0 1 39 1 0 36 84 1 0 3 40 1 0 3 41 1 0 3 42 1 0 M END 3D SDF for NP0025546 (6beta-hydroxyarjunic acid)Mrv1652306192119383D 84 88 0 0 0 0 999 V2000 -6.4072 0.2842 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -0.2772 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0972 -1.8133 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.1528 3.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3051 -0.3044 3.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1358 0.0991 2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0010 -0.8627 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.8706 2.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.5550 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.5592 3.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4620 1.9339 2.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5762 1.7284 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3424 2.9758 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.4965 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.1183 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.2453 -1.8251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7228 1.4544 -1.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0254 1.6051 -2.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9487 0.3624 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.7464 -3.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6483 2.2110 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 2.4367 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 3.5262 -4.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2858 3.9000 -5.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.4625 -2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1735 2.6305 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 4.9083 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 2.9555 -1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0515 3.0283 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0612 2.1196 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.8372 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9119 1.5905 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 0.3378 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -0.0986 1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9320 0.2912 0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 1.7083 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 1.3704 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.0607 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -0.1554 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -2.2172 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -2.3117 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.1107 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 1.2445 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -0.2524 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -1.3958 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 0.0837 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.2699 4.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 2.2464 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 1.7200 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.9832 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 1.3676 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.2311 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 3.8822 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 2.8258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.9961 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.6573 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.4497 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 2.3322 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.4449 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.5589 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.1629 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 2.4574 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.7957 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.4480 -4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5850 -6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.3170 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 3.7860 -6.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 3.0935 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 2.5612 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.6191 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 5.3483 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 4.9355 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 5.5641 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.7193 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 4.0261 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 2.2723 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 3.7529 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 2.8110 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5794 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.4600 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.1389 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -1.1847 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.0806 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.9869 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 0 0 0 7 8 2 0 0 0 0 31 32 1 0 0 0 0 7 9 1 0 0 0 0 17 32 1 0 0 0 0 12 13 1 6 0 0 0 25 28 1 0 0 0 0 25 26 1 6 0 0 0 18 20 1 0 0 0 0 23 24 1 0 0 0 0 18 28 1 0 0 0 0 18 19 1 6 0 0 0 32 33 1 1 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 32 12 1 0 0 0 0 28 74 1 1 0 0 0 14 15 2 0 0 0 0 17 58 1 6 0 0 0 15 16 1 0 0 0 0 34 82 1 1 0 0 0 14 12 1 0 0 0 0 29 30 1 0 0 0 0 21 23 1 0 0 0 0 25 27 1 0 0 0 0 34 6 1 0 0 0 0 21 20 1 0 0 0 0 23 25 1 0 0 0 0 18 17 1 0 0 0 0 14 34 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 34 35 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 35 1 0 0 0 0 10 6 1 0 0 0 0 2 1 1 6 0 0 0 28 29 1 0 0 0 0 35 36 1 0 0 0 0 6 7 1 1 0 0 0 2 3 1 0 0 0 0 21 64 1 6 0 0 0 23 66 1 1 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 29 75 1 6 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 47 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 24 67 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 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 22 65 1 0 0 0 0 30 76 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 35 83 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 84 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 M END > <DATABASE_ID> NP0025546 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1 > <INCHI_KEY> LYKPBOGDPDYKJM-MRRMTVBYSA-N > <FORMULA> C30H48O6 > <MOLECULAR_WEIGHT> 504.708 > <EXACT_MASS> 504.345089266 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 57.158946944492875 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aR,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > <ALOGPS_LOGP> 3.26 > <JCHEM_LOGP> 3.058307692333334 > <ALOGPS_LOGS> -4.