Showing NP-Card for 3beta-trans-sinapoyloxylup-20(29)-en-28-ol (NP0030618)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:55:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:58:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0030618 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-trans-sinapoyloxylup-20(29)-en-28-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3Beta-trans-Sinapoyloxylup-20(29)-en-28-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-trans-sinapoyloxylup-20(29)-en-28-ol is found in Celtis philippinensis. It was first documented in 2003 (PMID: 12482456). Based on a literature review very few articles have been published on 3beta-trans-Sinapoyloxylup-20(29)-en-28-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)Mrv1652306192123553D 107112 0 0 0 0 999 V2000 -7.1605 3.7461 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 4.5202 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 4.5514 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 5.3975 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6634 6.9034 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3482 7.6528 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2575 6.7028 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1778 6.8168 1.8983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7180 8.1127 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 6.9417 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8989 5.7966 0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4274 4.3550 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.2763 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 4.1767 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4659 2.7925 -0.0794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5762 1.6494 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1009 1.7751 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1974 0.4988 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1426 0.1903 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.7470 -0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0955 -1.9707 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4530 -1.6650 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -2.8490 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -3.7562 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -3.6819 -2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -4.8740 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -5.9048 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -7.0676 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -8.3391 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -9.4663 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -10.7604 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -10.9652 -3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -9.3082 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -10.4256 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -8.0499 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -8.0223 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -6.7572 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.9309 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.4743 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7610 -0.8749 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.1375 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.7587 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8433 2.0624 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9652 3.2749 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4963 3.1845 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4280 3.3545 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 5.3500 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 3.1202 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 3.7150 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 4.0963 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 5.5781 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 3.9992 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 5.1202 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 7.1197 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 7.2489 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 8.6393 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 7.8103 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 6.0896 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 6.6676 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 8.1349 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 7.8927 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 7.0375 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 5.9814 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 5.8891 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 3.3193 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 4.4591 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 5.0335 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 4.2129 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 2.6948 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.6607 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 0.7176 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.6041 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.7679 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.8791 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.6577 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 0.5060 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.0425 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.4885 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -2.4049 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.7606 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.3980 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -4.8189 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -5.9261 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -8.4239 -3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -10.6568 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -12.0376 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -10.4513 