Showing NP-Card for Fomitoside I (NP0005672)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:51:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:52:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fomitoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fomitoside I is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005672 (Fomitoside I)Mrv1652307012118043D 102106 0 0 0 0 999 V2000 -2.1826 5.2852 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.9131 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 3.3437 -3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 3.2523 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 1.8555 -1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4410 1.9667 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2178 0.7168 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2182 -0.3346 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -1.4741 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.0614 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -0.9892 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5269 -0.5746 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8982 -0.1601 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 -1.8228 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3595 -1.4126 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.3409 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5603 -3.7299 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2148 -4.2768 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -2.4909 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -1.3620 1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6540 -1.6302 2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.3638 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8918 -0.9730 2.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5706 -1.1445 2.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2917 -0.0647 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4754 1.1530 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -0.4798 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.2888 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 1.4792 -0.2802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8977 1.3636 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3363 0.2143 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 -1.0127 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.1002 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1326 -1.3128 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.9723 -1.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4029 0.5846 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2913 0.3403 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6293 1.5599 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -0.5805 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4407 -0.1818 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -1.9857 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.4965 0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7482 -1.7604 1.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2886 -1.6292 1.7794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7030 5.2494 -4.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 5.7593 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.9018 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 3.9807 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 3.3218 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 2.3225 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 3.6871 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.5446 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.2752 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.4196 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 2.7992 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 1.0697 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.9292 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2801 0.1718 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -0.7050 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 -2.6152 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -2.0863 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9198 -1.7214 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6918 -4.4256 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -3.7771 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1854 -4.0175 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 -0.5266 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -0.9536 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 1.0986 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.7983 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.8418 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.1625 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -1.0654 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.0967 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.2875 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.9863 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.7384 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.3457 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.3549 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.1697 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.7807 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.2712 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -1.8539 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.1135 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.6099 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.9234 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 1.9455 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 0.9631 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.2469 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 1.4794 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -0.0928 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 2.0091 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.7781 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.9006 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -0.3649 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -2.5934 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -1.8987 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.5382 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 0.3074 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -2.6636 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.9201 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -2.5605 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -1.6218 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 28 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 20 11 1 0 0 0 0 31 22 1 0 0 0 0 42 33 1 0 0 0 0 31 25 1 0 0 0 0 44 27 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 1 0 0 0 11 57 1 6 0 0 0 12 58 1 1 0 0 0 13 59 1 0 0 0 0 14 60 1 6 0 0 0 15 61 1 0 0 0 0 16 62 1 1 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 1 0 0 0 21 67 1 0 0 0 0 22 68 1 1 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 1 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 M END 3D MOL for NP0005672 (Fomitoside I)RDKit 3D 102106 0 0 0 0 0 0 0 0999 V2000 -2.1826 5.2852 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.9131 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 3.3437 -3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 