Showing NP-Card for Bis-7-O-8.8-O-7-zinniol (NP0003418)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003418 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bis-7-O-8.8-O-7-zinniol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bis-7-O-8.8-O-7-zinniol is found in Alternaria tagetica. It was first documented in 2000 (PMID: 10978208). Based on a literature review very few articles have been published on 6,15-dimethoxy-7,16-dimethyl-8,17-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0⁵,¹⁰]Octadeca-1(18),5,7,9,14,16-hexaene. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003418 (Bis-7-O-8.8-O-7-zinniol)Mrv1652307012117093D 76 78 0 0 0 0 999 V2000 -2.7154 -1.5773 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -0.2562 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.1372 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.0388 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.0579 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.0812 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 0.1728 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.3065 1.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9243 1.5073 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 2.3228 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 3.5346 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 2.0917 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.0949 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.0031 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.1195 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.2293 -2.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0170 -1.4964 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6379 -2.0269 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0200 -1.4548 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.0246 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -0.8052 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.3777 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -0.1218 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5181 0.3183 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 1.4946 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 1.9275 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 2.4218 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -1.0336 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8040 2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.4553 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.6714 2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.9804 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.6698 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -2.1291 0.7389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7324 -1.1777 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0158 0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5073 -1.7454 -5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.6496 -4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.3436 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.8791 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -0.1452 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 0.8888 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 0.1786 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -0.6151 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 1.7454 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 4.4624 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 3.5116 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 3.5819 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9790 2.9008 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5103 1.8432 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.1841 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.1762 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.0201 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.5623 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.9279 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -2.6410 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -0.8367 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 0.6909 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.0119 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -0.3325 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 2.5729 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 1.0669 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 2.5026 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 2.7361 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 1.9648 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 3.3403 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -0.2099 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.3643 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -1.8239 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -3.3067 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.9665 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -3.7102 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -2.9597 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.5825 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.8082 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3231 0.1794 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 15 3 1 0 0 0 0 33 19 1 0 0 0 0 36 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END 3D MOL for NP0003418 (Bis-7-O-8.8-O-7-zinniol)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 -2.7154 -1.5773 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -0.2562 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.1372 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.0388 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.0579 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.0812 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 0.1728 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.3065 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 1.5073 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 2.3228 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 3.5346 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 2.0917 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.0949 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.0031 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.1195 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.2293 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.4964 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6379 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.4548 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.0246 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -0.8052 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.3777 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -0.1218 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 0.3183 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 1.4946 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 1.9275 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 2.4218 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -1.0336 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8040 2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.4553 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.6714 