Showing NP-Card for 2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid (NP0025786)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid is found in Combretum quadrangulare , Lawsonia inermis , Eriobotrya deflexa, Terminalia arjuna and Terminalia fagifolia. It was first documented in 2001 (Lee, T.-H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid)Mrv1652306192119483D 83 87 0 0 0 0 999 V2000 6.7853 -1.0858 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.0919 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9925 0.7811 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 1.0801 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0958 2.2056 -1.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6484 1.6975 -1.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5197 1.1652 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.8009 -3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.1013 -3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.9039 -1.4194 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1787 2.5070 -1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7775 1.3863 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 1.9454 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.2717 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.9095 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2794 -1.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9255 -0.1241 -1.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4037 -0.7265 -2.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 0.3911 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.8630 -3.0727 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7461 -2.6054 -3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5731 -3.7055 -4.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -3.1837 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -4.2333 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.1290 -0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5076 -1.2273 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -2.8816 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -1.3468 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7782 -0.3498 0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3568 0.2216 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7821 0.9141 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 2.2054 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.6716 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3383 -0.4559 -0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0116 -1.2232 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -1.6234 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.8067 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -0.7332 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 0.0791 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 1.6145 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 1.1817 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 1.5283 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 0.5379 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 2.8238 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 2.8628 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -0.2528 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 3.6236 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 3.4564 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 3.4264 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.1913 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.6431 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.5077 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1371 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.6662 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.0671 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.7418 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.4033 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.1164 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 0.9259 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.0213 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -2.6227 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -1.4591 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -1.9696 -3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -3.3289 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -3.6737 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -4.7362 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.4208 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.7811 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.8087 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -2.1933 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -3.4465 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -3.5917 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -2.1351 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 0.4587 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -0.8480 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.9299 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.5899 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.0113 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 2.5812 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.0809 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 1.1924 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -1.1583 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.4730 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 10 6 1 0 0 0 0 33 6 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 17 31 1 0 0 0 0 25 28 1 0 0 0 0 18 20 1 0 0 0 0 33 34 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 34 1 0 0 0 0 18 28 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 6 0 0 0 17 16 1 0 0 0 0 31 32 1 6 0 0 0 31 12 1 0 0 0 0 2 1 1 1 0 0 0 14 15 2 0 0 0 0 34 35 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 0 0 0 0 25 27 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 20 1 0 0 0 0 6 7 1 6 0 0 0 23 25 1 0 0 0 0 7 8 2 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 14 33 1 0 0 0 0 18 19 1 6 0 0 0 12 11 1 0 0 0 0 2 3 1 0 0 0 0 21 63 1 6 0 0 0 23 65 1 6 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 28 73 1 1 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 17 57 1 6 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 33 81 1 1 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 34 82 1 6 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 35 83 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 22 64 1 0 0 0 0 9 46 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END 3D MOL for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 6.7853 -1.0858 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.0919 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9925 0.7811 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 1.0801 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 2.2056 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 1.6975 -1.