Showing NP-Card for Asperphenalenone C (NP0017063)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:52:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Asperphenalenone C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Asperphenalenone C is found in Aspergillus. It was first documented in 2017 (PMID: 29016131). Based on a literature review very few articles have been published on (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-2-yl]dodeca-2,6,10-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017063 (Asperphenalenone C)Mrv1652307042107243D 89 91 0 0 0 0 999 V2000 -2.8525 -0.5187 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.4992 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.3049 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.9003 1.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1459 -1.7561 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9811 -1.1182 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.0057 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -1.6013 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.9939 -2.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3132 -0.4294 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8969 0.5244 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.3316 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.5915 -3.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 0.7093 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 1.7720 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.5214 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 2.0855 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.4047 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3605 1.7788 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 0.3481 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 -0.3795 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 0.0003 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -1.4398 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -2.1995 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.7876 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.8527 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.0684 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -0.0073 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.4429 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.5948 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.7773 1.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1704 1.6611 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2418 0.9136 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 1.5016 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 0.6135 2.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6445 0.7612 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5136 0.3350 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5447 1.0497 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 -1.1263 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4315 -1.9330 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.3478 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -1.6510 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 2.9199 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 3.8107 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.4099 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.8599 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -0.0403 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -1.3746 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.0934 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.6184 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -1.5807 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -2.6338 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -2.2341 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 0.9255 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -0.2304 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.1163 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -2.4425 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7865 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1602 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 0.1982 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 2.4490 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 2.9191 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6832 2.6580 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 2.1957 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1385 1.0208 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.4051 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -1.7634 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -2.3541 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1128 -3.2367 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -3.4136 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.3016 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.4506 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 2.6062 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.0511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -0.1843 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.4357 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 0.9869 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 0.1221 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0904 1.7738 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4893 0.6716 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8188 1.3594 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3345 -1.3260 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -2.4067 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7357 -2.7441 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -1.4095 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0822 -2.2870 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 -0.5183 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -2.5329 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 3.6224 3.0321 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 3 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 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 29 10 1 0 0 0 0 28 14 2 0 0 0 0 28 20 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 11 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 26 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 33 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 6 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 45 89 1 0 0 0 0 M END 3D MOL for NP0017063 (Asperphenalenone C)RDKit 3D 89 91 0 0 0 0 0 0 0 0999 V2000 -2.8525 -0.5187 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.4992 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.3049 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.9003 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 -1.7561 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -1.1182 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.0057 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -1.6013 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.9939 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -0.4294 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8969 0.5244 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.3316 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.5915 -3.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 0.7093 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 1.7720 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.5214 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 2.0855 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.4047 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3605 1.7788 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 0.3481 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 -0.3795 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 0.0003 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -1.4398 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -2.1995 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.7876 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.8527 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.0684 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -0.0073 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.4429 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.5948 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.7773 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 1.6611 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 0.9136 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 1.5016 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 0.6135 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6445 0.7612 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 0.3350 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5447 1.0497 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 -1.1263 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4315 -1.9330 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.3478 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -1.6510 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 2.9199 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 3.8107 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.4099 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.8599 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -0.0403 