Showing NP-Card for 3-O-myristoylbetulin (NP0036793)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:52:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-O-myristoylbetulin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3Beta-(Tetradecanoyloxy)lupa-20(29)-ene-28-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-O-myristoylbetulin is found in Sinocalamus aff inis. It was first documented in 2012 (Xiong, L., et al.). Based on a literature review very few articles have been published on 3beta-(Tetradecanoyloxy)lupa-20(29)-ene-28-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036793 (3-O-myristoylbetulin)Mrv1652306202121523D 123127 0 0 0 0 999 V2000 3.7728 3.7002 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 2.8752 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 3.4286 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.3662 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8489 1.0229 -2.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3754 -0.1045 -3.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1279 -0.6950 -2.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5561 -1.7861 -1.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -1.3512 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -1.3260 -3.6332 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7862 -1.6606 -2.9403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1342 -0.4721 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5987 0.5044 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.2607 -1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6239 1.4525 -0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4208 1.0610 0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6736 0.2949 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 0.0584 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7893 -0.7606 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 1.4402 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0412 1.3829 1.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0072 0.7219 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3048 0.6163 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 1.7282 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 2.7921 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 1.4760 1.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1803 1.2017 3.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0711 -0.2947 3.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8476 -0.5326 5.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9385 -2.0074 5.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9699 -2.9602 4.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4972 -2.6240 4.9545 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5820 -3.6605 4.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1072 -3.3015 4.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2006 -4.2421 3.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7267 -3.8672 3.8532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1709 -4.7553 2.9922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6324 -4.3555 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -0.6976 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7544 -1.7446 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.1233 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.6045 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4966 -1.9117 -1.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2048 -1.6573 -1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0739 -0.9657 -1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4602 -2.0236 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.6008 -2.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7639 4.7700 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 3.3501 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 3.1898 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.5174 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 2.9980 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 0.9328 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 0.7007 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.8788 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.3275 -4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.8446 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -2.1599 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.6432 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -2.1084 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.6527 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.2411 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.5183 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0239 -3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 1.3952 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.0117 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.8677 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.4294 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 2.2443 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 1.8886 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.4738 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.9856 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.9887 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.4701 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -1.8308 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.6212 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.1272 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.8964 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.8814 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 2.4071 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.3564 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.6746 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 2.3876 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.7277 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0424 1.6042 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -0.8000 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7344 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 0.0197 5.