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5197 1.1652 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.8009 -3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.1013 -3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.9039 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.5070 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 1.3863 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 1.9454 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.2717 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.9095 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2794 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.1241 -1.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4037 -0.7265 -2.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 0.3911 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.8630 -3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.6054 -3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5731 -3.7055 -4.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -3.1837 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -4.2333 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.1290 -0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5076 -1.2273 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -2.8816 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -1.3468 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7782 -0.3498 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.2216 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 0.9141 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 2.2054 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.6716 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3383 -0.4559 -0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0116 -1.2232 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -1.6234 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.8067 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -0.7332 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 0.0791 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 1.6145 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 1.1817 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 1.5283 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 0.5379 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 2.8238 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 2.8628 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -0.2528 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 3.6236 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 3.4564 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 3.4264 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.1913 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.6431 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.5077 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1371 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.6662 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.0671 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.7418 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.4033 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.1164 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 0.9259 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.0213 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -2.6227 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -1.4591 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -1.9696 -3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -3.3289 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -3.6737 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -4.7362 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.4208 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.7811 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.8087 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -2.1933 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -3.4465 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -3.5917 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -2.1351 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 0.4587 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -0.8480 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.9299 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.5899 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.0113 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 2.5812 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.0809 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 1.1924 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -1.1583 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.4730 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 10 6 1 0 33 6 1 0 28 29 1 0 29 30 1 0 30 31 1 0 17 31 1 0 25 28 1 0 18 20 1 0 33 34 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 34 1 0 18 28 1 0 23 24 1 0 25 26 1 6 17 16 1 0 31 32 1 6 31 12 1 0 2 1 1 1 14 15 2 0 34 35 1 0 15 16 1 0 12 13 1 1 14 12 1 0 25 27 1 0 21 23 1 0 21 22 1 0 21 20 1 0 6 7 1 6 23 25 1 0 7 8 2 0 18 17 1 0 7 9 1 0 14 33 1 0 18 19 1 6 12 11 1 0 2 3 1 0 21 63 1 6 23 65 1 6 20 61 1 0 20 62 1 0 28 73 1 1 29 74 1 0 29 75 1 0 30 76 1 0 30 77 1 0 17 57 1 6 15 54 1 0 16 55 1 0 16 56 1 0 11 49 1 0 11 50 1 0 10 47 1 0 10 48 1 0 33 81 1 1 5 44 1 0 5 45 1 0 4 42 1 0 4 43 1 0 34 82 1 6 24 66 1 0 26 67 1 0 26 68 1 0 26 69 1 0 32 78 1 0 32 79 1 0 32 80 1 0 1 36 1 0 1 37 1 0 1 38 1 0 35 83 1 0 13 51 1 0 13 52 1 0 13 53 1 0 27 70 1 0 27 71 1 0 27 72 1 0 22 64 1 0 9 46 1 0 19 58 1 0 19 59 1 0 19 60 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END 3D SDF for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid)Mrv1652306192119483D 83 87 0 0 0 0 999 V2000 6.7853 -1.0858 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.0919 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9925 0.7811 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 1.0801 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0958 2.2056 -1.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6484 1.6975 -1.