Showing NP-Card for Gibbosicolid G (NP0020120)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:36:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gibbosicolid G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gibbosicolid G is found in Ganoderma gibbosum. It was first documented in 2019 (PMID: 31310122). Based on a literature review very few articles have been published on methyl 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-{1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl}-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-10-yl]propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020120 (Gibbosicolid G)Mrv1652307042107503D 80 84 0 0 0 0 999 V2000 -5.5825 0.4416 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.5941 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -1.8957 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.7222 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8361 -1.7714 1.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7546 -2.3796 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -2.1738 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.4458 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 -0.0527 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.8654 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.5217 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 1.3776 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.9443 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1077 -1.3637 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3248 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8047 -1.4483 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5171 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.7072 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 0.3673 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1636 1.7086 -0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5730 1.7791 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2054 3.1333 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 0.7087 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 0.2540 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.2243 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -2.6613 -1.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8933 -2.9339 -1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3512 -3.6697 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.5550 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4579 -0.8780 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.5124 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6099 1.2171 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.2787 -1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1031 1.8827 -1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7612 3.0146 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 3.6578 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.4516 -1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 4.5326 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 0.3675 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 1.4066 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -2.3330 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.6089 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -1.6332 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.1969 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.5144 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.2813 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -3.4501 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.9084 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -2.4184 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.1048 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.6692 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.5777 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.8327 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -3.4150 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.1585 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -0.8648 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 0.4238 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 2.5147 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.7967 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.5500 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 3.7242 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 2.9974 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 3.6323 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.4554 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.5419 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5383 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -4.1304 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0304 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.6496 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.5454 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.1361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 0.6481 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 2.2583 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.1332 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.6316 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.1168 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 2.3063 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 5.4337 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7101 4.2423 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 4.7710 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 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 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 9 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 31 4 1 0 0 0 0 8 6 1 0 0 0 0 29 13 1 0 0 0 0 29 8 1 0 0 0 0 25 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 6 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 6 0 0 0 10 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 6 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 1 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 1 0 0 0 28 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END 3D MOL for NP0020120 (Gibbosicolid G)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -5.5825 0.4416 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.5941 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -1.8957 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.7222 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8361 -1.7714 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -2.3796 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -2.1738 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.4458 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 -0.0527 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.8654 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.5217 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 1.3776 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.9443 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1077 -1.3637 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3248 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8047 -1.4483 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5171 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.7072 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 0.3673 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1636 1.7086 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 1.7791 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2054 3.1333 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 0.7087 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 0.2540 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.2243 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -2.6613 