Showing NP-Card for Griseochelin (NP0021855)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:06:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Griseochelin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Griseochelin is found in Streptomyces and Streptomyces griseus. It was first documented in 1984 (PMID: 6434502). Based on a literature review very few articles have been published on 2-{5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021855 (Griseochelin)Mrv1652307042108023D 100100 0 0 0 0 999 V2000 8.6576 1.6714 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 0.8176 -2.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3286 0.7182 -1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9302 -0.1902 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0365 -0.2523 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -0.0111 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 0.1368 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 0.1398 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.3440 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4838 1.7004 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.1155 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9235 -1.3396 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.2765 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.1340 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.3123 0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1774 0.9922 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2800 -0.3782 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 -0.7037 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.5064 -0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0124 -2.7742 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.3218 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6674 -0.1800 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.1998 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8312 -2.4464 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.6207 -0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7337 -0.6626 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.1437 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3446 -1.0171 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -0.4967 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1803 0.8406 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 1.5437 0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4567 2.7566 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4309 2.3395 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 3.6756 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 3.4175 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 4.8532 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6033 0.7246 0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4352 -0.3991 1.8064 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2902 -1.2460 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9700 -2.3116 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 2.7011 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 1.1825 -4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.7744 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -0.1832 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.2690 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 1.7575 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 0.3038 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 -1.2269 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1509 0.5363 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0251 -0.1505 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1622 -1.3025 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.0138 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -0.0078 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -0.7405 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 1.1133 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -0.2578 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 2.2021 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 0.8374 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.4186 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.9529 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -1.8361 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -0.3262 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.7194 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.8015 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 2.4111 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.3371 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.6646 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4066 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.4417 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.6142 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.6042 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.1737 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.5931 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1929 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.4400 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.4517 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -2.5169 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3348 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.3852 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 0.5016 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -0.2405 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -2.2771 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -1.7390 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -1.1529 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.0567 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.6250 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 1.9641 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4245 3.2583 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 1.8305 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2701 1.6481 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 3.2602 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 4.8377 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 1.3628 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.3269 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 0.0444 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -0.9586 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -1.8056 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 -1.9071 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9930 -2.5121 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -3.2491 0.3795 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 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 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 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 29 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 6 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 6 0 0 0 18 69 1 0 0 0 0 19 70 1 1 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 1 0 0 0 22 75 1 0 0 0 0 23 76 1 6 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 1 0 0 0 26 81 1 0 0 0 0 27 82 1 6 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 6 0 0 0 31 87 1 1 0 0 0 32 88 1 1 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 1 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 M END 3D MOL for NP0021855 (Griseochelin)RDKit 3D 100100 0 0 0 0 0 0 0 0999 V2000 8.6576 1.6714 