Showing NP-Card for Yanuthone E (NP0003481)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:43:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Yanuthone E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Yanuthone E is found in Aspergillus niger. It was first documented in 2000 (PMID: 11031048). Based on a literature review very few articles have been published on [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]Hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003481 (Yanuthone E)Mrv1652307012117093D 78 79 0 0 0 0 999 V2000 -9.6253 2.1134 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 1.2537 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 0.1527 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 1.7423 0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5206 2.2437 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3315 3.3988 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 2.8163 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 1.1706 -1.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4588 0.0651 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.9543 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.1539 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -0.6099 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5406 -0.9021 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.4867 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.7613 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 0.1185 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.1695 -0.7903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6358 -3.1700 0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0146 -2.8345 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.6614 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -4.9435 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -3.4998 0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9106 -2.2862 1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7234 -1.0869 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.0793 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.2752 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.1712 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9823 2.3251 0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3724 1.8149 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 2.3742 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 3.4947 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 1.8772 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.3960 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.6300 -1.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3846 -1.6324 -1.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1940 -0.7153 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 3.0716 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 1.5992 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 2.2971 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.9742 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 2.6094 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 3.0802 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 4.0866 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 3.9438 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 2.6187 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 0.6636 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 1.5388 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.1597 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -1.6459 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.0363 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -3.0945 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.2113 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.9149 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -5.4935 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -4.7519 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.4950 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.4478 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -3.5710 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.4194 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.1607 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.1746 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0903 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -0.2723 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.3641 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.8360 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 1.4525 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 2.7241 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1339 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 0.9995 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 3.2063 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 3.8723 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 4.3252 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 0.7528 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 2.2005 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 2.2725 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -3.7053 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -2.2237 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.7286 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 28 29 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 33 1 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 35 13 1 0 0 0 0 34 17 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 4 40 1 0 0 0 0 4 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 14 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 1 0 0 0 35 77 1 6 0 0 0 36 78 1 0 0 0 0 M END 3D MOL for NP0003481 (Yanuthone E)RDKit 3D 78 79 0 0 0 0 0 0 0 0999 V2000 -9.6253 2.1134 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 1.2537 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 0.1527 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 1.7423 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 2.2437 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3315 3.3988 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 2.8163 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 1.1706 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 0.0651 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.9543 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.1539 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -0.6099 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.9021 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.4867 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.7613 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 0.1185 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.1695 -0.7903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6358 -3.1700 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.8345 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.6614 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -4.9435 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -3.4998 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -2.2862 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -1.0869 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.0793 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.2752 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.1712 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 2.3251 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 1.8149 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 2.3742 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 3.4947 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 1.8772 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.3960 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.6300 -1.