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -11.1720 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -6.9210 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -6.1084 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -6.2792 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -5.9377 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.0132 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.3402 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.6045 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.0253 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.6002 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2577 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.9649 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 2.2432 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 2.0085 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 4.1753 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.3745 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 4.3392 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 3.2093 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 2.6622 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 5.3809 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 2 0 0 0 0 35 38 1 0 0 0 0 38 28 2 0 0 0 0 21 22 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 47 1 0 0 0 0 18 17 1 0 0 0 0 22 23 1 0 0 0 0 42 43 1 0 0 0 0 39 40 1 1 0 0 0 43 44 1 0 0 0 0 18 19 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 17 45 1 0 0 0 0 14 68 1 1 0 0 0 28 29 1 0 0 0 0 7 8 1 1 0 0 0 30 33 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 33 35 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 17 16 1 0 0 0 0 24 25 2 0 0 0 0 45 12 1 0 0 0 0 35 36 1 0 0 0 0 14 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 30 31 1 0 0 0 0 14 12 1 0 0 0 0 31 32 1 0 0 0 0 21 20 1 0 0 0 0 36 37 1 0 0 0 0 22 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 99 1 6 0 0 0 18 20 1 0 0 0 0 12 13 1 6 0 0 0 14 47 1 0 0 0 0 47107 1 6 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 8 9 1 0 0 0 0 10 7 1 0 0 0 0 2 1 2 3 0 0 0 47 7 1 0 0 0 0 2 3 1 0 0 0 0 18 42 1 0 0 0 0 17 73 1 6 0 0 0 29 84 1 0 0 0 0 38 92 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 4 53 1 1 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 34 88 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 9 60 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 M END 3D MOL for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)RDKit 3D 107112 0 0 0 0 0 0 0 0999 V2000 -7.1605 3.7461 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 4.5202 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 4.5514 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 5.3975 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6634 6.9034 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 7.6528 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 6.7028 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1778 6.8168 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 8.1127 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 6.9417 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 5.7966 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 4.3550 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.2763 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 4.1767 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4659 2.7925 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 1.6494 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 1.7751 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1974 0.4988 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1426 0.1903 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.7470 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.9707 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -1.6650 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -2.8490 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -3.7562 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -3.6819 -2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -4.8740 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -5.9048 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -7.0676 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -8.3391 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -9.4663 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -10.7604 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -10.9652 -3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -9.3082 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -10.4256 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -8.0499 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -8.0223 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -6.7572 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.9309 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.4743 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7610 -0.8749 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.1375 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.7587 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8433 2.0624 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 3.2749 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 3.1845 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4280 3.3545 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 5.3500 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 3.1202 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 3.7150 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 4.0963 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 5.5781 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 3.9992 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 5.1202 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 7.1197 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 7.2489 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 8.6393 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 7.8103 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 6.0896 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 