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 0.8176 -2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3286 0.7182 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 -0.1902 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0365 -0.2523 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -0.0111 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 0.1368 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 0.1398 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.3440 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4838 1.7004 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.1155 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9235 -1.3396 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.2765 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.1340 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.3123 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 0.9922 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.3782 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 -0.7037 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.5064 -0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0124 -2.7742 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.3218 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6674 -0.1800 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.1998 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8312 -2.4464 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.6207 -0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7337 -0.6626 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.1437 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3446 -1.0171 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -0.4967 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1803 0.8406 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 1.5437 0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4567 2.7566 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4309 2.3395 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 3.6756 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 3.4175 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 4.8532 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6033 0.7246 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.3991 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -1.2460 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9700 -2.3116 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 2.7011 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 1.1825 -4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.7744 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -0.1832 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.2690 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 1.7575 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 0.3038 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 -1.2269 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1509 0.5363 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0251 -0.1505 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1622 -1.3025 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.0138 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -0.0078 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -0.7405 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 1.1133 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -0.2578 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 2.2021 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 0.8374 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.4186 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.9529 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -1.8361 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -0.3262 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.7194 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.8015 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 2.4111 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.3371 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.6646 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4066 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.4417 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.6142 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.6042 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.1737 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.5931 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1929 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.4400 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.4517 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -2.5169 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3348 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.3852 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 0.5016 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -0.2405 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -2.2771 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -1.7390 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -1.1529 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.0567 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.6250 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 1.9641 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4245 3.2583 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 1.8305 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2701 1.6481 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 3.2602 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 4.8377 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 1.3628 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.3269 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 0.0444 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -0.9586 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -1.8056 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 -1.9071 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9930 -2.5121 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -3.2491 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 31 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 29 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 6 5 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 8 53 1 0 8 54 1 0 8 55 1 0 9 56 1 1 10 57 1 0 11 58 1 6 12 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 6 18 69 1 0 19 70 1 1 20 71 1 0 20 72 1 0 20 73 1 0 21 74 1 1 22 75 1 0 23 76 1 6 24 77 1 0 24 78 1 0 24 79 1 0 25 80 1 1 26 81 1 0 27 82 1 6 28 83 1 0 28 84 1 0 28 85 1 0 29 86 1 6 31 87 1 1 32 88 1 1 33 89 1 0 33 90 1 0 33 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 39 97 1 1 40 98 1 0 40 99 1 0 40100 1 0 M END 3D SDF for NP0021855 (Griseochelin)Mrv1652307042108023D 100100 0 0 0 0 999 V2000 8.6576 1.6714 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 0.8176 -2.