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3846 -1.6324 -1.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1940 -0.7153 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 3.0716 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 1.5992 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 2.2971 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.9742 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 2.6094 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 3.0802 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 4.0866 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 3.9438 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 2.6187 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 0.6636 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 1.5388 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.1597 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -1.6459 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.0363 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -3.0945 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.2113 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.9149 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -5.4935 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -4.7519 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.4950 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.4478 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -3.5710 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.4194 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.1607 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.1746 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0903 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -0.2723 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.3641 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.8360 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 1.4525 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 2.7241 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1339 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 0.9995 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 3.2063 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 3.8723 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 4.3252 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 0.7528 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 2.2005 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 2.2725 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -3.7053 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -2.2237 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.7286 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 1 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 17 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 13 1 0 34 17 1 0 1 37 1 0 1 38 1 0 1 39 1 0 4 40 1 0 4 41 1 0 6 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 12 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 21 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 34 76 1 1 35 77 1 6 36 78 1 0 M END 3D SDF for NP0003481 (Yanuthone E)Mrv1652307012117093D 78 79 0 0 0 0 999 V2000 -9.6253 2.1134 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 1.2537 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 0.1527 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 1.7423 0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5206 2.2437 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3315 3.3988 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 2.8163 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 1.1706 -1.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4588 0.0651 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.9543 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.1539 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -0.6099 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5406 -0.9021 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.4867 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.7613 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 0.1185 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.1695 -0.7903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6358 -3.1700 0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0146 -2.8345 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.6614 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -4.9435 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -3.4998 0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9106 -2.2862 1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7234 -1.0869 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.0793 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.2752 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.1712 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9823 2.3251 0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3724 1.8149 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 2.3742 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 3.4947 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 1.8772 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.3960 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.6300 -1.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3846 -1.6324 -1.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1940 -0.7153 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 3.0716 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 1.5992 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 2.2971 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.9742 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 2.6094 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 3.0802 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 4.0866 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 3.9438 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 2.6187 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 0.6636 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 1.5388 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.1597 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -1.6459 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.0363 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -3.0945 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.2113 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.9149 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -5.4935 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -4.7519 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.4950 