2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.9804 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.6698 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -2.1291 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -1.1777 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0158 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -1.7454 -5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.6496 -4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.3436 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.8791 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -0.1452 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 0.8888 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 0.1786 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -0.6151 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 1.7454 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 4.4624 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 3.5116 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 3.5819 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9790 2.9008 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5103 1.8432 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.1841 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.1762 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.0201 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.5623 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.9279 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -2.6410 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -0.8367 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 0.6909 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.0119 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -0.3325 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 2.5729 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 1.0669 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 2.5026 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 2.7361 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 1.9648 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 3.3403 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -0.2099 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.3643 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -1.8239 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -3.3067 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.9665 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -3.7102 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -2.9597 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.5825 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.8082 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3231 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 21 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 30 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 15 3 1 0 33 19 1 0 36 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 0 5 41 1 0 5 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 11 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 20 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 36 75 1 0 36 76 1 0 M END 3D SDF for NP0003418 (Bis-7-O-8.8-O-7-zinniol)Mrv1652307012117093D 76 78 0 0 0 0 999 V2000 -2.7154 -1.5773 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -0.2562 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.1372 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.0388 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.0579 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.0812 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 0.1728 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.3065 1.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9243 1.5073 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 2.3228 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 3.5346 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 2.0917 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.0949 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.0031 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.1195 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.2293 -2.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0170 -1.4964 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6379 -2.0269 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0200 -1.4548 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.0246 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -0.8052 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.3777 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -0.1218 -0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5181 0.3183 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 1.4946 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 1.9275 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 2.4218 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -1.0336 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8040 2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.4553 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.6714 2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.9804 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.6698 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -2.1291 0.7389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7324 -1.1777 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0158 0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5073 -1.7454 -5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.6496 -4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.3436 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.8791 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -0.1452 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 0.8888 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 0.1786 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -0.6151 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 1.7454 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 4.4624 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 3.5116 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 3.5819 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9790 2.9008 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5103 1.8432 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.1841 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.1762 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.0201 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.5623 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.9279 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -2.6410 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -0.8367 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 0.6909 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.0119 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -0.3325 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 2.5729 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 1.0669 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 2.5026 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 2.7361 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 1.9648 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 3.3403 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -0.2099 