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5197 1.1652 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.8009 -3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.1013 -3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.9039 -1.4194 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1787 2.5070 -1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7775 1.3863 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 1.9454 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.2717 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.9095 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2794 -1.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9255 -0.1241 -1.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4037 -0.7265 -2.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 0.3911 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.8630 -3.0727 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7461 -2.6054 -3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5731 -3.7055 -4.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -3.1837 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -4.2333 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.1290 -0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5076 -1.2273 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -2.8816 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -1.3468 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7782 -0.3498 0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3568 0.2216 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7821 0.9141 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 2.2054 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.6716 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3383 -0.4559 -0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0116 -1.2232 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -1.6234 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.8067 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -0.7332 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 0.0791 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 1.6145 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 1.1817 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 1.5283 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 0.5379 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 2.8238 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 2.8628 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -0.2528 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 3.6236 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 3.4564 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 3.4264 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.1913 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.6431 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.5077 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1371 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.6662 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.0671 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.7418 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.4033 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.1164 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 0.9259 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.0213 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -2.6227 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -1.4591 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -1.9696 -3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -3.3289 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -3.6737 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -4.7362 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.4208 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.7811 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.8087 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -2.1933 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -3.4465 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -3.5917 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -2.1351 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 0.4587 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -0.8480 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.9299 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.5899 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.0113 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 2.5812 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.0809 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 1.1924 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -1.1583 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.4730 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 10 6 1 0 0 0 0 33 6 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 17 31 1 0 0 0 0 25 28 1 0 0 0 0 18 20 1 0 0 0 0 33 34 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 34 1 0 0 0 0 18 28 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 6 0 0 0 17 16 1 0 0 0 0 31 32 1 6 0 0 0 31 12 1 0 0 0 0 2 1 1 1 0 0 0 14 15 2 0 0 0 0 34 35 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 0 0 0 0 25 27 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 20 1 0 0 0 0 6 7 1 6 0 0 0 23 25 1 0 0 0 0 7 8 2 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 14 33 1 0 0 0 0 18 19 1 6 0 0 0 12 11 1 0 0 0 0 2 3 1 0 0 0 0 21 63 1 6 0 0 0 23 65 1 6 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 28 73 1 1 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 17 57 1 6 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 33 81 1 1 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 34 82 1 6 0 0 0 24 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 35 83 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 22 64 1 0 0 0 0 9 46 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END > <DATABASE_ID> NP0025786 > <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])([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/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1 > <INCHI_KEY> XJMYUPJDAFKICJ-STAXLMMRSA-N > <FORMULA> C30H48O5 > <MOLECULAR_WEIGHT> 488.709 > <EXACT_MASS> 488.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.07951833290389 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aR,6aS,6bR,8aR,10S,11R,12aR,12bS,14bR)-1,10,11-trihydroxy-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> 4.87 > <JCHEM_LOGP> 4.367072489333333 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.562883690459998 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.643560791043038 > <JCHEM_PKA_STRONGEST_BASIC> -3.063468091329387 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 136.4245 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aR,6aS,6bR,8aR,10S,11R,12aR,12bS,14bR)-1,10,11-trihydroxy-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 NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 6.7853 -1.0858 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.0919 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9925 0.7811 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 1.0801 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 2.2056 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 1.6975 -1.