6.6676 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 8.1349 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 7.8927 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 7.0375 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 5.9814 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 5.8891 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 3.3193 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 4.4591 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 5.0335 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 4.2129 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 2.6948 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.6607 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 0.7176 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.6041 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.7679 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.8791 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.6577 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 0.5060 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.0425 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.4885 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -2.4049 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.7606 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.3980 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -4.8189 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -5.9261 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -8.4239 -3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -10.6568 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -12.0376 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -10.4513 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -11.1720 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -6.9210 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -6.1084 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -6.2792 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -5.9377 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.0132 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.3402 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.6045 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.0253 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.6002 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2577 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.9649 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 2.2432 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 2.0085 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 4.1753 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.3745 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 4.3392 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 3.2093 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 2.6622 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 5.3809 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 2 0 35 38 1 0 38 28 2 0 21 22 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 47 1 0 18 17 1 0 22 23 1 0 42 43 1 0 39 40 1 1 43 44 1 0 18 19 1 1 44 45 1 0 45 46 1 1 17 45 1 0 14 68 1 1 28 29 1 0 7 8 1 1 30 33 1 0 23 24 1 0 24 26 1 0 33 35 2 0 26 27 2 0 27 28 1 0 17 16 1 0 24 25 2 0 45 12 1 0 35 36 1 0 14 15 1 0 33 34 1 0 15 16 1 0 30 31 1 0 14 12 1 0 31 32 1 0 21 20 1 0 36 37 1 0 22 39 1 0 39 41 1 0 39 42 1 0 42 99 1 6 18 20 1 0 12 13 1 6 14 47 1 0 47107 1 6 12 11 1 0 4 2 1 0 11 10 1 0 8 9 1 0 10 7 1 0 2 1 2 3 47 7 1 0 2 3 1 0 18 42 1 0 17 73 1 6 29 84 1 0 38 92 1 0 21 79 1 0 21 80 1 0 22 81 1 6 20 77 1 0 20 78 1 0 43100 1 0 43101 1 0 44102 1 0 44103 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 11 63 1 0 11 64 1 0 10 61 1 0 10 62 1 0 6 56 1 0 6 57 1 0 5 54 1 0 5 55 1 0 4 53 1 1 40 93 1 0 40 94 1 0 40 95 1 0 19 74 1 0 19 75 1 0 19 76 1 0 46104 1 0 46105 1 0 46106 1 0 8 58 1 0 8 59 1 0 26 82 1 0 27 83 1 0 34 88 1 0 32 85 1 0 32 86 1 0 32 87 1 0 37 89 1 0 37 90 1 0 37 91 1 0 41 96 1 0 41 97 1 0 41 98 1 0 13 65 1 0 13 66 1 0 13 67 1 0 9 60 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 M END 3D SDF for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)Mrv1652306192123553D 107112 0 0 0 0 999 V2000 -7.1605 3.7461 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 4.5202 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 4.5514 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 5.3975 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6634 6.9034 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3482 7.6528 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2575 6.7028 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1778 6.8168 1.8983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7180 8.1127 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 6.9417 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8989 5.7966 0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4274 4.3550 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.2763 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 4.1767 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4659 2.7925 -0.0794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5762 1.6494 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1009 1.7751 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1974 0.4988 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1426 0.1903 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.7470 -0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0955 -1.9707 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4530 -1.6650 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -2.8490 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -3.7562 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -3.6819 -2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -4.8740 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -5.9048 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -7.0676 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -8.3391 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -9.4663 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -10.7604 