3.2523 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 1.8555 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.9667 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 0.7168 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2182 -0.3346 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -1.4741 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.0614 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -0.9892 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5269 -0.5746 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8982 -0.1601 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 -1.8228 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3595 -1.4126 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.3409 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5603 -3.7299 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2148 -4.2768 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -2.4909 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -1.3620 1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6540 -1.6302 2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.3638 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8918 -0.9730 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -1.1445 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.0647 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4754 1.1530 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -0.4798 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.2888 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 1.4792 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.3636 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.2143 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 -1.0127 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.1002 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1326 -1.3128 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.9723 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 0.5846 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 0.3403 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6293 1.5599 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -0.5805 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4407 -0.1818 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -1.9857 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.4965 0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7482 -1.7604 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -1.6292 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 5.2494 -4.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 5.7593 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.9018 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 3.9807 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 3.3218 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 2.3225 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 3.6871 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.5446 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.2752 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.4196 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 2.7992 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 1.0697 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.9292 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2801 0.1718 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -0.7050 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 -2.6152 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -2.0863 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9198 -1.7214 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6918 -4.4256 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -3.7771 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1854 -4.0175 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 -0.5266 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -0.9536 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 1.0986 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.7983 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.8418 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.1625 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -1.0654 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.0967 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.2875 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.9863 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.7384 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.3457 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.3549 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.1697 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.7807 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.2712 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -1.8539 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.1135 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.6099 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.9234 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 1.9455 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 0.9631 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.2469 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 1.4794 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -0.0928 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 2.0091 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.7781 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.9006 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -0.3649 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -2.5934 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -1.8987 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.5382 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 0.3074 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -2.6636 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.9201 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -2.5605 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -1.6218 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 7 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 28 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 1 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 20 11 1 0 31 22 1 0 42 33 1 0 31 25 1 0 44 27 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 1 11 57 1 6 12 58 1 1 13 59 1 0 14 60 1 6 15 61 1 0 16 62 1 1 17 63 1 0 17 64 1 0 18 65 1 0 20 66 1 1 21 67 1 0 22 68 1 1 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 26 73 1 0 26 74 1 0 26 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 32 80 1 0 32 81 1 0 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 6 38 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 1 43 99 1 0 43100 1 0 44101 1 0 44102 1 0 M END 3D SDF for NP0005672 (Fomitoside I)Mrv1652307012118043D 102106 0 0 0 0 999 V2000 -2.1826 5.2852 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.9131 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 3.3437 -3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 3.2523 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 1.8555 -1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4410 1.9667 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2178 0.7168 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2182 -0.3346 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -1.4741 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.0614 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -0.9892 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5269 -0.5746 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8982 -0.1601 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 -1.8228 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3595 -1.4126 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.3409 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5603 -3.7299 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2148 -4.2768 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -2.4909 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -1.3620 1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6540 -1.6302 2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.3638 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8918 -0.9730 2.