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3286 0.7182 -1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9302 -0.1902 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0365 -0.2523 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -0.0111 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 0.1368 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 0.1398 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.3440 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4838 1.7004 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.1155 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9235 -1.3396 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.2765 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.1340 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.3123 0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1774 0.9922 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2800 -0.3782 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 -0.7037 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.5064 -0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0124 -2.7742 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.3218 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6674 -0.1800 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.1998 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8312 -2.4464 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.6207 -0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7337 -0.6626 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.1437 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3446 -1.0171 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -0.4967 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1803 0.8406 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 1.5437 0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4567 2.7566 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4309 2.3395 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 3.6756 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 3.4175 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 4.8532 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6033 0.7246 0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4352 -0.3991 1.8064 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2902 -1.2460 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9700 -2.3116 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 2.7011 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 1.1825 -4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.7744 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -0.1832 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.2690 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 1.7575 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 0.3038 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 -1.2269 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1509 0.5363 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0251 -0.1505 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1622 -1.3025 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.0138 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -0.0078 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -0.7405 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 1.1133 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -0.2578 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 2.2021 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 0.8374 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.4186 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.9529 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -1.8361 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -0.3262 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.7194 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.8015 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 2.4111 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.3371 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.6646 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4066 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.4417 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.6142 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.6042 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.1737 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.5931 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1929 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.4400 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.4517 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -2.5169 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3348 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.3852 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 0.5016 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -0.2405 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -2.2771 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -1.7390 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -1.1529 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.0567 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.6250 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 1.9641 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4245 3.2583 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 1.8305 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2701 1.6481 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 3.2602 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 4.8377 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 1.3628 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.3269 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 0.0444 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -0.9586 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -1.8056 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 -1.9071 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9930 -2.5121 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -3.2491 0.3795 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 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 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 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 29 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 6 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 56 1 1 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 6 0 0 0 18 69 1 0 0 0 0 19 70 1 1 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 1 0 0 0 22 75 1 0 0 0 0 23 76 1 6 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 1 0 0 0 26 81 1 0 0 0 0 27 82 1 6 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 6 0 0 0 31 87 1 1 0 0 0 32 88 1 1 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 1 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 M END > <DATABASE_ID> NP0021855 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20+,21-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-/m1/s1 > <INCHI_KEY> XMCIULDTDFJACK-YADMGGFDSA-N > <FORMULA> C33H60O7 > <MOLECULAR_WEIGHT> 568.836 > <EXACT_MASS> 568.433904272 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 67.41234033835113 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid > <ALOGPS_LOGP> 4.83 > <JCHEM_LOGP> 5.709965738666666 > <ALOGPS_LOGS> -4.82 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.155254958115567 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.445573242996482 > <JCHEM_PKA_STRONGEST_BASIC> -1.1467275927628213 > <JCHEM_POLAR_SURFACE_AREA> 127.45 > <JCHEM_REFRACTIVITY> 162.3914000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.52e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021855 (Griseochelin)RDKit 3D 100100 0 0 0 0 0 0 0 0999 V2000 8.6576 1.6714 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 0.8176 -2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3286 0.7182 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 -0.1902 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0365 -0.2523 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -0.0111 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 0.1368 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 0.1398 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.3440 1.