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.5403086339387 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.551963893273544 > <JCHEM_PKA_STRONGEST_BASIC> -2.845806252648944 > <JCHEM_POLAR_SURFACE_AREA> 118.22000000000001 > <JCHEM_REFRACTIVITY> 138.01700000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.50e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aR,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025546 (6beta-hydroxyarjunic acid)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -6.4072 0.2842 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -0.2772 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0972 -1.8133 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.1528 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.3044 3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 0.0991 2.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0010 -0.8627 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.8706 2.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.5550 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.5592 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 1.9339 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 1.7284 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3424 2.9758 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.4965 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.1183 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.2453 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.4544 -1.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0254 1.6051 -2.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9487 0.3624 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.7464 -3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.2110 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0678 2.4367 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 3.5262 -4.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2858 3.9000 -5.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.4625 -2.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1735 2.6305 -2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 4.9083 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 2.9555 -1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0515 3.0283 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0612 2.1196 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.8372 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 1.5905 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 0.3378 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -0.0986 1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9320 0.2912 0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 1.7083 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 1.3704 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.0607 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -0.1554 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -2.2172 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -2.3117 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.1107 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 1.2445 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -0.2524 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -1.3958 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 0.0837 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.2699 4.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 2.2464 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 1.7200 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.9832 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 1.3676 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 3.2311 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 3.8822 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 2.8258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.9961 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.6573 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.4497 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 2.3322 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.4449 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.5589 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.1629 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 2.4574 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.7957 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.4480 -4.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5850 -6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 4.3170 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 3.7860 -6.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 3.0935 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 2.5612 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.6191 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 5.3483 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 4.9355 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 5.5641 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.7193 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 4.0261 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 2.2723 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 3.7529 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 2.8110 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5794 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.4600 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.1389 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -1.1847 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.0806 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.9869 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 7 8 2 0 31 32 1 0 7 9 1 0 17 32 1 0 12 13 1 6 25 28 1 0 25 26 1 6 18 20 1 0 23 24 1 0 18 28 1 0 18 19 1 6 32 33 1 1 17 16 1 0 21 22 1 0 32 12 1 0 28 74 1 1 14 15 2 0 17 58 1 6 15 16 1 0 34 82 1 1 14 12 1 0 29 30 1 0 21 23 1 0 25 27 1 0 34 6 1 0 21 20 1 0 23 25 1 0 18 17 1 0 14 34 1 0 12 11 1 0 11 10 1 0 34 35 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 35 1 0 10 6 1 0 2 1 1 6 28 29 1 0 35 36 1 0 6 7 1 1 2 3 1 0 21 64 1 6 23 66 1 1 20 62 1 0 20 63 1 0 29 75 1 6 31 77 1 0 31 78 1 0 15 55 1 0 16 56 1 0 16 57 1 0 11 50 1 0 11 51 1 0 10 48 1 0 10 49 1 0 9 47 1 0 13 52 1 0 13 53 1 0 13 54 1 0 26 68 1 0 26 69 1 0 26 70 1 0 24 67 1 0 19 59 1 0 19 60 1 0 19 61 1 0 33 79 1 0 33 80 1 0 33 81 1 0 22 65 1 0 30 76 1 0 27 71 1 0 27 72 1 0 27 73 1 0 5 45 1 0 5 46 1 0 4 43 1 0 4 44 1 0 35 83 1 6 1 37 1 0 1 38 1 0 1 39 1 0 36 84 1 0 3 40 1 0 3 41 1 0 3 42 1 0 M END PDB for NP0025546 (6beta-hydroxyarjunic acid)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 -6.407 0.284 1.517 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.015 -0.277 1.885 