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5706 -1.1445 2.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2917 -0.0647 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4754 1.1530 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -0.4798 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.2888 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 1.4792 -0.2802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8977 1.3636 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3363 0.2143 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 -1.0127 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.1002 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1326 -1.3128 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.9723 -1.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4029 0.5846 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2913 0.3403 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6293 1.5599 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -0.5805 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4407 -0.1818 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -1.9857 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.4965 0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7482 -1.7604 1.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2886 -1.6292 1.7794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7030 5.2494 -4.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 5.7593 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.9018 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 3.9807 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 3.3218 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 2.3225 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 3.6871 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.5446 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.2752 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.4196 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 2.7992 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 1.0697 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.9292 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2801 0.1718 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -0.7050 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 -2.6152 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -2.0863 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9198 -1.7214 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6918 -4.4256 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -3.7771 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1854 -4.0175 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 -0.5266 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -0.9536 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 1.0986 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.7983 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.8418 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.1625 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -1.0654 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.0967 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.2875 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.9863 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.7384 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.3457 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.3549 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.1697 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.7807 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.2712 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -1.8539 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.1135 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.6099 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.9234 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 1.9455 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 0.9631 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.2469 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 1.4794 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -0.0928 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 2.0091 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.7781 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.9006 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -0.3649 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -2.5934 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -1.8987 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.5382 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 0.3074 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -2.6636 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.9201 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -2.5605 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -1.6218 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 28 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 20 11 1 0 0 0 0 31 22 1 0 0 0 0 42 33 1 0 0 0 0 31 25 1 0 0 0 0 44 27 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 1 0 0 0 11 57 1 6 0 0 0 12 58 1 1 0 0 0 13 59 1 0 0 0 0 14 60 1 6 0 0 0 15 61 1 0 0 0 0 16 62 1 1 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 1 0 0 0 21 67 1 0 0 0 0 22 68 1 1 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 1 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 M END > <DATABASE_ID> NP0005672 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3/t21-,22-,25-,26+,27-,28-,29+,30-,32-,34-,35-,36+/m1/s1 > <INCHI_KEY> JIESWXRJWVOIGO-NLXUJKFSSA-N > <FORMULA> C36H58O8 > <MOLECULAR_WEIGHT> 618.852 > <EXACT_MASS> 618.413168828 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 71.17101001788177 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate > <ALOGPS_LOGP> 4.76 > <JCHEM_LOGP> 4.374329844666667 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.775650797940646 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.302265550486059 > <JCHEM_PKA_STRONGEST_BASIC> -0.8068604631058246 > <JCHEM_POLAR_SURFACE_AREA> 136.68 > <JCHEM_REFRACTIVITY> 168.6672 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005672 (Fomitoside I)RDKit 3D 102106 0 0 0 0 0 0 0 0999 V2000 -2.1826 5.2852 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.9131 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 3.3437 -3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 3.2523 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 1.8555 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.9667 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 0.7168 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2182 -0.3346 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -1.4741 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.0614 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -0.9892 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5269 -0.5746 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8982 -0.1601 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 -1.8228 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3595 -1.4126 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.3409 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5603 -3.7299 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2148 -4.2768 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -2.4909 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -1.3620 1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6540 -1.6302 2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 0.3638 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8918 -0.9730 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -1.1445 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.0647 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4754 1.1530 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -0.4798 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.2888 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 1.4792 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.3636 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.2143 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 -1.0127 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.1002 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1326 -1.3128 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 0.9723 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 0.5846 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 0.3403 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6293 1.5599 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -0.5805 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4407 -0.1818 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -1.9857 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.4965 0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7482 -1.7604 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -1.6292 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 5.2494 -4.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 5.7593 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.9018 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 3.9807 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 3.3218 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 2.3225 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 3.6871 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.5446 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 1.2752 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.4196 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 2.7992 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 1.0697 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.9292 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2801 0.1718 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -0.7050 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 -2.6152 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -2.0863 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9198 -1.7214 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6918 -4.4256 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -3.7771 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1854 -4.0175 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 -0.5266 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -0.9536 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 1.0986 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.7983 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.8418 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.1625 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -1.0654 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.0967 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.2875 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.9863 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.7384 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.3457 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.3549 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.1697 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.7807 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.2712 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -1.8539 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.1135 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -1.6099 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.9234 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 1.9455 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 0.9631 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.2469 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 1.4794 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -0.0928 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 2.0091 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.7781 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.9006 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -0.3649 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -2.5934 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -1.8987 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.5382 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 0.3074 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -2.6636 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.9201 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -2.5605 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -1.6218 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 7 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 28 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 1 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 20 11 1 0 31 22 1 0 42 33 1 0 31 25 1 0 44 27 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 1 11 57 1 6 12 58 1 1 13 59 1 0 14 60 1 6 15 61 1 0 16 62 1 1 17 63 1 0 17 64 1 0 18 65 1 0 20 66 1 1 21 67 1 0 22 68 1 1 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 26 73 1 0 26 74 1 0 26 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 32 80 1 0 32 81 1 0 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 6 38 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 1 43 99 1 0 43100 1 0 44101 1 0 44102 1 0 M END PDB for NP0005672 (Fomitoside I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.183 5.285 -3.225 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.829 3.913 -2.769 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.539 3.344 -3.191 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.677 3.252 -2.006 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.419 1.855 -1.487 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.441 1.967 -0.005 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.218 0.717 0.779 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.218 -0.335 0.447 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.993 -1.474 0.011 0.00 0.00 O+0 HETATM 10 O UNK 0 -4.589 -0.061 0.628 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.598 -0.989 0.345 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.527 -0.575 -0.760 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.898 -0.160 -1.911 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.364 -1.823 -1.084 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.360 -1.413 -1.965 0.00 0.00 O+0 HETATM 16 C UNK 0 -8.040 -2.341 0.167 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.560 -3.730 -0.145 0.00 0.00 C+0 HETATM 18 O UNK 0 -9.215 -4.277 0.972 0.00 0.00 O+0 HETATM 19 O UNK 0 -7.156 -2.491 1.227 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.441 -1.362 1.542 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.654 -1.630 2.658 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.897 0.364 1.207 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.892 -0.973 2.012 0.00 0.00 C+0 HETATM 24 C UNK 0 0.571 -1.145 2.377 0.00 0.00 C+0 HETATM 25 C UNK 0 1.292 -0.065 1.649 0.00 0.00 C+0 HETATM 26 C UNK 0 1.475 1.153 2.498 0.00 0.00 C+0 HETATM 27 C UNK 0 2.633 -0.480 1.171 0.00 0.00 C+0 HETATM 28 C UNK 0 3.116 0.289 0.198 0.00 0.00 C+0 HETATM 29 C UNK 0 2.399 1.479 -0.280 0.00 0.00 C+0 HETATM 30 C UNK 0 0.898 1.364 -0.289 0.00 0.00 C+0 HETATM 31 C UNK 0 0.336 0.214 0.459 0.00 0.00 C+0 HETATM 32 C UNK 0 0.479 -1.013 -0.415 0.00 0.00 C+0 HETATM 33 C UNK 0 4.419 -0.100 -0.388 0.00 0.00 C+0 HETATM 34 C UNK 0 4.133 -1.313 -1.288 0.00 0.00 C+0 HETATM 35 C UNK 0 5.002 0.972 -1.243 0.00 0.00 C+0 HETATM 36 C UNK 0 6.403 0.585 -1.665 0.00 0.00 C+0 HETATM 37 C UNK 0 7.291 0.340 -0.502 0.00 0.00 C+0 HETATM 38 O UNK 0 7.629 1.560 0.081 0.00 0.00 O+0 HETATM 39 C UNK 0 6.735 -0.581 0.531 0.00 0.00 C+0 HETATM 40 C UNK 0 7.441 -0.182 1.843 0.00 0.00 C+0 HETATM 41 C UNK 0 7.255 -1.986 0.248 0.00 0.00 C+0 HETATM 42 C UNK 0 5.286 -0.497 0.783 0.00 0.00 C+0 HETATM 43 C UNK 0 4.748 -1.760 1.410 0.00 0.00 C+0 HETATM 44 C UNK 0 3.289 -1.629 1.779 0.00 0.00 C+0 HETATM 45 H UNK 0 -2.703 5.249 -4.221 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.861 5.759 -2.491 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.280 5.902 -3.302 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.043 3.981 -3.971 0.00 0.00 H+0 HETATM 49 H UNK 0 0.118 3.322 -2.283 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.626 2.322 -3.617 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.627 3.687 -1.703 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.484 1.545 -1.956 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.298 1.275 -1.870 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.468 2.420 0.229 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.765 2.799 0.298 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.702 1.070 1.827 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.100 -1.929 -0.010 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.280 0.172 -0.399 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.083 -0.705 -2.042 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.735 -2.615 -1.537 0.00 0.00 H+0 HETATM 61 H UNK 0 -9.040 -2.086 -2.153 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.920 -1.721 0.446 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.692 -4.426 -0.340 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.207 -3.777 -1.025 0.00 0.00 H+0 HETATM 65 H UNK 0 -10.185 -4.018 0.880 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.146 -0.527 1.783 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.794 -0.954 3.361 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.626 1.099 2.063 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.270 -1.798 1.414 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.474 -0.842 2.946 0.00 0.00 H+0 HETATM 71 H UNK 0 0.878 -2.163 2.039 0.00 0.00 H+0 HETATM 72 H UNK 0 0.696 -1.065 3.493 0.00 0.00 H+0 HETATM 73 H UNK 0 1.133 2.097 2.097 0.00 0.00 H+0 HETATM 74 H UNK 0 2.534 1.288 2.823 0.00 0.00 H+0 HETATM 75 H UNK 0 0.898 0.986 3.454 0.00 0.00 H+0 HETATM 76 H UNK 0 2.787 1.738 -1.290 0.00 0.00 H+0 HETATM 77 H UNK 0 2.743 2.346 0.360 0.00 0.00 H+0 HETATM 78 H UNK 0 0.517 2.355 -0.058 0.00 0.00 H+0 HETATM 79 H UNK 0 0.642 1.170 -1.383 0.00 0.00 H+0 HETATM 80 H UNK 0 1.129 -0.781 -1.321 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.491 -1.271 -0.876 0.00 0.00 H+0 HETATM 82 H UNK 0 0.996 -1.854 0.050 0.00 0.00 H+0 HETATM 83 H UNK 0 3.616 -2.114 -0.750 0.00 0.00 H+0 HETATM 84 H UNK 0 5.009 -1.610 -1.864 0.00 0.00 H+0 HETATM 85 H UNK 0 3.400 -0.923 -2.055 0.00 0.00 H+0 HETATM 86 H UNK 0 5.020 1.946 -0.755 0.00 0.00 H+0 HETATM 87 H UNK 0 4.409 0.963 -2.207 0.00 0.00 H+0 HETATM 88 H UNK 0 6.432 -0.247 -2.381 0.00 0.00 H+0 HETATM 89 H UNK 0 6.811 1.479 -2.221 0.00 0.00 H+0 HETATM 90 H UNK 0 8.253 -0.093 -0.874 0.00 0.00 H+0 HETATM 91 H UNK 0 8.227 2.009 -0.597 0.00 0.00 H+0 HETATM 92 H UNK 0 7.105 -0.778 2.687 0.00 0.00 H+0 HETATM 93 H UNK 0 7.309 0.901 1.947 0.00 0.00 H+0 HETATM 94 H UNK 0 8.545 -0.365 1.742 0.00 0.00 H+0 HETATM 95 H UNK 0 6.597 -2.593 -0.366 0.00 0.00 H+0 HETATM 96 H UNK 0 8.232 -1.899 -0.280 0.00 0.00 H+0 HETATM 97 H UNK 0 7.465 -2.538 1.197 0.00 0.00 H+0 HETATM 98 H UNK 0 5.102 0.307 1.557 0.00 0.00 H+0 HETATM 99 H UNK 0 4.935 -2.664 0.794 0.00 0.00 H+0 HETATM 100 H UNK 0 5.305 -1.920 2.356 0.00 0.00 H+0 HETATM 101 H UNK 0 2.788 -2.561 1.450 0.00 0.00 H+0 HETATM 102 H UNK 0 3.148 -1.622 2.903 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 4 CONECT 3 2 48 49 50 CONECT 4 2 5 51 CONECT 5 4 6 52 53 CONECT 6 5 7 54 55 CONECT 7 6 8 22 56 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 20 57 CONECT 12 11 13 14 58 CONECT 13 12 59 CONECT 14 12 15 16 60 CONECT 15 14 61 CONECT 16 14 17 19 62 CONECT 17 16 18 63 64 CONECT 18 17 65 CONECT 19 16 20 CONECT 20 19 21 11 66 CONECT 21 20 67 CONECT 22 7 23 31 68 CONECT 23 22 24 69 70 CONECT 24 23 25 71 72 CONECT 25 24 26 27 31 CONECT 26 25 73 74 75 CONECT 27 25 28 44 CONECT 28 27 29 33 CONECT 29 28 30 76 77 CONECT 30 29 31 78 79 CONECT 31 30 32 22 25 CONECT 32 31 80 81 82 CONECT 33 28 34 35 42 CONECT 34 33 83 84 85 CONECT 35 33 36 86 87 CONECT 36 35 37 88 89 CONECT 37 36 38 39 90 CONECT 38 37 91 CONECT 39 37 40 41 42 CONECT 40 39 92 93 94 CONECT 41 39 95 96 97 CONECT 42 39 43 33 98 CONECT 43 42 44 99 100 CONECT 44 43 27 101 102 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 6 CONECT 55 6 CONECT 56 7 CONECT 57 11 CONECT 58 12 CONECT 59 13 CONECT 60 14 CONECT 61 15 CONECT 62 16 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 20 CONECT 67 21 CONECT 68 22 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 32 CONECT 81 32 CONECT 82 32 CONECT 83 34 CONECT 84 34 CONECT 85 34 CONECT 86 35 CONECT 87 35 CONECT 88 36 CONECT 89 36 CONECT 90 37 CONECT 91 38 CONECT 92 40 CONECT 93 40 CONECT 94 40 CONECT 95 41 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 43 CONECT 101 44 CONECT 102 44 MASTER 0 0 0 0 0 0 0 0 102 0 212 0 END SMILES for NP0005672 (Fomitoside I)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0005672 (Fomitoside I)InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3/t21-,22-,25-,26+,27-,28-,29+,30-,32-,34-,35-,36+/m1/s1 3D Structure for NP0005672 (Fomitoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H58O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 618.8520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 618.41317 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3/t21-,22-,25-,26+,27-,28-,29+,30-,32-,34-,35-,36+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JIESWXRJWVOIGO-NLXUJKFSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583171 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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