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.1194 5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 -2.0785 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9614 -2.3594 5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 -2.9759 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -3.9761 5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.5857 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -1.6335 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -3.7250 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -4.6512 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.3487 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -2.2693 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -4.1993 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -5.2755 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.8179 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -3.9609 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -4.6841 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -5.8031 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -5.0034 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4443 4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -3.3217 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -1.9274 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -2.7106 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -1.4309 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -2.1655 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 -1.0381 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.4937 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 0.0901 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.3470 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.6737 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.6124 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.0475 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.4691 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.6190 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.8785 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.2048 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 39 41 1 6 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 14 12 1 0 0 0 0 42115 1 6 0 0 0 21 22 1 0 0 0 0 18 19 1 1 0 0 0 21 20 1 0 0 0 0 23 24 1 0 0 0 0 22 39 1 0 0 0 0 24 26 1 0 0 0 0 18 17 1 0 0 0 0 24 25 2 0 0 0 0 14 47 1 0 0 0 0 17 73 1 6 0 0 0 12 11 1 0 0 0 0 45 46 1 1 0 0 0 11 10 1 0 0 0 0 14 68 1 1 0 0 0 10 7 1 0 0 0 0 4 2 1 0 0 0 0 47 7 1 0 0 0 0 2 1 2 3 0 0 0 42 43 1 0 0 0 0 2 3 1 0 0 0 0 43 44 1 0 0 0 0 26 27 1 0 0 0 0 44 45 1 0 0 0 0 17 45 1 0 0 0 0 35 36 1 0 0 0 0 39 42 1 0 0 0 0 36 37 1 0 0 0 0 7 6 1 0 0 0 0 37 38 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 20 1 0 0 0 0 22 23 1 0 0 0 0 18 42 1 0 0 0 0 39 40 1 0 0 0 0 35 34 1 0 0 0 0 7 8 1 1 0 0 0 34 33 1 0 0 0 0 17 16 1 0 0 0 0 33 32 1 0 0 0 0 47123 1 6 0 0 0 32 31 1 0 0 0 0 45 12 1 0 0 0 0 31 30 1 0 0 0 0 12 13 1 6 0 0 0 30 29 1 0 0 0 0 14 15 1 0 0 0 0 29 28 1 0 0 0 0 28 27 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 43116 1 0 0 0 0 43117 1 0 0 0 0 44118 1 0 0 0 0 44119 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 40109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 8 58 1 0 0 0 0 8 59 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 41112 1 0 0 0 0 41113 1 0 0 0 0 41114 1 0 0 0 0 9 60 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 26 82 1 0 0 0 0 26 83 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 46122 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 27 84 1 0 0 0 0 27 85 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 34 98 1 0 0 0 0 34 99 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 M END 3D MOL for NP0036793 (3-O-myristoylbetulin)RDKit 3D 123127 0 0 0 0 0 0 0 0999 V2000 3.7728 3.7002 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 2.8752 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 3.4286 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.3662 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8489 1.0229 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -0.1045 -3.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 -0.6950 -2.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5561 -1.7861 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -1.3512 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -1.3260 -3.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.6606 -2.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -0.4721 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5987 0.5044 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.2607 -1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6239 1.4525 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 1.0610 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.2949 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 0.0584 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7893 -0.7606 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 1.4402 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 1.3829 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 0.7219 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3048 0.6163 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 1.7282 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 2.7921 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 1.4760 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 1.2017 3.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0711 -0.2947 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 -0.5326 5.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -2.0074 5.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -2.9602 4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 -2.6240 4.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 -3.6605 4.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -3.3015 4.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -4.2421 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -3.8672 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -4.7553 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -4.3555 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -0.6976 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7544 -1.7446 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.1233 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.6045 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4966 -1.9117 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -1.6573 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -0.9657 -1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4602 -2.0236 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.6008 -2.