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.3643 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -1.8239 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -3.3067 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.9665 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -3.7102 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -2.9597 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.5825 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.8082 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3231 0.1794 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 15 3 1 0 0 0 0 33 19 1 0 0 0 0 36 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > <DATABASE_ID> NP0003418 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C([H])C2=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])OC([H])([H])C1=C([H])C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(C(OC([H])([H])[H])=C1C([H])([H])OC2([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-18-26-24(16-34-17-25(23)29(31-7)21(27)5)14-28(22(6)30(26)32-8)36-12-10-20(3)4/h9-10,13-14H,11-12,15-18H2,1-8H3 > <INCHI_KEY> NDXNIQMAPFLWAT-UHFFFAOYSA-N > <FORMULA> C30H40O6 > <MOLECULAR_WEIGHT> 496.644 > <EXACT_MASS> 496.282489008 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 58.506492164367955 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6,15-dimethoxy-7,16-dimethyl-8,17-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5,7,9,15,17-hexaene > <ALOGPS_LOGP> 4.85 > <JCHEM_LOGP> 6.319149602666667 > <ALOGPS_LOGS> -5.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.7324832009065845 > <JCHEM_POLAR_SURFACE_AREA> 55.38000000000001 > <JCHEM_REFRACTIVITY> 146.53099999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.14e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 6,15-dimethoxy-7,16-dimethyl-8,17-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5,7,9,15,17-hexaene > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003418 (Bis-7-O-8.8-O-7-zinniol)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 -2.7154 -1.5773 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -0.2562 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.1372 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.0388 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.0579 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.0812 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 0.1728 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.3065 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 1.5073 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 2.3228 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 3.5346 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 2.0917 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.0949 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.0031 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.1195 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.2293 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.4964 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6379 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.4548 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.0246 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -0.8052 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.3777 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -0.1218 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 0.3183 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 1.4946 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 1.9275 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 2.4218 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -1.0336 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.8040 2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.4553 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.6714 2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.9804 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.6698 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -2.1291 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -1.1777 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0158 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -1.7454 -5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.6496 -4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.3436 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -0.8791 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -0.1452 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 0.8888 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 0.1786 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -0.6151 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 1.7454 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 4.4624 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 3.5116 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 3.5819 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9790 2.9008 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5103 1.8432 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.1841 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.1762 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.0201 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.5623 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.9279 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -2.6410 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -0.8367 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 0.6909 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.0119 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -0.3325 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 2.5729 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 1.0669 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 2.5026 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 2.7361 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 1.9648 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 3.3403 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -0.2099 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.3643 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -1.8239 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -3.3067 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.9665 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -3.7102 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -2.9597 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.5825 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.8082 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3231 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 21 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 30 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 15 3 1 0 33 19 1 0 36 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 0 5 41 1 0 5 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 11 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 20 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 26 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 34 73 1 0 34 74 1 0 36 75 1 0 36 76 1 0 M END PDB for NP0003418 (Bis-7-O-8.8-O-7-zinniol)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 -2.715 -1.577 -4.342 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.739 -0.256 -3.832 