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4838 1.7004 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.1155 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9235 -1.3396 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.2765 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.1340 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.3123 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 0.9922 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.3782 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 -0.7037 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.5064 -0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0124 -2.7742 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.3218 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6674 -0.1800 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.1998 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8312 -2.4464 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.6207 -0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7337 -0.6626 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.1437 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3446 -1.0171 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -0.4967 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1803 0.8406 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 1.5437 0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4567 2.7566 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4309 2.3395 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 3.6756 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 3.4175 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 4.8532 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6033 0.7246 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.3991 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -1.2460 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9700 -2.3116 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 2.7011 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 1.1825 -4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.7744 -4.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 -0.1832 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.2690 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5012 1.7575 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 0.3038 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 -1.2269 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1509 0.5363 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0251 -0.1505 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1622 -1.3025 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.0138 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -0.0078 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -0.7405 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 1.1133 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -0.2578 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 2.2021 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 0.8374 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.4186 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.9529 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -1.8361 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -0.3262 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.7194 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.8015 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 2.4111 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.3371 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.6646 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -0.4066 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.4417 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.6142 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.6042 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.1737 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.5931 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1929 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.4400 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.4517 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -2.5169 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3348 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.3852 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 0.5016 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -0.2405 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -2.2771 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -1.7390 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -1.1529 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.0567 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.6250 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 1.9641 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4245 3.2583 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 1.8305 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2701 1.6481 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 3.2602 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 4.8377 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 1.3628 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.3269 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 0.0444 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3906 -0.9586 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -1.8056 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 -1.9071 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9930 -2.5121 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -3.2491 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 31 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 29 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 6 5 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 8 53 1 0 8 54 1 0 8 55 1 0 9 56 1 1 10 57 1 0 11 58 1 6 12 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 6 18 69 1 0 19 70 1 1 20 71 1 0 20 72 1 0 20 73 1 0 21 74 1 1 22 75 1 0 23 76 1 6 24 77 1 0 24 78 1 0 24 79 1 0 25 80 1 1 26 81 1 0 27 82 1 6 28 83 1 0 28 84 1 0 28 85 1 0 29 86 1 6 31 87 1 1 32 88 1 1 33 89 1 0 33 90 1 0 33 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 39 97 1 1 40 98 1 0 40 99 1 0 40100 1 0 M END PDB for NP0021855 (Griseochelin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.658 1.671 -3.537 0.00 0.00 C+0 HETATM 2 C UNK 0 8.229 0.818 -2.356 0.00 0.00 C+0 HETATM 3 C UNK 0 9.329 0.718 -1.334 0.00 0.00 C+0 HETATM 4 C UNK 0 8.930 -0.190 -0.137 0.00 0.00 C+0 HETATM 5 C UNK 0 10.037 -0.252 0.836 0.00 0.00 C+0 HETATM 6 C UNK 0 7.563 -0.011 0.257 0.00 0.00 C+0 HETATM 7 C UNK 0 7.084 0.137 1.467 0.00 0.00 C+0 HETATM 8 C UNK 0 7.952 0.140 2.662 0.00 0.00 C+0 HETATM 9 C UNK 0 5.594 0.344 1.702 0.00 0.00 C+0 HETATM 10 O UNK 0 5.484 1.700 2.070 0.00 0.00 O+0 HETATM 11 C UNK 0 4.754 0.116 0.503 0.00 0.00 C+0 HETATM 12 C UNK 0 4.923 -1.340 0.060 0.00 0.00 C+0 HETATM 13 C UNK 0 3.298 0.277 0.881 0.00 0.00 C+0 HETATM 14 C UNK 0 2.509 1.134 0.263 0.00 0.00 C+0 HETATM 15 C UNK 0 1.056 1.312 0.621 0.00 0.00 C+0 HETATM 16 C UNK 0 0.177 0.992 -0.557 0.00 0.00 C+0 HETATM 17 C UNK 0 0.280 -0.378 -1.075 0.00 0.00 C+0 HETATM 18 O UNK 0 1.581 -0.704 -1.507 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.232 -1.506 -0.258 0.00 0.00 C+0 HETATM 20 C UNK 0 0.012 -2.774 -1.014 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.654 -1.322 0.260 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.667 -0.180 1.084 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.706 -1.200 -0.756 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.831 -2.446 -1.644 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.019 -0.621 -0.463 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.734 -0.663 -1.718 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.919 -1.144 0.584 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.345 -1.017 1.956 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.311 -0.497 0.489 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.180 0.841 0.667 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.348 1.544 0.868 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.457 2.757 -0.063 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.431 2.340 -1.515 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.350 3.676 0.290 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.528 3.418 1.205 0.00 0.00 O+0 HETATM 36 O UNK 0 -6.252 4.853 -0.440 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.603 0.725 0.791 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.435 -0.399 1.806 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.290 -1.246 1.279 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.970 -2.312 0.394 0.00 0.00 C+0 HETATM 41 H UNK 0 8.926 2.701 -3.206 0.00 0.00 H+0 HETATM 42 H UNK 0 9.468 1.183 -4.090 0.00 0.00 H+0 HETATM 43 H UNK 0 7.776 1.774 -4.199 0.00 0.00 H+0 HETATM 44 H UNK 0 7.966 -0.183 -2.736 0.00 0.00 H+0 HETATM 45 H UNK 0 7.303 1.269 -1.936 0.00 0.00 H+0 HETATM 46 H UNK 0 9.501 1.758 -0.942 0.00 0.00 H+0 HETATM 47 H UNK 0 10.248 0.304 -1.774 0.00 0.00 H+0 HETATM 48 H UNK 0 8.960 -1.227 -0.661 0.00 0.00 H+0 HETATM 49 H UNK 0 10.151 0.536 1.564 0.00 0.00 H+0 HETATM 50 H UNK 0 11.025 -0.151 0.224 0.00 0.00 H+0 HETATM 51 H UNK 0 10.162 -1.303 1.216 0.00 0.00 H+0 HETATM 52 H UNK 0 6.764 0.014 -0.558 0.00 0.00 H+0 HETATM 53 H UNK 0 7.255 -0.008 3.576 0.00 0.00 H+0 HETATM 54 H UNK 0 8.609 -0.741 2.769 0.00 0.00 H+0 HETATM 55 H UNK 0 8.411 1.113 2.906 0.00 0.00 H+0 HETATM 56 H UNK 0 5.262 -0.258 2.570 0.00 0.00 H+0 HETATM 57 H UNK 0 5.347 2.202 1.218 0.00 0.00 H+0 HETATM 58 H UNK 0 4.947 0.837 -0.293 0.00 0.00 H+0 HETATM 59 H UNK 0 4.918 -1.419 -1.043 0.00 0.00 H+0 HETATM 60 H UNK 0 4.026 -1.953 0.378 0.00 0.00 H+0 HETATM 61 H UNK 0 5.772 -1.836 0.559 0.00 0.00 H+0 HETATM 62 H UNK 0 2.887 -0.326 1.678 0.00 0.00 H+0 HETATM 63 H UNK 0 2.968 1.719 -0.535 0.00 0.00 H+0 HETATM 64 H UNK 0 0.827 0.802 1.549 0.00 0.00 H+0 HETATM 65 H UNK 0 0.941 2.411 0.816 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.863 1.337 -0.443 0.00 0.00 H+0 HETATM 67 H UNK 0 0.576 1.665 -1.383 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.313 -0.407 -2.044 0.00 0.00 H+0 HETATM 69 H UNK 0 1.988 -1.442 -1.033 0.00 0.00 H+0 HETATM 70 H UNK 0 0.407 -1.614 0.695 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.657 -3.604 -0.806 0.00 0.00 H+0 HETATM 72 H UNK 0 1.027 -3.174 -0.651 0.00 0.00 H+0 HETATM 73 H UNK 0 0.236 -2.593 -2.094 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.861 -2.193 0.914 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.477 -0.440 2.041 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.257 -0.452 -1.534 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.052 -2.517 -2.405 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.949 -3.335 -1.016 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.789 -2.385 -2.232 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.862 0.502 -0.350 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.140 -0.241 -2.418 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.074 -2.277 0.460 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.590 -1.739 2.252 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.158 -1.153 2.752 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.041 0.057 2.172 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.614 -0.625 -0.610 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.298 1.964 1.895 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.425 3.258 0.216 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.456 1.831 -1.673 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.270 1.648 -1.683 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.512 3.260 -2.113 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.181 4.838 -1.450 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.435 1.363 1.150 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.811 0.327 -0.222 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.118 0.044 2.749 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.391 -0.959 1.856 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.862 -1.806 2.111 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.017 -1.907 -0.640 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.993 -2.512 0.770 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.375 -3.249 0.380 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 46 47 CONECT 4 3 5 6 48 CONECT 5 4 49 50 51 CONECT 6 4 7 52 CONECT 7 6 8 9 CONECT 8 7 53 54 55 CONECT 9 7 10 11 56 CONECT 10 9 57 CONECT 11 9 12 13 58 CONECT 12 11 59 60 61 CONECT 13 11 14 62 CONECT 14 13 15 63 CONECT 15 14 16 64 65 CONECT 16 15 17 66 67 CONECT 17 16 18 19 68 CONECT 18 17 69 CONECT 19 17 20 21 70 CONECT 20 19 71 72 73 CONECT 21 19 22 23 74 CONECT 22 21 75 CONECT 23 21 24 25 76 CONECT 24 23 77 78 79 CONECT 25 23 26 27 80 CONECT 26 25 81 CONECT 27 25 28 29 82 CONECT 28 27 83 84 85 CONECT 29 27 30 39 86 CONECT 30 29 31 CONECT 31 30 32 37 87 CONECT 32 31 33 34 88 CONECT 33 32 89 90 91 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 92 CONECT 37 31 38 93 94 CONECT 38 37 39 95 96 CONECT 39 38 40 29 97 CONECT 40 39 98 99 100 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 3 CONECT 48 4 CONECT 49 5 CONECT 50 5 CONECT 51 5 CONECT 52 6 CONECT 53 8 CONECT 54 8 CONECT 55 8 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 12 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 20 CONECT 73 20 CONECT 74 21 CONECT 75 22 CONECT 76 23 CONECT 77 24 CONECT 78 24 CONECT 79 24 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 28 CONECT 84 28 CONECT 85 28 CONECT 86 29 CONECT 87 31 CONECT 88 32 CONECT 89 33 CONECT 90 33 CONECT 91 33 CONECT 92 36 CONECT 93 37 CONECT 94 37 CONECT 95 38 CONECT 96 38 CONECT 97 39 CONECT 98 40 CONECT 99 40 CONECT 100 40 MASTER 0 0 0 0 0 0 0 0 100 0 200 0 END SMILES for NP0021855 (Griseochelin)[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0021855 (Griseochelin)InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20+,21-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-/m1/s1 3D Structure for NP0021855 (Griseochelin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H60O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 568.8360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 568.43390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(2R,5R,6R)-5-methyl-6-[(2R,3R,4R,5R,6S,7R,10E,12S,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(C)\C=C(/C)C(O)C(C)\C=C\CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(CCC1C)C(C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XMCIULDTDFJACK-YADMGGFDSA-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 | NPA014465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4943100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6438636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|