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -10.9652 -3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -9.3082 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -10.4256 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -8.0499 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -8.0223 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -6.7572 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.9309 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.4743 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7610 -0.8749 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.1375 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.7587 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8433 2.0624 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9652 3.2749 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4963 3.1845 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4280 3.3545 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 5.3500 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 3.1202 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 3.7150 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 4.0963 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 5.5781 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 3.9992 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 5.1202 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 7.1197 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 7.2489 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 8.6393 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 7.8103 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 6.0896 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 6.6676 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 8.1349 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 7.8927 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 7.0375 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 5.9814 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 5.8891 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 3.3193 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 4.4591 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 5.0335 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 4.2129 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 2.6948 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.6607 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 0.7176 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.6041 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.7679 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.8791 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.6577 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 0.5060 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.0425 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.4885 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -2.4049 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.7606 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.3980 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -4.8189 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -5.9261 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -8.4239 -3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -10.6568 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -12.0376 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -10.4513 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -11.1720 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -6.9210 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -6.1084 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -6.2792 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -5.9377 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.0132 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.3402 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.6045 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.0253 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.6002 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2577 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.9649 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 2.2432 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 2.0085 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 4.1753 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.3745 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 4.3392 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 3.2093 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 2.6622 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 5.3809 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 2 0 0 0 0 35 38 1 0 0 0 0 38 28 2 0 0 0 0 21 22 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 47 1 0 0 0 0 18 17 1 0 0 0 0 22 23 1 0 0 0 0 42 43 1 0 0 0 0 39 40 1 1 0 0 0 43 44 1 0 0 0 0 18 19 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 17 45 1 0 0 0 0 14 68 1 1 0 0 0 28 29 1 0 0 0 0 7 8 1 1 0 0 0 30 33 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 33 35 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 17 16 1 0 0 0 0 24 25 2 0 0 0 0 45 12 1 0 0 0 0 35 36 1 0 0 0 0 14 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 30 31 1 0 0 0 0 14 12 1 0 0 0 0 31 32 1 0 0 0 0 21 20 1 0 0 0 0 36 37 1 0 0 0 0 22 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 99 1 6 0 0 0 18 20 1 0 0 0 0 12 13 1 6 0 0 0 14 47 1 0 0 0 0 47107 1 6 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 8 9 1 0 0 0 0 10 7 1 0 0 0 0 2 1 2 3 0 0 0 47 7 1 0 0 0 0 2 3 1 0 0 0 0 18 42 1 0 0 0 0 17 73 1 6 0 0 0 29 84 1 0 0 0 0 38 92 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 16 71 1 0 0 0 0 16 72 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 4 53 1 1 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 34 88 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 9 60 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 M END > <DATABASE_ID> NP0030618 