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -2.9339 -1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3512 -3.6697 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.5550 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4579 -0.8780 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.5124 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6099 1.2171 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.2787 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.8827 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 3.0146 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 3.6578 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.4516 -1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 4.5326 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 0.3675 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 1.4066 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -2.3330 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.6089 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -1.6332 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.1969 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.5144 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.2813 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -3.4501 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.9084 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -2.4184 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.1048 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.6692 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.5777 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.8327 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -3.4150 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.1585 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -0.8648 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 0.4238 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 2.5147 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.7967 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.5500 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 3.7242 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 2.9974 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 3.6323 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.4554 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.5419 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5383 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -4.1304 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0304 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.6496 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.5454 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.1361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 0.6481 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 2.2583 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.1332 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.6316 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.1168 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 2.3063 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 5.4337 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7101 4.2423 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 4.7710 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 9 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 31 4 1 0 8 6 1 0 29 13 1 0 29 8 1 0 25 19 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 6 5 45 1 0 5 46 1 0 6 47 1 6 10 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 6 17 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 20 59 1 0 21 60 1 1 22 61 1 0 22 62 1 0 22 63 1 0 26 64 1 0 26 65 1 0 27 66 1 1 28 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 M END 3D SDF for NP0020120 (Gibbosicolid G)Mrv1652307042107503D 80 84 0 0 0 0 999 V2000 -5.5825 0.4416 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.5941 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -1.8957 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.7222 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8361 -1.7714 1.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7546 -2.3796 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -2.1738 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.4458 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 -0.0527 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.8654 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.5217 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 1.3776 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.9443 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1077 -1.3637 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3248 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8047 -1.4483 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5171 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.7072 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 0.3673 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1636 1.7086 -0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5730 1.7791 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2054 3.1333 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 0.7087 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 0.2540 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.2243 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -2.6613 -1.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8933 -2.9339 -1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3512 -3.6697 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.5550 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4579 -0.8780 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.5124 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6099 1.2171 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.2787 -1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1031 1.8827 -1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7612 3.0146 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 3.6578 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.4516 -1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 4.5326 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 0.3675 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 1.4066 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -2.3330 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.6089 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -1.6332 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.1969 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.5144 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.2813 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -3.4501 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.9084 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -2.4184 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.1048 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.6692 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.5777 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.8327 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -3.4150 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.1585 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -0.8648 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 0.4238 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 2.5147 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.7967 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.5500 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 3.7242 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 2.9974 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 3.6323 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.4554 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.5419 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5383 