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.097 -1.813 1.766 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.686 0.153 3.326 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.305 -0.304 3.778 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.136 0.099 2.843 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.001 -0.863 3.230 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.652 -1.871 2.637 0.00 0.00 O+0 HETATM 9 O UNK 0 -0.409 -0.555 4.403 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.716 1.559 3.098 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.462 1.934 2.303 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.576 1.728 0.766 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.342 2.976 0.220 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.423 0.497 0.376 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.220 -0.118 -0.808 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.177 0.245 -1.825 0.00 0.00 C+0 HETATM 17 C UNK 0 0.723 1.454 -1.464 0.00 0.00 C+0 HETATM 18 C UNK 0 2.025 1.605 -2.370 0.00 0.00 C+0 HETATM 19 C UNK 0 2.949 0.362 -2.305 0.00 0.00 C+0 HETATM 20 C UNK 0 1.557 1.746 -3.854 0.00 0.00 C+0 HETATM 21 C UNK 0 2.648 2.211 -4.817 0.00 0.00 C+0 HETATM 22 O UNK 0 2.068 2.437 -6.113 0.00 0.00 O+0 HETATM 23 C UNK 0 3.287 3.526 -4.357 0.00 0.00 C+0 HETATM 24 O UNK 0 4.286 3.900 -5.314 0.00 0.00 O+0 HETATM 25 C UNK 0 3.876 3.462 -2.919 0.00 0.00 C+0 HETATM 26 C UNK 0 5.173 2.631 -2.892 0.00 0.00 C+0 HETATM 27 C UNK 0 4.292 4.908 -2.532 0.00 0.00 C+0 HETATM 28 C UNK 0 2.733 2.955 -1.952 0.00 0.00 C+0 HETATM 29 C UNK 0 3.051 3.028 -0.437 0.00 0.00 C+0 HETATM 30 O UNK 0 4.061 2.120 -0.041 0.00 0.00 O+0 HETATM 31 C UNK 0 1.790 2.837 0.418 0.00 0.00 C+0 HETATM 32 C UNK 0 0.912 1.591 0.092 0.00 0.00 C+0 HETATM 33 C UNK 0 1.636 0.338 0.677 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.476 -0.099 1.335 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.932 0.291 0.933 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.087 1.708 0.882 0.00 0.00 O+0 HETATM 37 H UNK 0 -6.460 1.370 1.648 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.657 0.061 0.473 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.188 -0.155 2.148 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.860 -2.217 2.442 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.155 -2.312 2.008 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.369 -2.111 0.747 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.748 1.244 3.420 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.436 -0.252 4.019 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.326 -1.396 3.900 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.124 0.084 4.790 0.00 0.00 H+0 HETATM 47 H UNK 0 0.251 -1.270 4.525 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.534 2.246 2.859 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.503 1.720 4.162 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.220 2.983 2.519 0.00 0.00 H+0 HETATM 51 H UNK 0 0.371 1.368 2.722 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.199 3.231 0.850 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.736 3.882 0.206 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.728 2.826 -0.794 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.812 -0.996 -1.065 0.00 0.00 H+0 HETATM 56 H UNK 0 0.417 -0.657 -1.989 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.691 0.450 -2.772 0.00 0.00 H+0 HETATM 58 H UNK 0 0.126 2.332 -1.750 0.00 0.00 H+0 HETATM 59 H UNK 0 3.742 0.445 -1.564 0.00 0.00 H+0 HETATM 60 H UNK 0 2.408 -0.559 -2.082 0.00 0.00 H+0 HETATM 61 H UNK 0 3.451 0.163 -3.256 0.00 0.00 H+0 HETATM 62 H UNK 0 0.722 2.457 -3.918 0.00 0.00 H+0 HETATM 63 H UNK 0 1.149 0.796 -4.221 0.00 0.00 H+0 HETATM 64 H UNK 0 3.418 1.448 -4.968 0.00 0.00 H+0 HETATM 65 H UNK 0 1.706 1.585 -6.415 0.00 0.00 H+0 HETATM 66 H UNK 0 2.526 4.317 -4.404 0.00 0.00 H+0 HETATM 67 H UNK 0 3.852 3.786 -6.184 0.00 0.00 H+0 HETATM 68 H UNK 0 5.949 3.094 -3.515 0.00 0.00 H+0 HETATM 69 H UNK 0 5.594 2.561 -1.886 0.00 0.00 H+0 HETATM 70 H UNK 0 5.042 1.619 -3.276 0.00 0.00 H+0 HETATM 71 H UNK 0 4.961 5.348 -3.280 0.00 0.00 H+0 HETATM 72 H UNK 0 4.830 4.936 -1.579 0.00 0.00 H+0 HETATM 73 H UNK 0 3.418 5.564 -2.448 0.00 0.00 H+0 HETATM 74 H UNK 0 1.945 3.719 -2.080 0.00 0.00 H+0 HETATM 75 H UNK 0 3.433 4.026 -0.197 0.00 0.00 H+0 HETATM 76 H UNK 0 4.250 2.272 0.901 0.00 0.00 H+0 HETATM 77 H UNK 0 1.210 3.753 0.289 0.00 0.00 H+0 HETATM 78 H UNK 0 2.079 2.811 1.476 0.00 0.00 H+0 HETATM 79 H UNK 0 1.049 -0.579 0.586 0.00 0.00 H+0 HETATM 80 H UNK 0 1.877 0.460 1.737 0.00 0.00 H+0 HETATM 81 H UNK 0 2.591 0.139 0.197 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.440 -1.185 1.162 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.135 -0.081 -0.081 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.757 1.987 0.010 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 4 35 1 3 CONECT 3 2 40 41 42 CONECT 4 5 2 43 44 CONECT 5 6 4 45 46 CONECT 6 34 5 10 7 CONECT 7 8 9 6 CONECT 8 7 CONECT 9 7 47 CONECT 10 11 6 48 49 CONECT 11 12 10 50 51 CONECT 12 13 32 14 11 CONECT 13 12 52 53 54 CONECT 14 15 12 34 CONECT 15 14 16 55 CONECT 16 17 15 56 57 CONECT 17 32 16 58 18 CONECT 18 20 28 19 17 CONECT 19 18 59 60 61 CONECT 20 18 21 62 63 CONECT 21 22 23 20 64 CONECT 22 21 65 CONECT 23 24 21 25 66 CONECT 24 23 67 CONECT 25 28 26 27 23 CONECT 26 25 68 69 70 CONECT 27 25 71 72 73 CONECT 28 25 18 74 29 CONECT 29 31 30 28 75 CONECT 30 29 76 CONECT 31 29 32 77 78 CONECT 32 31 17 33 12 CONECT 33 32 79 80 81 CONECT 34 82 6 14 35 CONECT 35 34 2 36 83 CONECT 36 35 84 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 13 CONECT 53 13 CONECT 54 13 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 21 CONECT 65 22 CONECT 66 23 CONECT 67 24 CONECT 68 26 CONECT 69 26 CONECT 70 26 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 36 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0025546 (6beta-hydroxyarjunic acid)[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] INCHI for NP0025546 (6beta-hydroxyarjunic acid)InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1 3D Structure for NP0025546 (6beta-hydroxyarjunic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 504.7080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 504.34509 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aR,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4aR,6aS,6bR,8R,8aR,10R,11R,12aR,12bR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LYKPBOGDPDYKJM-MRRMTVBYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00015073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8752851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Anicequol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10577466 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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