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5197 1.1652 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.8009 -3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.1013 -3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.9039 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.5070 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 1.3863 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 1.9454 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.2717 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.9095 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2794 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.1241 -1.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4037 -0.7265 -2.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 0.3911 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.8630 -3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.6054 -3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5731 -3.7055 -4.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -3.1837 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2867 -4.2333 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.1290 -0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5076 -1.2273 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -2.8816 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -1.3468 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7782 -0.3498 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.2216 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 0.9141 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 2.2054 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.6716 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3383 -0.4559 -0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0116 -1.2232 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -1.6234 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.8067 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -0.7332 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 0.0791 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 1.6145 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 1.1817 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 1.5283 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 0.5379 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 2.8238 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 2.8628 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -0.2528 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 3.6236 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 3.4564 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 3.4264 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.1913 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.6431 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.5077 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1371 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.6662 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.0671 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -1.7418 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 0.4033 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.1164 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 0.9259 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.0213 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -2.6227 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -1.4591 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -1.9696 -3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -3.3289 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -3.6737 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -4.7362 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.4208 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -0.7811 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.8087 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -2.1933 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -3.4465 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -3.5917 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -2.1351 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 0.4587 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -0.8480 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.9299 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.5899 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.0113 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 2.5812 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.0809 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 1.1924 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -1.1583 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.4730 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 10 6 1 0 33 6 1 0 28 29 1 0 29 30 1 0 30 31 1 0 17 31 1 0 25 28 1 0 18 20 1 0 33 34 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 34 1 0 18 28 1 0 23 24 1 0 25 26 1 6 17 16 1 0 31 32 1 6 31 12 1 0 2 1 1 1 14 15 2 0 34 35 1 0 15 16 1 0 12 13 1 1 14 12 1 0 25 27 1 0 21 23 1 0 21 22 1 0 21 20 1 0 6 7 1 6 23 25 1 0 7 8 2 0 18 17 1 0 7 9 1 0 14 33 1 0 18 19 1 6 12 11 1 0 2 3 1 0 21 63 1 6 23 65 1 6 20 61 1 0 20 62 1 0 28 73 1 1 29 74 1 0 29 75 1 0 30 76 1 0 30 77 1 0 17 57 1 6 15 54 1 0 16 55 1 0 16 56 1 0 11 49 1 0 11 50 1 0 10 47 1 0 10 48 1 0 33 81 1 1 5 44 1 0 5 45 1 0 4 42 1 0 4 43 1 0 34 82 1 6 24 66 1 0 26 67 1 0 26 68 1 0 26 69 1 0 32 78 1 0 32 79 1 0 32 80 1 0 1 36 1 0 1 37 1 0 1 38 1 0 35 83 1 0 13 51 1 0 13 52 1 0 13 53 1 0 27 70 1 0 27 71 1 0 27 72 1 0 22 64 1 0 9 46 1 0 19 58 1 0 19 59 1 0 19 60 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END PDB for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic 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 6.785 -1.086 -0.152 0.00 0.00 C+0 HETATM 2 C UNK 0 5.788 0.092 -0.084 0.00 0.00 C+0 HETATM 3 C UNK 0 5.992 0.781 1.285 0.00 0.00 C+0 HETATM 4 C UNK 0 6.121 1.080 -1.222 0.00 0.00 C+0 HETATM 5 C UNK 0 5.096 2.206 -1.376 0.00 0.00 C+0 HETATM 6 C UNK 0 3.648 1.698 -1.548 0.00 0.00 C+0 HETATM 7 C UNK 0 3.520 1.165 -2.984 0.00 0.00 C+0 HETATM 8 O UNK 0 3.149 1.801 -3.960 0.00 0.00 O+0 HETATM 9 O UNK 0 3.931 -0.101 -3.161 0.00 0.00 O+0 HETATM 10 C UNK 0 2.673 2.904 -1.419 0.00 0.00 C+0 HETATM 11 C UNK 0 1.179 2.507 -1.420 0.00 0.00 C+0 HETATM 12 C UNK 0 0.778 1.386 -0.400 0.00 0.00 C+0 HETATM 13 C UNK 0 0.949 1.945 1.046 0.00 0.00 C+0 HETATM 14 C UNK 0 1.808 0.272 -0.644 0.00 0.00 C+0 HETATM 15 C UNK 0 1.465 -0.910 -1.174 0.00 0.00 C+0 HETATM 16 C UNK 0 0.103 -1.279 -1.636 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.926 -0.124 -1.788 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.404 -0.727 -2.