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.4478 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -3.5710 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.4194 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.1607 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.1746 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0903 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -0.2723 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.3641 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.8360 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 1.4525 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 2.7241 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1339 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 0.9995 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 3.2063 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 3.8723 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 4.3252 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 0.7528 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 2.2005 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 2.2725 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -3.7053 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -2.2237 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.7286 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 28 29 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 33 1 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 35 13 1 0 0 0 0 34 17 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 4 40 1 0 0 0 0 4 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 14 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 1 0 0 0 35 77 1 6 0 0 0 36 78 1 0 0 0 0 M END > <DATABASE_ID> NP0003481 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C(=C([H])C(=O)[C@@]2(O[C@]12[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28-,29+/m1/s1 > <INCHI_KEY> MNXQOIADDWQXHH-FYRVNETASA-N > <FORMULA> C29H42O7 > <MOLECULAR_WEIGHT> 502.648 > <EXACT_MASS> 502.293053692 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 56.29590721758149 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3R)-3-hydroxy-3-methyl-5-oxohexanoate > <ALOGPS_LOGP> 3.79 > <JCHEM_LOGP> 4.036494949333336 > <ALOGPS_LOGS> -5.24 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.615723535593538 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.080611233324348 > <JCHEM_PKA_STRONGEST_BASIC> -2.971064026391373 > <JCHEM_POLAR_SURFACE_AREA> 113.42999999999999 > <JCHEM_REFRACTIVITY> 141.5882 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.89e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3R)-3-hydroxy-3-methyl-5-oxohexanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003481 (Yanuthone E)RDKit 3D 78 79 0 0 0 0 0 0 0 0999 V2000 -9.6253 2.1134 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5044 1.2537 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 0.1527 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 1.7423 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 2.2437 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3315 3.3988 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 2.8163 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 1.1706 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 0.0651 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.9543 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.1539 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -0.6099 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.9021 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.4867 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.7613 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 0.1185 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.1695 -0.7903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6358 -3.1700 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.8345 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.6614 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -4.9435 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -3.4998 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -2.2862 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -1.0869 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.0793 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.2752 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.1712 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 2.3251 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 1.8149 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 2.3742 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 3.4947 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 1.8772 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.3960 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.6300 -1.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3846 -1.6324 -1.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1940 -0.7153 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 3.0716 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1681 1.5992 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 2.2971 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.9742 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 2.6094 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 3.0802 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 4.0866 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 3.9438 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 2.6187 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 0.6636 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 1.5388 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.1597 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -1.6459 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.0363 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -3.0945 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.2113 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.9149 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -5.4935 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -4.7519 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -5.4950 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.4478 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -3.5710 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.4194 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.1607 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -1.1746 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0903 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -0.2723 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.3641 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.8360 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 1.4525 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 2.7241 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 3.1339 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 0.9995 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 3.2063 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 3.8723 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 4.3252 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 0.7528 