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -4.1304 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0304 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.6496 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.5454 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.1361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 0.6481 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 2.2583 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.1332 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.6316 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.1168 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 2.3063 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 5.4337 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7101 4.2423 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 4.7710 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 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 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 9 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 31 4 1 0 0 0 0 8 6 1 0 0 0 0 29 13 1 0 0 0 0 29 8 1 0 0 0 0 25 19 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 6 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 6 0 0 0 10 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 6 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 1 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 1 0 0 0 28 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > <DATABASE_ID> NP0020120 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])(C(=C(\[H])[C@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])\C([H])([H])[H])[C@]2(C(=O)C([H])=C3[C@@]4(O[C@]4([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H42O7/c1-16(2)20-14-25-31(38-25)22(28(20,5)10-9-26(34)36-8)15-23(32)29(6)21(13-24(33)30(29,31)7)17(3)11-19-12-18(4)27(35)37-19/h11,15,18-21,24-25,33H,1,9-10,12-14H2,2-8H3/b17-11-/t18-,19-,20-,21+,24-,25+,28-,29-,30+,31-/m0/s1 > <INCHI_KEY> XMYLZWSISVUIGW-PYGZSJEDSA-N > <FORMULA> C31H42O7 > <MOLECULAR_WEIGHT> 526.67 > <EXACT_MASS> 526.293053692 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 58.68936535073338 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1Z)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoate > <ALOGPS_LOGP> 4.45 > <JCHEM_LOGP> 3.9818391933333332 > <ALOGPS_LOGS> -5.58 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.552656391530402 > <JCHEM_PKA_STRONGEST_BASIC> -2.9944680943446027 > <JCHEM_POLAR_SURFACE_AREA> 102.43000000000002 > <JCHEM_REFRACTIVITY> 142.56140000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.40e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1Z)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020120 (Gibbosicolid G)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -5.5825 0.4416 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.5941 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -1.8957 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.7222 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8361 -1.7714 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -2.3796 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -2.1738 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.4458 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 -0.0527 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.8654 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.5217 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 1.3776 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.9443 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1077 -1.3637 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3248 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8047 -1.4483 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5171 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.7072 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 0.3673 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1636 1.7086 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 1.7791 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2054 3.1333 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 0.7087 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 0.2540 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 0.2243 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -2.6613 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -2.9339 -1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3512 -3.6697 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.5550 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4579 -0.8780 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.5124 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6099 1.2171 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 1.2787 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.8827 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 3.0146 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 3.6578 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.4516 -1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 4.5326 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 0.3675 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 1.4066 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -2.3330 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.6089 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -1.6332 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.1969 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.5144 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.2813 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -3.4501 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.9084 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -2.4184 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.1048 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.6692 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.5777 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.8327 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -3.4150 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.1585 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -0.8648 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 0.4238 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 2.5147 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.7967 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.5500 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 3.7242 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 2.9974 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 3.6323 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -3.4554 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.5419 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5383 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -4.1304 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0304 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.6496 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.5454 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.1361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 0.6481 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 2.2583 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.1332 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.6316 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 1.1168 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 2.3063 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 5.4337 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7101 4.2423 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 4.7710 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 9 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 31 4 1 0 8 6 1 0 29 13 1 0 29 8 1 0 25 19 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 6 5 45 1 0 5 46 1 0 6 47 1 6 10 