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7639 4.7700 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 3.3501 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 3.1898 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.5174 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 2.9980 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 0.9328 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 0.7007 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.8788 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.3275 -4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.8446 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -2.1599 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.6432 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -2.1084 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.6527 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.2411 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.5183 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0239 -3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 1.3952 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.0117 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.8677 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.4294 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 2.2443 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 1.8886 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.4738 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.9856 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.9887 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.4701 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -1.8308 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.6212 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.1272 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.8964 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.8814 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 2.4071 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.3564 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.6746 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 2.3876 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.7277 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0424 1.6042 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -0.8000 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7344 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 0.0197 5.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.1194 5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 -2.0785 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9614 -2.3594 5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 -2.9759 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -3.9761 5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.5857 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -1.6335 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -3.7250 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -4.6512 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.3487 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -2.2693 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -4.1993 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -5.2755 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.8179 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -3.9609 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -4.6841 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -5.8031 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -5.0034 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4443 4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -3.3217 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -1.9274 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -2.7106 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -1.4309 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -2.1655 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 -1.0381 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.4937 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 0.0901 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.3470 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.6737 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.6124 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.0475 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.4691 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.6190 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.8785 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.2048 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 39 41 1 6 15 16 1 0 8 9 1 0 14 12 1 0 42115 1 6 21 22 1 0 18 19 1 1 21 20 1 0 23 24 1 0 22 39 1 0 24 26 1 0 18 17 1 0 24 25 2 0 14 47 1 0 17 73 1 6 12 11 1 0 45 46 1 1 11 10 1 0 14 68 1 1 10 7 1 0 4 2 1 0 47 7 1 0 2 1 2 3 42 43 1 0 2 3 1 0 43 44 1 0 26 27 1 0 44 45 1 0 17 45 1 0 35 36 1 0 39 42 1 0 36 37 1 0 7 6 1 0 37 38 1 0 6 5 1 0 5 4 1 0 4 47 1 0 18 20 1 0 22 23 1 0 18 42 1 0 39 40 1 0 35 34 1 0 7 8 1 1 34 33 1 0 17 16 1 0 33 32 1 0 47123 1 6 32 31 1 0 45 12 1 0 31 30 1 0 12 13 1 6 30 29 1 0 14 15 1 0 29 28 1 0 28 27 1 0 21 79 1 0 21 80 1 0 22 81 1 6 20 77 1 0 20 78 1 0 43116 1 0 43117 1 0 44118 1 0 44119 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 40109 1 0 40110 1 0 40111 1 0 8 58 1 0 8 59 1 0 13 65 1 0 13 66 1 0 13 67 1 0 41112 1 0 41113 1 0 41114 1 0 9 60 1 0 19 74 1 0 19 75 1 0 19 76 1 0 26 82 1 0 26 83 1 0 46120 1 0 46121 1 0 46122 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 27 84 1 0 27 85 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 34 98 1 0 34 99 1 0 33 96 1 0 33 97 1 0 32 94 1 0 32 95 1 0 31 92 1 0 31 93 1 0 30 90 1 0 30 91 1 0 29 88 1 0 29 89 1 0 28 86 1 0 28 87 1 0 M END 3D SDF for NP0036793 (3-O-myristoylbetulin)Mrv1652306202121523D 123127 0 0 0 0 999 V2000 3.7728 3.7002 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 2.8752 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 3.4286 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.3662 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8489 1.0229 -2.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3754 -0.1045 -3.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1279 -0.6950 -2.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5561 -1.7861 -1.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -1.3512 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -1.3260 -3.6332 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7862 -1.6606 -2.9403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1342 -0.4721 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5987 0.5044 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.2607 -1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6239 1.4525 -0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4208 1.0610 0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6736 0.2949 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 0.0584 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7893 -0.7606 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 1.4402 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0412 1.3829 1.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0072 0.7219 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3048 0.6163 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 1.7282 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 2.7921 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 1.4760 1.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1803 1.2017 3.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0711 -0.2947 3.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8476 -0.5326 5.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9385 -2.0074 5.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9699 -2.9602 4.