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H60O6/c1-25(2)27-14-19-41(24-42)21-20-39(6)28(35(27)41)11-12-32-38(5)17-16-33(37(3,4)31(38)15-18-40(32,39)7)47-34(43)13-10-26-22-29(45-8)36(44)30(23-26)46-9/h10,13,22-23,27-28,31-33,35,42,44H,1,11-12,14-21,24H2,2-9H3/b13-10+/t27-,28+,31-,32+,33-,35+,38-,39+,40+,41+/m0/s1 > <INCHI_KEY> FUWIZRPADCCJBJ-XTAFKLMRSA-N > <FORMULA> C41H60O6 > <MOLECULAR_WEIGHT> 648.925 > <EXACT_MASS> 648.438989652 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 77.87736044766572 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 7.04 > <JCHEM_LOGP> 8.582258189333334 > <ALOGPS_LOGS> -6.82 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.849606698531858 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.288737787172675 > <JCHEM_PKA_STRONGEST_BASIC> -1.1148405712368898 > <JCHEM_POLAR_SURFACE_AREA> 85.22000000000001 > <JCHEM_REFRACTIVITY> 187.15800000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.92e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)RDKit 3D 107112 0 0 0 0 0 0 0 0999 V2000 -7.1605 3.7461 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 4.5202 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 4.5514 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 5.3975 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6634 6.9034 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 7.6528 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 6.7028 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1778 6.8168 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 8.1127 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 6.9417 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 5.7966 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 4.3550 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.2763 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 4.1767 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4659 2.7925 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 1.6494 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 1.7751 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1974 0.4988 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1426 0.1903 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.7470 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -1.9707 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -1.6650 -1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2762 -2.8490 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -3.7562 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -3.6819 -2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -4.8740 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -5.9048 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -7.0676 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -8.3391 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -9.4663 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -10.7604 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -10.9652 -3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -9.3082 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -10.4256 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -8.0499 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -8.0223 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -6.7572 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.9309 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.4743 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7610 -0.8749 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.1375 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.7587 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8433 2.0624 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 3.2749 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 3.1845 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4280 3.3545 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 5.3500 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 3.1202 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 3.7150 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 4.0963 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 5.5781 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 3.9992 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 5.1202 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 7.1197 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 7.2489 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 8.6393 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 7.8103 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 6.0896 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 6.6676 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 8.1349 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 7.8927 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 7.0375 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 5.9814 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 5.8891 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 3.3193 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 4.4591 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 5.0335 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 4.2129 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 2.6948 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.6607 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 0.7176 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.6041 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.7679 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.8791 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.6577 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 0.5060 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.0425 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.4885 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -2.4049 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.7606 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.3980 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -4.8189 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -5.9261 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -8.4239 -3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -10.6568 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -12.0376 