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.924 -0.137 -2.445 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.196 -0.039 -1.924 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.378 -0.058 -2.821 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.415 0.081 -0.545 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.686 0.173 -0.094 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.243 0.307 1.149 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.924 1.507 1.923 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.896 2.323 2.297 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.550 3.535 3.082 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.325 2.092 1.971 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.316 0.095 0.249 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.011 -0.003 -0.247 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.829 -0.120 -1.610 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.478 -0.229 -2.223 0.00 0.00 C+0 HETATM 17 O UNK 0 0.017 -1.496 -2.071 0.00 0.00 O+0 HETATM 18 C UNK 0 1.370 -1.638 -2.027 0.00 0.00 C+0 HETATM 19 C UNK 0 2.020 -1.455 -0.729 0.00 0.00 C+0 HETATM 20 C UNK 0 3.344 -1.025 -0.758 0.00 0.00 C+0 HETATM 21 C UNK 0 4.104 -0.805 0.363 0.00 0.00 C+0 HETATM 22 O UNK 0 5.422 -0.378 0.308 0.00 0.00 O+0 HETATM 23 C UNK 0 6.119 -0.122 -0.872 0.00 0.00 C+0 HETATM 24 C UNK 0 7.518 0.318 -0.625 0.00 0.00 C+0 HETATM 25 C UNK 0 7.985 1.495 -1.029 0.00 0.00 C+0 HETATM 26 C UNK 0 9.373 1.928 -0.782 0.00 0.00 C+0 HETATM 27 C UNK 0 7.054 2.422 -1.769 0.00 0.00 C+0 HETATM 28 C UNK 0 3.490 -1.034 1.585 0.00 0.00 C+0 HETATM 29 C UNK 0 4.290 -0.804 2.817 0.00 0.00 C+0 HETATM 30 C UNK 0 2.196 -1.455 1.661 0.00 0.00 C+0 HETATM 31 O UNK 0 1.623 -1.671 2.921 0.00 0.00 O+0 HETATM 32 C UNK 0 1.756 -2.980 3.463 0.00 0.00 C+0 HETATM 33 C UNK 0 1.449 -1.670 0.497 0.00 0.00 C+0 HETATM 34 C UNK 0 0.061 -2.129 0.739 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.732 -1.178 1.371 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.843 0.016 0.680 0.00 0.00 C+0 HETATM 37 H UNK 0 -3.507 -1.745 -5.100 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.747 -1.650 -4.921 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.654 -2.344 -3.568 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.052 -0.879 -2.523 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.034 -0.145 -3.874 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.961 0.889 -2.773 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.365 0.179 1.068 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.948 -0.615 1.744 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.912 1.745 2.199 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.625 4.462 2.450 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.522 3.512 3.496 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.252 3.582 3.942 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.979 2.901 2.291 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.510 1.843 0.917 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.631 1.184 2.568 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.431 0.176 1.313 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.585 -0.020 -3.305 0.00 0.00 H+0 HETATM 54 H UNK 0 0.207 0.562 -1.846 0.00 0.00 H+0 HETATM 55 H UNK 0 1.782 -0.928 -2.809 0.00 0.00 H+0 HETATM 56 H UNK 0 1.719 -2.641 -2.418 0.00 0.00 H+0 HETATM 57 H UNK 0 3.851 -0.837 -1.716 0.00 0.00 H+0 HETATM 58 H UNK 0 5.596 0.691 -1.443 0.00 0.00 H+0 HETATM 59 H UNK 0 6.093 -1.012 -1.565 0.00 0.00 H+0 HETATM 60 H UNK 0 8.206 -0.333 -0.093 0.00 0.00 H+0 HETATM 61 H UNK 0 9.706 2.573 -1.614 0.00 0.00 H+0 HETATM 62 H UNK 0 10.075 1.067 -0.762 0.00 0.00 H+0 HETATM 63 H UNK 0 9.408 2.503 0.170 0.00 0.00 H+0 HETATM 64 H UNK 0 6.284 2.736 -1.027 0.00 0.00 H+0 HETATM 65 H UNK 0 6.636 1.965 -2.666 0.00 0.00 H+0 HETATM 66 H UNK 0 7.585 3.340 -2.060 0.00 0.00 H+0 HETATM 67 H UNK 0 3.708 -0.210 3.536 0.00 0.00 H+0 HETATM 68 H UNK 0 5.255 -0.364 2.573 0.00 0.00 H+0 HETATM 69 H UNK 0 4.421 -1.824 3.283 0.00 0.00 H+0 HETATM 70 H UNK 0 0.790 -3.307 3.870 0.00 0.00 H+0 HETATM 71 H UNK 0 2.527 -2.966 4.263 0.00 0.00 H+0 HETATM 72 H UNK 0 2.114 -3.710 2.700 0.00 0.00 H+0 HETATM 73 H UNK 0 0.161 -2.960 1.504 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.445 -2.583 -0.105 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.034 0.808 1.464 0.00 0.00 H+0 HETATM 76 H UNK 0 0.082 0.323 0.179 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 CONECT 3 2 4 15 CONECT 4 3 5 6 CONECT 5 4 40 41 42 CONECT 6 4 7 13 CONECT 7 6 8 CONECT 8 7 9 43 44 CONECT 9 8 10 45 CONECT 10 9 11 12 CONECT 11 10 46 47 48 CONECT 12 10 49 50 51 CONECT 13 6 14 52 CONECT 14 13 15 36 CONECT 15 14 16 3 CONECT 16 15 17 53 54 CONECT 17 16 18 CONECT 18 17 19 55 56 CONECT 19 18 20 33 CONECT 20 19 21 57 CONECT 21 20 22 28 CONECT 22 21 23 CONECT 23 22 24 58 59 CONECT 24 23 25 60 CONECT 25 24 26 27 CONECT 26 25 61 62 63 CONECT 27 25 64 65 66 CONECT 28 21 29 30 CONECT 29 28 67 68 69 CONECT 30 28 31 33 CONECT 31 30 32 CONECT 32 31 70 71 72 CONECT 33 30 34 19 CONECT 34 33 35 73 74 CONECT 35 34 36 CONECT 36 35 14 75 76 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 5 CONECT 41 5 CONECT 42 5 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 11 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 16 CONECT 54 16 CONECT 55 18 CONECT 56 18 CONECT 57 20 CONECT 58 23 CONECT 59 23 CONECT 60 24 CONECT 61 26 CONECT 62 26 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 29 CONECT 68 29 CONECT 69 29 CONECT 70 32 CONECT 71 32 CONECT 72 32 CONECT 73 34 CONECT 74 34 CONECT 75 36 CONECT 76 36 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0003418 (Bis-7-O-8.8-O-7-zinniol)[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C([H])C2=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])OC([H])([H])C1=C([H])C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(C(OC([H])([H])[H])=C1C([H])([H])OC2([H])[H])C([H])([H])[H] INCHI for NP0003418 (Bis-7-O-8.8-O-7-zinniol)InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-18-26-24(16-34-17-25(23)29(31-7)21(27)5)14-28(22(6)30(26)32-8)36-12-10-20(3)4/h9-10,13-14H,11-12,15-18H2,1-8H3 3D Structure for NP0003418 (Bis-7-O-8.8-O-7-zinniol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H40O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 496.6440 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 496.28249 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6,15-dimethoxy-7,16-dimethyl-8,17-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5,7,9,15,17-hexaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6,15-dimethoxy-7,16-dimethyl-8,17-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5,7,9,15,17-hexaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C2COCC3=CC(OCC=C(C)C)=C(C)C(OC)=C3COCC2=CC(OCC=C(C)C)=C1C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-18-26-24(16-34-17-25(23)29(31-7)21(27)5)14-28(22(6)30(26)32-8)36-12-10-20(3)4/h9-10,13-14H,11-12,15-18H2,1-8H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NDXNIQMAPFLWAT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019042 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8728712 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10553321 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|