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4972 -2.6240 4.9545 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5820 -3.6605 4.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1072 -3.3015 4.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2006 -4.2421 3.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7267 -3.8672 3.8532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1709 -4.7553 2.9922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6324 -4.3555 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -0.6976 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7544 -1.7446 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.1233 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.6045 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4966 -1.9117 -1.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2048 -1.6573 -1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0739 -0.9657 -1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4602 -2.0236 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.6008 -2.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7639 4.7700 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 3.3501 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 3.1898 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.5174 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 2.9980 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 0.9328 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 0.7007 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.8788 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.3275 -4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.8446 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -2.1599 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.6432 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -2.1084 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.6527 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.2411 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.5183 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0239 -3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 1.3952 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.0117 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.8677 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.4294 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 2.2443 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 1.8886 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.4738 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.9856 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.9887 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.4701 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -1.8308 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.6212 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.1272 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.8964 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.8814 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 2.4071 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.3564 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.6746 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 2.3876 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.7277 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0424 1.6042 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -0.8000 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7344 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 0.0197 5.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.1194 5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 -2.0785 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9614 -2.3594 5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 -2.9759 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -3.9761 5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.5857 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -1.6335 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -3.7250 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -4.6512 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.3487 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -2.2693 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -4.1993 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -5.2755 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.8179 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -3.9609 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -4.6841 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -5.8031 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -5.0034 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4443 4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -3.3217 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -1.9274 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -2.7106 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -1.4309 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -2.1655 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 -1.0381 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.4937 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 0.0901 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.3470 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.6737 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.6124 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.0475 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.4691 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.6190 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.8785 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.2048 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 39 41 1 6 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 14 12 1 0 0 0 0 42115 1 6 0 0 0 21 22 1 0 0 0 0 18 19 1 1 0 0 0 21 20 1 0 0 0 0 23 24 1 0 0 0 0 22 39 1 0 0 0 0 24 26 1 0 0 0 0 18 17 1 0 0 0 0 24 25 2 0 0 0 0 14 47 1 0 0 0 0 17 73 1 6 0 0 0 12 11 1 0 0 0 0 45 46 1 1 0 0 0 11 10 1 0 0 0 0 14 68 1 1 0 0 0 10 7 1 0 0 0 0 4 2 1 0 0 0 0 47 7 1 0 0 0 0 2 1 2 3 0 0 0 42 43 1 0 0 0 0 2 3 1 0 0 0 0 43 44 1 0 0 0 0 26 27 1 0 0 0 0 44 45 1 0 0 0 0 17 45 1 0 0 0 0 35 36 1 0 0 0 0 39 42 1 0 0 0 0 36 37 1 0 0 0 0 7 6 1 0 0 0 0 37 38 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 20 1 0 0 0 0 22 23 1 0 0 0 0 18 42 1 0 0 0 0 39 40 1 0 0 0 0 35 34 1 0 0 0 0 7 8 1 1 0 0 0 34 33 1 0 0 0 0 17 16 1 0 0 0 0 33 32 1 0 0 0 0 47123 1 6 0 0 0 32 31 1 0 0 0 0 45 12 1 0 0 0 0 31 30 1 0 0 0 0 12 13 1 6 0 0 0 30 29 1 0 0 0 0 14 15 1 0 0 0 0 29 28 1 0 0 0 0 28 27 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 43116 1 0 0 0 0 43117 1 0 0 0 0 44118 1 0 0 0 0 44119 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 40109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 8 58 1 0 0 0 0 8 59 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 41112 1 0 0 0 0 41113 1 0 0 0 0 41114 1 0 0 0 0 9 60 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 26 82 1 0 0 0 0 26 83 