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -10.4513 -4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -11.1720 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -6.9210 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -6.1084 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 -6.2792 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -5.9377 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.0132 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.3402 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.6045 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.0253 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.6002 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2577 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.9649 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 2.2432 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 2.0085 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 4.1753 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.3745 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 4.3392 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 3.2093 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 2.6622 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 5.3809 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 2 0 35 38 1 0 38 28 2 0 21 22 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 47 1 0 18 17 1 0 22 23 1 0 42 43 1 0 39 40 1 1 43 44 1 0 18 19 1 1 44 45 1 0 45 46 1 1 17 45 1 0 14 68 1 1 28 29 1 0 7 8 1 1 30 33 1 0 23 24 1 0 24 26 1 0 33 35 2 0 26 27 2 0 27 28 1 0 17 16 1 0 24 25 2 0 45 12 1 0 35 36 1 0 14 15 1 0 33 34 1 0 15 16 1 0 30 31 1 0 14 12 1 0 31 32 1 0 21 20 1 0 36 37 1 0 22 39 1 0 39 41 1 0 39 42 1 0 42 99 1 6 18 20 1 0 12 13 1 6 14 47 1 0 47107 1 6 12 11 1 0 4 2 1 0 11 10 1 0 8 9 1 0 10 7 1 0 2 1 2 3 47 7 1 0 2 3 1 0 18 42 1 0 17 73 1 6 29 84 1 0 38 92 1 0 21 79 1 0 21 80 1 0 22 81 1 6 20 77 1 0 20 78 1 0 43100 1 0 43101 1 0 44102 1 0 44103 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 11 63 1 0 11 64 1 0 10 61 1 0 10 62 1 0 6 56 1 0 6 57 1 0 5 54 1 0 5 55 1 0 4 53 1 1 40 93 1 0 40 94 1 0 40 95 1 0 19 74 1 0 19 75 1 0 19 76 1 0 46104 1 0 46105 1 0 46106 1 0 8 58 1 0 8 59 1 0 26 82 1 0 27 83 1 0 34 88 1 0 32 85 1 0 32 86 1 0 32 87 1 0 37 89 1 0 37 90 1 0 37 91 1 0 41 96 1 0 41 97 1 0 41 98 1 0 13 65 1 0 13 66 1 0 13 67 1 0 9 60 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 M END PDB for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)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 -7.160 3.746 0.066 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.259 4.520 -0.564 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.199 4.551 -2.068 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.300 5.397 0.224 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.663 6.903 0.100 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.348 7.653 -0.172 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.257 6.703 0.347 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.178 6.817 1.898 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.718 8.113 2.273 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.874 6.942 -0.279 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.899 5.797 0.063 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.427 4.355 -0.275 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.418 4.276 -1.841 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.907 4.177 0.269 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.466 2.793 -0.079 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.576 1.649 0.419 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.101 1.775 -0.025 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.197 0.499 0.294 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.143 0.190 1.809 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.818 -0.747 -0.413 0.00 0.00 C+0 HETATM 21 C UNK 0 0.096 -1.971 -0.455 0.00 0.00 C+0 HETATM 22 C UNK 0 1.453 -1.665 -1.085 0.00 0.00 C+0 HETATM 23 O UNK 0 2.276 -2.849 -1.009 0.00 0.00 O+0 HETATM 24 C UNK 0 2.120 -3.756 -2.004 0.00 0.00 C+0 HETATM 25 O UNK 0 1.357 -3.682 -2.952 0.00 0.00 O+0 HETATM 26 C UNK 0 3.049 -4.874 -1.742 0.00 0.00 C+0 HETATM 27 C UNK 0 3.111 -5.905 -2.599 0.00 0.00 C+0 HETATM 28 C UNK 0 3.991 -7.068 -2.412 0.00 0.00 C+0 HETATM 29 C UNK 0 3.499 -8.339 -2.746 0.00 0.00 C+0 HETATM 30 C UNK 0 4.307 -9.466 -2.603 0.00 0.00 C+0 HETATM 31 O UNK 0 3.944 -10.760 -2.883 0.00 0.00 O+0 HETATM 32 C UNK 0 2.622 -10.965 -3.368 0.00 0.00 C+0 HETATM 33 C UNK 0 5.619 -9.308 -2.134 0.00 0.00 C+0 HETATM 34 O UNK 0 6.408 -10.426 -1.995 0.00 0.00 O+0 HETATM 35 C UNK 0 6.139 -8.050 -1.812 0.00 0.00 C+0 HETATM 36 O UNK 0 7.436 -8.022 -1.374 0.00 0.00 O+0 HETATM 37 C UNK 0 8.000 -6.757 -1.062 0.00 0.00 C+0 HETATM 38 C UNK 0 5.315 -6.931 -1.960 0.00 0.00 C+0 HETATM 39 C UNK 0 2.193 -0.474 -0.399 0.00 0.00 C+0 HETATM 40 C UNK 0 2.761 -0.875 0.978 0.00 0.00 C+0 HETATM 41 C UNK 0 3.426 -0.138 -1.286 0.00 0.00 C+0 HETATM 42 C UNK 0 1.216 0.759 -0.353 0.00 0.00 C+0 HETATM 43 C UNK 0 1.843 2.062 0.180 0.00 0.00 C+0 HETATM 44 C UNK 0 0.965 3.275 -0.150 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.496 3.184 0.371 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.428 3.354 1.919 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.807 5.350 -0.177 0.00 0.00 C+0 HETATM 48 H UNK 0 -7.857 3.120 -0.485 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.230 3.715 1.149 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.272 4.096 -2.429 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.252 5.578 -2.442 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.029 3.999 -2.521 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.373 5.120 1.285 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.394 7.120 -0.686 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.106 7.249 1.043 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.338 8.639 0.302 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.242 7.810 -1.253 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.489 