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.323 0.391 -2.562 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.406 -1.863 -3.073 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.746 -2.605 -3.196 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.573 -3.705 -4.106 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.205 -3.184 -1.846 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.287 -4.233 -1.492 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.274 -2.129 -0.704 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.508 -1.227 -0.905 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.506 -2.882 0.635 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.904 -1.347 -0.642 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.778 -0.350 0.524 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.357 0.222 0.676 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.782 0.914 -0.598 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.619 2.205 -0.839 0.00 0.00 C+0 HETATM 33 C UNK 0 3.283 0.672 -0.441 0.00 0.00 C+0 HETATM 34 C UNK 0 4.338 -0.456 -0.249 0.00 0.00 C+0 HETATM 35 O UNK 0 4.012 -1.223 0.920 0.00 0.00 O+0 HETATM 36 H UNK 0 6.699 -1.623 -1.103 0.00 0.00 H+0 HETATM 37 H UNK 0 6.612 -1.807 0.655 0.00 0.00 H+0 HETATM 38 H UNK 0 7.819 -0.733 -0.064 0.00 0.00 H+0 HETATM 39 H UNK 0 5.852 0.079 2.114 0.00 0.00 H+0 HETATM 40 H UNK 0 5.302 1.615 1.441 0.00 0.00 H+0 HETATM 41 H UNK 0 7.009 1.182 1.371 0.00 0.00 H+0 HETATM 42 H UNK 0 7.109 1.528 -1.052 0.00 0.00 H+0 HETATM 43 H UNK 0 6.207 0.538 -2.172 0.00 0.00 H+0 HETATM 44 H UNK 0 5.385 2.824 -2.236 0.00 0.00 H+0 HETATM 45 H UNK 0 5.159 2.863 -0.500 0.00 0.00 H+0 HETATM 46 H UNK 0 3.802 -0.253 -4.122 0.00 0.00 H+0 HETATM 47 H UNK 0 2.840 3.624 -2.232 0.00 0.00 H+0 HETATM 48 H UNK 0 2.891 3.456 -0.497 0.00 0.00 H+0 HETATM 49 H UNK 0 0.616 3.426 -1.221 0.00 0.00 H+0 HETATM 50 H UNK 0 0.905 2.191 -2.434 0.00 0.00 H+0 HETATM 51 H UNK 0 0.151 2.643 1.316 0.00 0.00 H+0 HETATM 52 H UNK 0 1.875 2.508 1.190 0.00 0.00 H+0 HETATM 53 H UNK 0 0.955 1.137 1.787 0.00 0.00 H+0 HETATM 54 H UNK 0 2.218 -1.666 -1.383 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.250 -2.067 -0.966 0.00 0.00 H+0 HETATM 56 H UNK 0 0.240 -1.742 -2.621 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.654 0.403 -2.714 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.753 1.116 -3.152 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.869 0.926 -1.785 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.083 0.021 -3.253 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.651 -2.623 -2.847 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.118 -1.459 -4.053 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.528 -1.970 -3.619 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.304 -3.329 -4.962 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.178 -3.674 -1.975 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.160 -4.736 -2.323 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.544 -0.421 -0.166 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.560 -0.781 -1.897 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.431 -1.809 -0.788 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.764 -2.193 1.447 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.621 -3.446 0.945 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.337 -3.592 0.545 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.183 -2.135 -0.390 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.508 0.459 0.428 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.015 -0.848 1.470 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.393 0.930 1.512 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.690 -0.590 0.992 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.333 3.011 -0.156 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.493 2.581 -1.859 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.685 2.081 -0.660 0.00 0.00 H+0 HETATM 81 H UNK 0 3.312 1.192 0.522 0.00 0.00 H+0 HETATM 82 H UNK 0 4.324 -1.158 -1.087 0.00 0.00 H+0 HETATM 83 H UNK 0 3.073 -1.473 0.855 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 34 1 3 CONECT 3 2 39 40 41 CONECT 4 5 2 42 43 CONECT 5 6 4 44 45 CONECT 6 10 33 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 46 CONECT 10 11 6 47 48 CONECT 11 10 12 49 50 CONECT 12 31 13 14 11 CONECT 13 12 51 52 53 CONECT 14 15 12 33 CONECT 15 14 16 54 CONECT 16 17 15 55 56 CONECT 17 31 16 18 57 CONECT 18 20 28 17 19 CONECT 19 18 58 59 60 CONECT 20 18 21 61 62 CONECT 21 23 22 20 63 CONECT 22 21 64 CONECT 23 24 21 25 65 CONECT 24 23 66 CONECT 25 28 26 27 23 CONECT 26 25 67 68 69 CONECT 27 25 70 71 72 CONECT 28 29 25 18 73 CONECT 29 28 30 74 75 CONECT 30 29 31 76 77 CONECT 31 30 17 32 12 CONECT 32 31 78 79 80 CONECT 33 6 34 14 81 CONECT 34 33 2 35 82 CONECT 35 34 83 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 13 CONECT 52 13 CONECT 53 13 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 26 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 30 CONECT 78 32 CONECT 79 32 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 35 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END SMILES for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic 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])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] INCHI for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid)InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1 3D Structure for NP0025786 (2alpha,3alpha,19alpha-trihydroxy-12-oleanen-28-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aR,6aS,6bR,8aR,10S,11R,12aR,12bS,14bR)-1,10,11-trihydroxy-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,8aR,10S,11R,12aR,12bS,14bR)-1,10,11-trihydroxy-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])([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/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XJMYUPJDAFKICJ-STAXLMMRSA-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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