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 46122 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 27 84 1 0 0 0 0 27 85 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 34 98 1 0 0 0 0 34 99 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 M END > <DATABASE_ID> NP0036793 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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/C44H76O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-38(46)47-37-25-26-41(6)35(40(37,4)5)24-27-43(8)36(41)22-21-34-39-33(32(2)3)23-28-44(39,31-45)30-29-42(34,43)7/h33-37,39,45H,2,9-31H2,1,3-8H3/t33-,34+,35-,36+,37-,39+,41-,42+,43+,44+/m0/s1 > <INCHI_KEY> WAMROZROEJELDA-MZJNKTBQSA-N > <FORMULA> C44H76O3 > <MOLECULAR_WEIGHT> 653.089 > <EXACT_MASS> 652.579446307 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 123 > <JCHEM_AVERAGE_POLARIZABILITY> 82.29185448898117 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <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 tetradecanoate > <ALOGPS_LOGP> 9.28 > <JCHEM_LOGP> 12.199191896666667 > <ALOGPS_LOGS> -7.68 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.849606698531858 > <JCHEM_PKA_STRONGEST_BASIC> -1.114981517128859 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 197.07240000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.37e-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 tetradecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036793 (3-O-myristoylbetulin)RDKit 3D 123127 0 0 0 0 0 0 0 0999 V2000 3.7728 3.7002 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 2.8752 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 3.4286 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.3662 -1.4518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8489 1.0229 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -0.1045 -3.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 -0.6950 -2.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5561 -1.7861 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -1.3512 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -1.3260 -3.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.6606 -2.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -0.4721 -2.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5987 0.5044 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.2607 -1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6239 1.4525 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 1.0610 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.2949 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 0.0584 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7893 -0.7606 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 1.4402 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 1.3829 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 0.7219 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3048 0.6163 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 1.7282 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 2.7921 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 1.4760 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 1.2017 3.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0711 -0.2947 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 -0.5326 5.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -2.0074 5.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -2.9602 4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 -2.6240 4.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 -3.6605 4.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -3.3015 4.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -4.2421 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -3.8672 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -4.7553 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -4.3555 3.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -0.6976 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7544 -1.7446 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.1233 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.6045 -0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4966 -1.9117 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -1.6573 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -0.9657 -1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4602 -2.0236 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.6008 -2.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7639 4.7700 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 3.3501 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 3.1898 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.5174 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 2.9980 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 0.9328 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 0.7007 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.8788 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.3275 -4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.8446 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -2.1599 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.6432 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -2.1084 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.6527 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.2411 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -2.5183 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.0239 -3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 1.3952 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.0117 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.8677 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.4294 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 2.2443 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 1.8886 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.4738 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.9856 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.9887 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.4701 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -1.8308 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.6212 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.1272 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.8964 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.8814 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 2.4071 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.3564 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.6746 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 2.3876 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.7277 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0424 1.6042 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -0.8000 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.7344 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 0.0197 5.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.1194 5.