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 2.2005 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 2.2725 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -3.7053 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -2.2237 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.7286 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 1 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 17 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 13 1 0 34 17 1 0 1 37 1 0 1 38 1 0 1 39 1 0 4 40 1 0 4 41 1 0 6 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 12 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 21 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 34 76 1 1 35 77 1 6 36 78 1 0 M END PDB for NP0003481 (Yanuthone E)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 -9.625 2.113 0.801 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.504 1.254 0.398 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.668 0.153 -0.077 0.00 0.00 O+0 HETATM 4 C UNK 0 -7.106 1.742 0.574 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.521 2.244 -0.716 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.332 3.399 -1.285 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.275 2.816 -0.375 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.380 1.171 -1.731 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.459 0.065 -1.270 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.430 -0.954 -1.996 0.00 0.00 O+0 HETATM 11 O UNK 0 -4.720 0.154 -0.171 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.840 -0.610 0.468 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.541 -0.902 -0.223 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.401 -0.487 0.379 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.142 -0.761 -0.273 0.00 0.00 C+0 HETATM 16 O UNK 0 0.711 0.119 -0.372 0.00 0.00 O+0 HETATM 17 C UNK 0 0.005 -2.170 -0.790 0.00 0.00 C+0 HETATM 18 C UNK 0 0.636 -3.170 0.143 0.00 0.00 C+0 HETATM 19 C UNK 0 2.015 -2.834 0.550 0.00 0.00 C+0 HETATM 20 C UNK 0 3.009 -3.661 0.323 0.00 0.00 C+0 HETATM 21 C UNK 0 2.620 -4.944 -0.372 0.00 0.00 C+0 HETATM 22 C UNK 0 4.408 -3.500 0.656 0.00 0.00 C+0 HETATM 23 C UNK 0 4.911 -2.286 1.314 0.00 0.00 C+0 HETATM 24 C UNK 0 4.723 -1.087 0.499 0.00 0.00 C+0 HETATM 25 C UNK 0 4.226 0.079 0.872 0.00 0.00 C+0 HETATM 26 C UNK 0 3.787 0.275 2.255 0.00 0.00 C+0 HETATM 27 C UNK 0 4.136 1.171 -0.149 0.00 0.00 C+0 HETATM 28 C UNK 0 4.982 2.325 0.343 0.00 0.00 C+0 HETATM 29 C UNK 0 6.372 1.815 0.487 0.00 0.00 C+0 HETATM 30 C UNK 0 7.334 2.374 -0.214 0.00 0.00 C+0 HETATM 31 C UNK 0 7.051 3.495 -1.136 0.00 0.00 C+0 HETATM 32 C UNK 0 8.725 1.877 -0.080 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.104 -2.396 -2.130 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.270 -2.630 -1.399 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.385 -1.632 -1.483 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.194 -0.715 -2.525 0.00 0.00 O+0 HETATM 37 H UNK 0 -9.253 3.072 1.252 0.00 0.00 H+0 HETATM 38 H UNK 0 -10.168 1.599 1.629 0.00 0.00 H+0 HETATM 39 H UNK 0 -10.264 2.297 -0.086 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.461 0.974 1.005 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.084 2.609 1.293 0.00 0.00 H+0 HETATM 42 H UNK 0 -8.250 3.080 -1.777 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.507 4.087 -0.425 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.665 3.944 -1.984 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.002 2.619 0.545 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.344 0.664 -1.927 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.022 1.539 -2.711 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.592 -0.160 1.461 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.284 -1.646 0.744 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.499 0.036 1.314 0.00 0.00 H+0 HETATM 51 H UNK 0 0.022 -3.095 1.093 0.00 0.00 H+0 HETATM 52 H UNK 0 0.484 -4.211 -0.183 0.00 0.00 H+0 HETATM 53 H UNK 0 2.205 -1.915 1.036 0.00 0.00 H+0 HETATM 54 H UNK 0 1.976 -5.494 0.332 0.00 0.00 H+0 HETATM 55 H UNK 0 2.079 -4.752 -1.315 0.00 0.00 H+0 HETATM 56 H UNK 0 3.534 -5.495 -0.659 0.00 0.00 H+0 HETATM 57 H UNK 0 4.783 -4.448 1.166 0.00 0.00 H+0 HETATM 58 H UNK 0 4.972 -3.571 -0.342 0.00 0.00 H+0 HETATM 59 H UNK 0 6.029 -2.419 1.438 0.00 0.00 H+0 HETATM 60 H UNK 0 4.561 -2.161 2.368 0.00 0.00 H+0 HETATM 61 H UNK 0 5.038 -1.175 -0.556 0.00 0.00 H+0 HETATM 62 H UNK 0 2.757 -0.090 2.378 0.00 0.00 H+0 HETATM 63 H UNK 0 4.424 -0.272 3.003 0.00 0.00 H+0 HETATM 64 H UNK 0 3.784 1.364 2.501 0.00 0.00 H+0 HETATM 65 H UNK 0 4.519 0.836 -1.114 0.00 0.00 H+0 HETATM 66 H UNK 0 3.071 1.452 -0.246 0.00 0.00 H+0 HETATM 67 H UNK 0 4.633 2.724 1.305 0.00 0.00 H+0 HETATM 68 H UNK 0 4.963 3.134 -0.437 0.00 0.00 H+0 HETATM 69 H UNK 0 6.611 1.000 1.150 0.00 0.00 H+0 HETATM 70 H UNK 0 6.348 3.206 -1.945 0.00 0.00 H+0 HETATM 71 H UNK 0 7.986 3.872 -1.597 0.00 0.00 H+0 HETATM 72 H UNK 0 6.612 4.325 -0.537 0.00 0.00 H+0 HETATM 73 H UNK 0 8.742 0.753 -0.081 0.00 0.00 H+0 HETATM 74 H UNK 0 9.138 2.200 0.905 0.00 0.00 H+0 HETATM 75 H UNK 0 9.409 2.272 -0.844 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.535 -3.705 -1.356 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.288 -2.224 -1.777 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.221 -0.729 -2.715 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 40 41 CONECT 5 4 6 7 8 CONECT 6 5 42 43 44 CONECT 7 5 45 CONECT 8 5 9 46 47 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 48 49 CONECT 13 12 14 35 CONECT 14 13 15 50 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 33 34 CONECT 18 17 19 51 52 CONECT 19 18 20 53 CONECT 20 19 21 22 CONECT 21 20 54 55 56 CONECT 22 20 23 57 58 CONECT 23 22 24 59 60 CONECT 24 23 25 61 CONECT 25 24 26 27 CONECT 26 25 62 63 64 CONECT 27 25 28 65 66 CONECT 28 27 29 67 68 CONECT 29 28 30 69 CONECT 30 29 31 32 CONECT 31 30 70 71 72 CONECT 32 30 73 74 75 CONECT 33 17 34 CONECT 34 33 35 17 76 CONECT 35 34 36 13 77 CONECT 36 35 78 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 4 CONECT 41 4 CONECT 42 6 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 12 CONECT 49 12 CONECT 50 14 CONECT 51 18 CONECT 52 18 CONECT 53 19 CONECT 54 21 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 32 CONECT 75 32 CONECT 76 34 CONECT 77 35 CONECT 78 36 MASTER 0 0 0 0 0 0 0 0 78 0 158 0 END SMILES for NP0003481 (Yanuthone E)[H]O[C@]1([H])C(=C([H])C(=O)[C@@]2(O[C@]12[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] INCHI for NP0003481 (Yanuthone E)InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28-,29+/m1/s1 3D Structure for NP0003481 (Yanuthone E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3R)-3-hydroxy-3-methyl-5-oxohexanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3R)-3-hydroxy-3-methyl-5-oxohexanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)CC(C)(O)CC(=O)OCC1=CC(=O)C2(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28?,29?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MNXQOIADDWQXHH-FYRVNETASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA012409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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