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 6 17 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 20 59 1 0 21 60 1 1 22 61 1 0 22 62 1 0 22 63 1 0 26 64 1 0 26 65 1 0 27 66 1 1 28 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 38 78 1 0 38 79 1 0 38 80 1 0 M END PDB for NP0020120 (Gibbosicolid G)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 -5.582 0.442 1.209 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.938 -0.594 0.778 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.741 -1.896 0.768 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.573 -0.722 0.280 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.836 -1.771 1.171 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.755 -2.380 0.304 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.953 -2.174 -1.153 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.024 -1.446 -0.379 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.294 -0.053 -0.029 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.355 0.865 0.138 0.00 0.00 C+0 HETATM 11 C UNK 0 1.070 0.522 -0.024 0.00 0.00 C+0 HETATM 12 O UNK 0 1.939 1.378 -0.215 0.00 0.00 O+0 HETATM 13 C UNK 0 1.358 -0.944 0.065 0.00 0.00 C+0 HETATM 14 C UNK 0 1.108 -1.364 1.459 0.00 0.00 C+0 HETATM 15 C UNK 0 2.643 -1.325 -0.561 0.00 0.00 C+0 HETATM 16 C UNK 0 3.805 -1.448 0.333 0.00 0.00 C+0 HETATM 17 C UNK 0 3.825 -2.517 1.400 0.00 0.00 C+0 HETATM 18 C UNK 0 4.883 -0.707 0.274 0.00 0.00 C+0 HETATM 19 C UNK 0 5.088 0.367 -0.708 0.00 0.00 C+0 HETATM 20 C UNK 0 5.164 1.709 -0.011 0.00 0.00 C+0 HETATM 21 C UNK 0 6.573 1.779 0.493 0.00 0.00 C+0 HETATM 22 C UNK 0 7.205 3.133 0.228 0.00 0.00 C+0 HETATM 23 C UNK 0 7.282 0.709 -0.216 0.00 0.00 C+0 HETATM 24 O UNK 0 8.449 0.254 -0.008 0.00 0.00 O+0 HETATM 25 O UNK 0 6.443 0.224 -1.219 0.00 0.00 O+0 HETATM 26 C UNK 0 2.383 -2.661 -1.293 0.00 0.00 C+0 HETATM 27 C UNK 0 0.893 -2.934 -1.059 0.00 0.00 C+0 HETATM 28 O UNK 0 0.351 -3.670 -2.100 0.00 0.00 O+0 HETATM 29 C UNK 0 0.360 -1.555 -0.933 0.00 0.00 C+0 HETATM 30 C UNK 0 0.458 -0.878 -2.271 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.732 0.512 0.174 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.610 1.217 1.486 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.898 1.279 -1.066 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.103 1.883 -1.572 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.761 3.015 -0.918 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.318 3.658 0.032 0.00 0.00 O+0 HETATM 37 O UNK 0 -6.030 3.452 -1.386 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.667 4.533 -0.767 0.00 0.00 C+0 HETATM 39 H UNK 0 -6.611 0.368 1.529 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.136 1.407 1.283 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.774 -2.333 1.779 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.337 -2.609 0.041 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.755 -1.633 0.426 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.593 -1.197 -0.726 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.555 -2.514 1.531 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.351 -1.281 2.016 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.581 -3.450 0.480 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.546 1.908 0.390 0.00 0.00 H+0 HETATM 49 H UNK 0 1.225 -2.418 1.699 0.00 0.00 H+0 HETATM 50 H UNK 0 0.039 -1.105 1.699 0.00 0.00 H+0 HETATM 51 H UNK 0 1.687 -0.669 2.122 0.00 0.00 H+0 HETATM 52 H UNK 0 2.831 -0.578 -1.377 0.00 0.00 H+0 HETATM 53 H UNK 0 4.903 -2.833 1.548 0.00 0.00 H+0 HETATM 54 H UNK 0 3.279 -3.415 1.128 0.00 0.00 H+0 HETATM 55 H UNK 0 3.501 -2.159 2.379 0.00 0.00 H+0 HETATM 56 H UNK 0 5.709 -0.865 0.983 0.00 0.00 H+0 HETATM 57 H UNK 0 4.410 0.424 -1.545 0.00 0.00 H+0 HETATM 58 H UNK 0 5.023 2.515 -0.777 0.00 0.00 H+0 HETATM 59 H UNK 0 4.430 1.797 0.826 0.00 0.00 H+0 HETATM 60 H UNK 0 6.612 1.550 1.581 0.00 0.00 H+0 HETATM 61 H UNK 0 6.527 3.724 -0.425 0.00 0.00 H+0 HETATM 62 H UNK 0 8.201 2.997 -0.266 0.00 0.00 H+0 HETATM 63 H UNK 0 7.343 3.632 1.197 0.00 0.00 H+0 HETATM 64 H UNK 0 3.009 -3.455 -0.891 0.00 0.00 H+0 HETATM 65 H UNK 0 2.506 -2.542 -2.384 0.00 0.00 H+0 HETATM 66 H UNK 0 0.840 -3.538 -0.129 0.00 0.00 H+0 HETATM 67 H UNK 0 1.098 -4.130 -2.559 0.00 0.00 H+0 HETATM 68 H UNK 0 1.065 0.030 -2.236 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.582 -0.650 -2.635 0.00 0.00 H+0 HETATM 70 H UNK 0 0.876 -1.545 -3.064 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.550 1.136 1.922 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.193 0.648 2.266 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.849 2.258 1.543 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.115 2.133 -1.004 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.470 0.632 -1.926 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.887 1.117 -1.907 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.824 2.306 -2.613 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.654 5.434 -1.420 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.710 4.242 -0.483 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.149 4.771 0.174 0.00 0.00 H+0 CONECT 1 2 39 40 CONECT 2 1 3 4 CONECT 3 2 41 42 43 CONECT 4 2 5 31 44 CONECT 5 4 6 45 46 CONECT 6 5 7 8 47 CONECT 7 6 8 CONECT 8 7 9 6 29 CONECT 9 8 10 31 CONECT 10 9 11 48 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 29 CONECT 14 13 49 50 51 CONECT 15 13 16 26 52 CONECT 16 15 17 18 CONECT 17 16 53 54 55 CONECT 18 16 19 56 CONECT 19 18 20 25 57 CONECT 20 19 21 58 59 CONECT 21 20 22 23 60 CONECT 22 21 61 62 63 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 19 CONECT 26 15 27 64 65 CONECT 27 26 28 29 66 CONECT 28 27 67 CONECT 29 27 30 13 8 CONECT 30 29 68 69 70 CONECT 31 9 32 33 4 CONECT 32 31 71 72 73 CONECT 33 31 34 74 75 CONECT 34 33 35 76 77 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 78 79 80 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 6 CONECT 48 10 CONECT 49 14 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 17 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 28 CONECT 68 30 CONECT 69 30 CONECT 70 30 CONECT 71 32 CONECT 72 32 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 34 CONECT 78 38 CONECT 79 38 CONECT 80 38 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0020120 (Gibbosicolid G)[H]O[C@@]1([H])C([H])([H])[C@]([H])(C(=C(\[H])[C@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C2([H])[H])\C([H])([H])[H])[C@]2(C(=O)C([H])=C3[C@@]4(O[C@]4([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])[H] INCHI for NP0020120 (Gibbosicolid G)InChI=1S/C31H42O7/c1-16(2)20-14-25-31(38-25)22(28(20,5)10-9-26(34)36-8)15-23(32)29(6)21(13-24(33)30(29,31)7)17(3)11-19-12-18(4)27(35)37-19/h11,15,18-21,24-25,33H,1,9-10,12-14H2,2-8H3/b17-11-/t18-,19-,20-,21+,24-,25+,28-,29-,30+,31-/m0/s1 3D Structure for NP0020120 (Gibbosicolid G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 526.6700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 526.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1Z)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1Z)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC[C@@]1(C)[C@@H](C[C@H]2O[C@@]22C1=CC(=O)[C@]1(C)[C@H](C[C@H](O)[C@@]21C)C(C)=C[C@H]1C[C@H](C)C(=O)O1)C(C)=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H42O7/c1-16(2)20-14-25-31(38-25)22(28(20,5)10-9-26(34)36-8)15-23(32)29(6)21(13-24(33)30(29,31)7)17(3)11-19-12-18(4)27(35)37-19/h11,15,18-21,24-25,33H,1,9-10,12-14H2,2-8H3/t18-,19-,20-,21+,24-,25+,28-,29-,30+,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XMYLZWSISVUIGW-PYGZSJEDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA025436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145721199 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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