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 -2.0785 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9614 -2.3594 5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 -2.9759 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -3.9761 5.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -2.5857 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -1.6335 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -3.7250 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -4.6512 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.3487 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -2.2693 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -4.1993 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -5.2755 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.8179 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -3.9609 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -4.6841 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -5.8031 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -5.0034 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.4443 4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -3.3217 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -1.9274 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -2.7106 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -1.4309 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -2.1655 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 -1.0381 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.4937 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 0.0901 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.3470 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.6737 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.6124 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.0475 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.4691 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.6190 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.8785 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.2048 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 39 41 1 6 15 16 1 0 8 9 1 0 14 12 1 0 42115 1 6 21 22 1 0 18 19 1 1 21 20 1 0 23 24 1 0 22 39 1 0 24 26 1 0 18 17 1 0 24 25 2 0 14 47 1 0 17 73 1 6 12 11 1 0 45 46 1 1 11 10 1 0 14 68 1 1 10 7 1 0 4 2 1 0 47 7 1 0 2 1 2 3 42 43 1 0 2 3 1 0 43 44 1 0 26 27 1 0 44 45 1 0 17 45 1 0 35 36 1 0 39 42 1 0 36 37 1 0 7 6 1 0 37 38 1 0 6 5 1 0 5 4 1 0 4 47 1 0 18 20 1 0 22 23 1 0 18 42 1 0 39 40 1 0 35 34 1 0 7 8 1 1 34 33 1 0 17 16 1 0 33 32 1 0 47123 1 6 32 31 1 0 45 12 1 0 31 30 1 0 12 13 1 6 30 29 1 0 14 15 1 0 29 28 1 0 28 27 1 0 21 79 1 0 21 80 1 0 22 81 1 6 20 77 1 0 20 78 1 0 43116 1 0 43117 1 0 44118 1 0 44119 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 40109 1 0 40110 1 0 40111 1 0 8 58 1 0 8 59 1 0 13 65 1 0 13 66 1 0 13 67 1 0 41112 1 0 41113 1 0 41114 1 0 9 60 1 0 19 74 1 0 19 75 1 0 19 76 1 0 26 82 1 0 26 83 1 0 46120 1 0 46121 1 0 46122 1 0 1 48 1 0 1 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 27 84 1 0 27 85 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 34 98 1 0 34 99 1 0 33 96 1 0 33 97 1 0 32 94 1 0 32 95 1 0 31 92 1 0 31 93 1 0 30 90 1 0 30 91 1 0 29 88 1 0 29 89 1 0 28 86 1 0 28 87 1 0 M END PDB for NP0036793 (3-O-myristoylbetulin)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.773 3.700 -1.956 0.00 0.00 C+0 HETATM 2 C UNK 0 4.573 2.875 -1.259 0.00 0.00 C+0 HETATM 3 C UNK 0 5.491 3.429 -0.198 0.00 0.00 C+0 HETATM 4 C UNK 0 4.663 1.366 -1.452 0.00 0.00 C+0 HETATM 5 C UNK 0 5.849 1.023 -2.392 0.00 0.00 C+0 HETATM 6 C UNK 0 5.375 -0.105 -3.325 0.00 0.00 C+0 HETATM 7 C UNK 0 4.128 -0.695 -2.651 0.00 0.00 C+0 HETATM 8 C UNK 0 4.556 -1.786 -1.621 0.00 0.00 C+0 HETATM 9 O UNK 0 5.541 -1.351 -0.697 0.00 0.00 O+0 HETATM 10 C UNK 0 3.124 -1.326 -3.633 0.00 0.00 C+0 HETATM 11 C UNK 0 1.786 -1.661 -2.940 0.00 0.00 C+0 HETATM 12 C UNK 0 1.134 -0.472 -2.143 0.00 0.00 C+0 HETATM 13 C UNK 0 0.599 0.504 -3.248 0.00 0.00 C+0 HETATM 14 C UNK 0 2.225 0.261 -1.256 0.00 0.00 C+0 HETATM 15 C UNK 0 1.624 1.452 -0.502 0.00 0.00 C+0 HETATM 16 C UNK 0 0.421 1.061 0.361 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.674 0.295 -0.418 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.026 0.058 0.394 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.789 -0.761 1.684 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.610 1.440 0.821 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.041 1.383 1.352 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.007 0.722 0.369 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.305 0.616 0.996 0.00 0.00 O+0 HETATM 24 C UNK 0 -7.085 1.728 0.987 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.797 2.792 0.456 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.384 1.476 1.713 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.180 1.202 3.203 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.071 -0.295 3.519 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.848 -0.533 5.014 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.939 -2.007 5.420 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.970 -2.960 4.714 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.497 -2.624 4.955 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.582 -3.660 4.298 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.107 -3.301 4.486 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.201 -4.242 3.690 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.727 -3.867 3.853 0.00 0.00 C+0 HETATM 37 C UNK 0 0.171 -4.755 2.992 0.00 0.00 C+0 HETATM 38 C UNK 0 1.632 -4.356 3.116 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.543 -0.698 -0.087 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.754 -1.745 1.024 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.475 -1.123 -1.256 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.057 -0.605 -0.597 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.497 -1.912 -1.194 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.205 -1.657 -1.978 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.074 -0.966 -1.168 0.00 0.00 C+0 HETATM 46 C UNK 0 0.460 -2.024 -0.154 0.00 0.00 C+0 HETATM 47 C UNK 0 3.482 0.601 -2.088 0.00 0.00 C+0 HETATM 48 H UNK 0 3.764 4.770 -1.767 0.00 0.00 H+0 HETATM 49 H UNK 0 3.110 3.350 -2.738 0.00 0.00 H+0 HETATM 50 H UNK 0 6.534 3.190 -0.433 0.00 0.00 H+0 HETATM 51 H UNK 0 5.413 4.517 -0.109 0.00 0.00 H+0 HETATM 52 H UNK 0 5.246 2.998 0.778 0.00 0.00 H+0 HETATM 53 H UNK 0 4.840 0.933 -0.460 0.00 0.00 H+0 HETATM 54 H UNK 0 6.714 0.701 -1.801 0.00 0.00 H+0 HETATM 55 H UNK 0 6.180 1.879 -2.992 0.00 0.00 H+0 HETATM 56 H UNK 0 5.119 0.328 -4.301 0.00 0.00 H+0 HETATM 57 H UNK 0 6.163 -0.845 -3.499 0.00 0.00 H+0 HETATM 58 H UNK 0 3.711 -2.160 -1.037 0.00 0.00 H+0 HETATM 59 H UNK 0 4.979 -2.643 -2.159 0.00 0.00 H+0 HETATM 60 H UNK 0 5.753 -2.108 -0.125 0.00 0.00 H+0 