6.090 2.335 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.150 6.668 2.376 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.686 8.135 3.245 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.450 7.893 0.064 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.960 7.037 -1.368 0.00 0.00 H+0 HETATM 63 H UNK 0 0.044 5.981 -0.468 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.658 5.889 1.123 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.763 3.319 -2.235 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.420 4.459 -2.250 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.054 5.034 -2.305 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.884 4.213 1.362 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.620 2.695 -1.159 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.447 2.661 0.387 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.012 0.718 0.044 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.655 1.604 1.509 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.142 1.768 -1.122 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.060 -0.879 2.019 0.00 0.00 H+0 HETATM 75 H UNK 0 0.707 0.658 2.310 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.048 0.506 2.332 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.750 -1.042 0.082 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.083 -0.489 -1.446 0.00 0.00 H+0 HETATM 79 H UNK 0 0.229 -2.405 0.542 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.404 -2.761 -1.030 0.00 0.00 H+0 HETATM 81 H UNK 0 1.294 -1.398 -2.140 0.00 0.00 H+0 HETATM 82 H UNK 0 3.645 -4.819 -0.840 0.00 0.00 H+0 HETATM 83 H UNK 0 2.471 -5.926 -3.480 0.00 0.00 H+0 HETATM 84 H UNK 0 2.479 -8.424 -3.106 0.00 0.00 H+0 HETATM 85 H UNK 0 1.878 -10.657 -2.626 0.00 0.00 H+0 HETATM 86 H UNK 0 2.493 -12.038 -3.543 0.00 0.00 H+0 HETATM 87 H UNK 0 2.468 -10.451 -4.322 0.00 0.00 H+0 HETATM 88 H UNK 0 5.847 -11.172 -2.278 0.00 0.00 H+0 HETATM 89 H UNK 0 9.032 -6.921 -0.738 0.00 0.00 H+0 HETATM 90 H UNK 0 8.027 -6.108 -1.944 0.00 0.00 H+0 HETATM 91 H UNK 0 7.464 -6.279 -0.236 0.00 0.00 H+0 HETATM 92 H UNK 0 5.691 -5.938 -1.740 0.00 0.00 H+0 HETATM 93 H UNK 0 3.180 -0.013 1.507 0.00 0.00 H+0 HETATM 94 H UNK 0 2.017 -1.340 1.625 0.00 0.00 H+0 HETATM 95 H UNK 0 3.573 -1.605 0.874 0.00 0.00 H+0 HETATM 96 H UNK 0 4.041 -1.025 -1.473 0.00 0.00 H+0 HETATM 97 H UNK 0 4.081 0.600 -0.813 0.00 0.00 H+0 HETATM 98 H UNK 0 3.117 0.258 -2.260 0.00 0.00 H+0 HETATM 99 H UNK 0 1.008 0.965 -1.417 0.00 0.00 H+0 HETATM 100 H UNK 0 2.814 2.243 -0.293 0.00 0.00 H+0 HETATM 101 H UNK 0 2.043 2.009 1.253 0.00 0.00 H+0 HETATM 102 H UNK 0 1.453 4.175 0.244 0.00 0.00 H+0 HETATM 103 H UNK 0 0.980 3.374 -1.239 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.055 4.339 2.210 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.391 3.209 2.413 0.00 0.00 H+0 HETATM 106 H UNK 0 0.268 2.662 2.389 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.788 5.381 -1.273 0.00 0.00 H+0 CONECT 1 2 48 49 CONECT 2 4 1 3 CONECT 3 2 50 51 52 CONECT 4 5 47 2 53 CONECT 5 6 4 54 55 CONECT 6 7 5 56 57 CONECT 7 6 8 10 47 CONECT 8 7 9 58 59 CONECT 9 8 60 CONECT 10 11 7 61 62 CONECT 11 12 10 63 64 CONECT 12 45 14 13 11 CONECT 13 12 65 66 67 CONECT 14 68 15 12 47 CONECT 15 14 16 69 70 CONECT 16 17 15 71 72 CONECT 17 18 45 16 73 CONECT 18 17 19 20 42 CONECT 19 18 74 75 76 CONECT 20 21 18 77 78 CONECT 21 22 20 79 80 CONECT 22 21 23 39 81 CONECT 23 22 24 CONECT 24 23 26 25 CONECT 25 24 CONECT 26 24 27 82 CONECT 27 26 28 83 CONECT 28 38 29 27 CONECT 29 30 28 84 CONECT 30 29 33 31 CONECT 31 30 32 CONECT 32 31 85 86 87 CONECT 33 30 35 34 CONECT 34 33 88 CONECT 35 38 33 36 CONECT 36 35 37 CONECT 37 36 89 90 91 CONECT 38 35 28 92 CONECT 39 40 22 41 42 CONECT 40 39 93 94 95 CONECT 41 39 96 97 98 CONECT 42 43 39 99 18 CONECT 43 42 44 100 101 CONECT 44 43 45 102 103 CONECT 45 44 46 17 12 CONECT 46 45 104 105 106 CONECT 47 4 14 107 7 CONECT 48 1 CONECT 49 1 CONECT 50 3 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 10 CONECT 63 11 CONECT 64 11 CONECT 65 13 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 15 CONECT 70 15 CONECT 71 16 CONECT 72 16 CONECT 73 17 CONECT 74 19 CONECT 75 19 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 21 CONECT 80 21 CONECT 81 22 CONECT 82 26 CONECT 83 27 CONECT 84 29 CONECT 85 32 CONECT 86 32 CONECT 87 32 CONECT 88 34 CONECT 89 37 CONECT 90 37 CONECT 91 37 CONECT 92 38 CONECT 93 40 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 43 CONECT 101 43 CONECT 102 44 CONECT 103 44 CONECT 104 46 CONECT 105 46 CONECT 106 46 CONECT 107 47 MASTER 0 0 0 0 0 0 0 0 107 0 224 0 END SMILES for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H] INCHI for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol)InChI=1S/C41H60O6/c1-25(2)27-14-19-41(24-42)21-20-39(6)28(35(27)41)11-12-32-38(5)17-16-33(37(3,4)31(38)15-18-40(32,39)7)47-34(43)13-10-26-22-29(45-8)36(44)30(23-26)46-9/h10,13,22-23,27-28,31-33,35,42,44H,1,11-12,14-21,24H2,2-9H3/b13-10+/t27-,28+,31-,32+,33-,35+,38-,39+,40+,41+/m0/s1 3D Structure for NP0030618 (3beta-trans-sinapoyloxylup-20(29)-en-28-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C41H60O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 648.9250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 648.43899 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H60O6/c1-25(2)27-14-19-41(24-42)21-20-39(6)28(35(27)41)11-12-32-38(5)17-16-33(37(3,4)31(38)15-18-40(32,39)7)47-34(43)13-10-26-22-29(45-8)36(44)30(23-26)46-9/h10,13,22-23,27-28,31-33,35,42,44H,1,11-12,14-21,24H2,2-9H3/b13-10+/t27-,28+,31-,32+,33-,35+,38-,39+,40+,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FUWIZRPADCCJBJ-XTAFKLMRSA-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 |
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Substituents |
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Molecular Framework | Aromatic 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 552575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 636875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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