HETATM 61 H UNK 0 2.940 -0.653 -4.479 0.00 0.00 H+0 HETATM 62 H UNK 0 3.543 -2.241 -4.070 0.00 0.00 H+0 HETATM 63 H UNK 0 1.968 -2.518 -2.292 0.00 0.00 H+0 HETATM 64 H UNK 0 1.088 -2.024 -3.705 0.00 0.00 H+0 HETATM 65 H UNK 0 0.113 1.395 -2.848 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.116 0.012 -3.914 0.00 0.00 H+0 HETATM 67 H UNK 0 1.391 0.868 -3.908 0.00 0.00 H+0 HETATM 68 H UNK 0 2.561 -0.429 -0.476 0.00 0.00 H+0 HETATM 69 H UNK 0 1.328 2.244 -1.198 0.00 0.00 H+0 HETATM 70 H UNK 0 2.375 1.889 0.165 0.00 0.00 H+0 HETATM 71 H UNK 0 0.784 0.474 1.209 0.00 0.00 H+0 HETATM 72 H UNK 0 0.015 1.986 0.783 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.988 0.989 -1.208 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.458 -0.470 2.497 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.942 -1.831 1.540 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.785 -0.621 2.090 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.593 2.127 -0.036 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.985 1.896 1.597 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.089 0.881 2.324 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.375 2.407 1.560 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.087 1.356 -0.526 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.933 0.675 1.208 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.984 2.388 1.603 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.292 1.728 3.574 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.042 1.604 3.750 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.991 -0.800 3.199 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.245 -0.734 2.952 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.605 0.020 5.585 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.877 -0.119 5.313 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.781 -2.079 6.504 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.961 -2.359 5.236 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.178 -2.976 3.638 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.168 -3.976 5.079 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.296 -2.586 6.032 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.269 -1.634 4.545 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.814 -3.725 3.229 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.775 -4.651 4.727 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.850 -3.349 5.551 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.936 -2.269 4.160 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.474 -4.199 2.629 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.357 -5.276 4.022 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.579 -2.818 3.572 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.438 -3.961 4.907 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.132 -4.684 1.941 0.00 0.00 H+0 HETATM 105 H UNK 0 0.056 -5.803 3.293 0.00 0.00 H+0 HETATM 106 H UNK 0 2.256 -5.003 2.492 0.00 0.00 H+0 HETATM 107 H UNK 0 1.978 -4.444 4.151 0.00 0.00 H+0 HETATM 108 H UNK 0 1.785 -3.322 2.789 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.821 -1.927 1.200 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.313 -2.711 0.761 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.339 -1.431 1.982 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.315 -2.166 -1.550 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.532 -1.038 -0.978 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.318 -0.494 -2.139 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.116 0.090 -1.452 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.210 -2.347 -1.901 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.338 -2.674 -0.427 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.850 -2.612 -2.385 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.488 -1.048 -2.841 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.330 -2.469 0.446 0.00 0.00 H+0 HETATM 121 H UNK 0 1.191 -1.619 0.548 0.00 0.00 H+0 HETATM 122 H UNK 0 0.923 -2.878 -0.652 0.00 0.00 H+0 HETATM 123 H UNK 0 3.160 1.205 -2.944 0.00 0.00 H+0 CONECT 1 2 48 49 CONECT 2 4 1 3 CONECT 3 2 50 51 52 CONECT 4 2 5 47 53 CONECT 5 6 4 54 55 CONECT 6 7 5 56 57 CONECT 7 10 47 6 8 CONECT 8 9 7 58 59 CONECT 9 8 60 CONECT 10 11 7 61 62 CONECT 11 12 10 63 64 CONECT 12 14 11 45 13 CONECT 13 12 65 66 67 CONECT 14 12 47 68 15 CONECT 15 16 14 69 70 CONECT 16 15 17 71 72 CONECT 17 18 73 45 16 CONECT 18 19 17 20 42 CONECT 19 18 74 75 76 CONECT 20 21 18 77 78 CONECT 21 22 20 79 80 CONECT 22 21 39 23 81 CONECT 23 24 22 CONECT 24 23 26 25 CONECT 25 24 CONECT 26 24 27 82 83 CONECT 27 26 28 84 85 CONECT 28 29 27 86 87 CONECT 29 30 28 88 89 CONECT 30 31 29 90 91 CONECT 31 32 30 92 93 CONECT 32 33 31 94 95 CONECT 33 34 32 96 97 CONECT 34 35 33 98 99 CONECT 35 36 34 100 101 CONECT 36 35 37 102 103 CONECT 37 36 38 104 105 CONECT 38 37 106 107 108 CONECT 39 41 22 42 40 CONECT 40 39 109 110 111 CONECT 41 39 112 113 114 CONECT 42 115 43 39 18 CONECT 43 42 44 116 117 CONECT 44 43 45 118 119 CONECT 45 46 44 17 12 CONECT 46 45 120 121 122 CONECT 47 14 7 4 123 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 26 CONECT 84 27 CONECT 85 27 CONECT 86 28 CONECT 87 28 CONECT 88 29 CONECT 89 29 CONECT 90 30 CONECT 91 30 CONECT 92 31 CONECT 93 31 CONECT 94 32 CONECT 95 32 CONECT 96 33 CONECT 97 33 CONECT 98 34 CONECT 99 34 CONECT 100 35 CONECT 101 35 CONECT 102 36 CONECT 103 36 CONECT 104 37 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 38 CONECT 109 40 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 46 CONECT 121 46 CONECT 122 46 CONECT 123 47 MASTER 0 0 0 0 0 0 0 0 123 0 254 0 END SMILES for NP0036793 (3-O-myristoylbetulin)[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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 NP0036793 (3-O-myristoylbetulin)InChI=1S/C44H76O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-38(46)47-37-25-26-41(6)35(40(37,4)5)24-27-43(8)36(41)22-21-34-39-33(32(2)3)23-28-44(39,31-45)30-29-42(34,43)7/h33-37,39,45H,2,9-31H2,1,3-8H3/t33-,34+,35-,36+,37-,39+,41-,42+,43+,44+/m0/s1 3D Structure for NP0036793 (3-O-myristoylbetulin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H76O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 653.0890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 652.57945 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 tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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/C44H76O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-38(46)47-37-25-26-41(6)35(40(37,4)5)24-27-43(8)36(41)22-21-34-39-33(32(2)3)23-28-44(39,31-45)30-29-42(34,43)7/h33-37,39,45H,2,9-31H2,1,3-8H3/t33-,34+,35-,36+,37-,39+,41-,42+,43+,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WAMROZROEJELDA-MZJNKTBQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 60155849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|