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -1.3746 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.0934 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.6184 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -1.5807 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -2.6338 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -2.2341 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 0.9255 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -0.2304 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.1163 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -2.4425 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7865 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1602 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 0.1982 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 2.4490 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 2.9191 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6832 2.6580 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 2.1957 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1385 1.0208 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.4051 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -1.7634 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -2.3541 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1128 -3.2367 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -3.4136 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.3016 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.4506 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 2.6062 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.0511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -0.1843 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.4357 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 0.9869 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 0.1221 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0904 1.7738 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4893 0.6716 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8188 1.3594 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3345 -1.3260 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -2.4067 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7357 -2.7441 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -1.4095 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0822 -2.2870 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 -0.5183 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -2.5329 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 3.6224 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 2 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 1 34 43 1 0 43 44 2 0 43 45 1 0 29 10 1 0 28 14 2 0 28 20 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 7 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 11 60 1 0 16 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 22 66 1 0 24 67 1 0 24 68 1 0 24 69 1 0 26 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 33 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 37 80 1 6 38 81 1 0 40 82 1 0 40 83 1 0 40 84 1 0 41 85 1 0 41 86 1 0 41 87 1 0 42 88 1 0 45 89 1 0 M END 3D SDF for NP0017063 (Asperphenalenone C)Mrv1652307042107243D 89 91 0 0 0 0 999 V2000 -2.8525 -0.5187 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.4992 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.3049 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.9003 1.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1459 -1.7561 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9811 -1.1182 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.0057 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -1.6013 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.9939 -2.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3132 -0.4294 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8969 0.5244 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.3316 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.5915 -3.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 0.7093 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 1.7720 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.5214 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 2.0855 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.4047 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3605 1.7788 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 0.3481 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 -0.3795 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 0.0003 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -1.4398 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -2.1995 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.7876 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.8527 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.0684 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -0.0073 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.4429 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.5948 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.7773 1.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1704 1.6611 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2418 0.9136 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 1.5016 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 0.6135 2.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6445 0.7612 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5136 0.3350 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5447 1.0497 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 -1.1263 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4315 -1.9330 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.3478 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -1.6510 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 2.9199 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 3.8107 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.4099 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.8599 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -0.0403 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -1.3746 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.0934 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.6184 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -1.5807 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -2.6338 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -2.2341 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 0.9255 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -0.2304 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.1163 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -2.4425 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7865 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1602 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 0.1982 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 2.4490 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 2.9191 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6832 2.6580 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 2.1957 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1385 1.0208 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.4051 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -1.7634 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -2.3541 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1128 -3.2367 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -3.4136 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.3016 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.4506 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 2.6062 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.0511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -0.1843 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.4357 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 0.9869 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 0.1221 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0904 1.7738 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4893 0.6716 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8188 1.3594 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3345 -1.3260 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -2.4067 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7357 -2.7441 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -1.4095 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0822 -2.2870 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 -0.5183 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -2.5329 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 3.6224 3.0321 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 3 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 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 29 10 1 0 0 0 0 28 14 2 0 0 0 0 28 20 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 11 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 26 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 33 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 6 0 0 0 38 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 45 89 1 0 0 0 0 M END > <DATABASE_ID> NP0017063 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@]1(O[H])C(=O)C2=C3C(C(O[H])=C(C(O[H])=C3C1=O)C([H])([H])[H])=C(C([H])=C2O[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12-/t24-,35+/m1/s1 > <INCHI_KEY> UYNRJJLNBXUXOO-SVDHZREKSA-N > <FORMULA> C35H44O10 > <MOLECULAR_WEIGHT> 624.727 > <EXACT_MASS> 624.293447617 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 68.30566967585168 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-2-yl]dodeca-2,6,10-trienoic acid > <ALOGPS_LOGP> 3.86 > <JCHEM_LOGP> 6.650841962666666 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.356741618626372 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.897278865737886 > <JCHEM_PKA_STRONGEST_BASIC> -3.0892754544581678 > <JCHEM_POLAR_SURFACE_AREA> 192.81999999999996 > <JCHEM_REFRACTIVITY> 173.688 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.09e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017063 (Asperphenalenone C)RDKit 3D 89 91 0 0 0 0 0 0 0 0999 V2000 -2.8525 -0.5187 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.4992 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.3049 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.9003 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 -1.7561 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -1.1182 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.0057 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -1.6013 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.9939 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -0.4294 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8969 0.5244 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.3316 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.5915 -3.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 0.7093 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 1.7720 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 2.5214 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 2.0855 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 1.4047 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3605 1.7788 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 0.3481 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 -0.3795 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1524 0.0003 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -1.4398 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -2.1995 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.7876 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -2.8527 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.0684 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -0.0073 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.4429 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.5948 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.7773 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 1.6611 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 0.9136 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 1.5016 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 0.6135 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6445 0.7612 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 0.3350 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5447 1.0497 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3528 -1.1263 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4315 -1.9330 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.3478 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -1.6510 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 2.9199 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 3.8107 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.4099 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.8599 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -0.0403 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -1.3746 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 1.0934 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.6184 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -1.5807 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -2.6338 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -2.2341 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 0.9255 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -0.2304 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.1163 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -2.4425 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7865 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1602 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 0.1982 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 2.4490 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 2.9191 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6832 2.6580 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 2.1957 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1385 1.0208 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.4051 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -1.7634 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -2.3541 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1128 -3.2367 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -3.4136 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.3016 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.4506 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 2.6062 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.0511 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -0.1843 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.4357 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 0.9869 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 0.1221 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0904 1.7738 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4893 0.6716 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8188 1.3594 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3345 -1.3260 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -2.4067 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7357 -2.7441 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -1.4095 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0822 -2.2870 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 -0.5183 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -2.5329 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 3.6224 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 2 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 1 34 43 1 0 43 44 2 0 43 45 1 0 29 10 1 0 28 14 2 0 28 20 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 7 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 11 60 1 0 16 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 22 66 1 0 24 67 1 0 24 68 1 0 24 69 1 0 26 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 33 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 36 79 1 0 37 80 1 6 38 81 1 0 40 82 1 0 40 83 1 0 40 84 1 0 41 85 1 0 41 86 1 0 41 87 1 0 42 88 1 0 45 89 1 0 M END PDB for NP0017063 (Asperphenalenone C)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 -2.853 -0.519 2.300 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.235 0.499 1.436 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.011 0.305 0.926 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.244 -0.900 1.194 0.00 0.00 C+0 HETATM 5 C UNK 0 0.146 -1.756 0.044 0.00 0.00 C+0 HETATM 6 C UNK 0 0.981 -1.118 -0.991 0.00 0.00 C+0 HETATM 7 C UNK 0 0.513 -0.006 -1.839 0.00 0.00 C+0 HETATM 8 C UNK 0 2.223 -1.601 -1.205 0.00 0.00 C+0 HETATM 9 C UNK 0 3.095 -0.994 -2.227 0.00 0.00 C+0 HETATM 10 C UNK 0 4.313 -0.429 -1.577 0.00 0.00 C+0 HETATM 11 O UNK 0 3.897 0.524 -0.622 0.00 0.00 O+0 HETATM 12 C UNK 0 5.194 0.332 -2.543 0.00 0.00 C+0 HETATM 13 O UNK 0 4.764 0.592 -3.661 0.00 0.00 O+0 HETATM 14 C UNK 0 6.521 0.709 -2.066 0.00 0.00 C+0 HETATM 15 C UNK 0 7.140 1.772 -2.680 0.00 0.00 C+0 HETATM 16 O UNK 0 6.631 2.521 -3.709 0.00 0.00 O+0 HETATM 17 C UNK 0 8.408 2.086 -2.177 0.00 0.00 C+0 HETATM 18 C UNK 0 9.008 1.405 -1.154 0.00 0.00 C+0 HETATM 19 C UNK 0 10.361 1.779 -0.651 0.00 0.00 C+0 HETATM 20 C UNK 0 8.348 0.348 -0.572 0.00 0.00 C+0 HETATM 21 C UNK 0 8.912 -0.380 0.476 0.00 0.00 C+0 HETATM 22 O UNK 0 10.152 0.000 0.899 0.00 0.00 O+0 HETATM 23 C UNK 0 8.284 -1.440 1.087 0.00 0.00 C+0 HETATM 24 C UNK 0 8.888 -2.200 2.205 0.00 0.00 C+0 HETATM 25 C UNK 0 7.010 -1.788 0.611 0.00 0.00 C+0 HETATM 26 O UNK 0 6.358 -2.853 1.208 0.00 0.00 O+0 HETATM 27 C UNK 0 6.465 -1.068 -0.417 0.00 0.00 C+0 HETATM 28 C UNK 0 7.093 -0.007 -1.028 0.00 0.00 C+0 HETATM 29 C UNK 0 5.123 -1.443 -0.904 0.00 0.00 C+0 HETATM 30 O UNK 0 4.755 -2.595 -0.719 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.889 1.777 1.113 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.170 1.661 0.344 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.242 0.914 0.992 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.316 1.502 1.480 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.352 0.614 2.120 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.645 0.761 1.383 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.514 0.335 -0.043 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.545 1.050 -0.720 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.353 -1.126 -0.281 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.431 -1.933 0.427 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.512 -1.348 -1.791 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.142 -1.651 0.111 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.541 2.920 1.492 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.770 3.811 1.043 0.00 0.00 O+0 HETATM 45 O UNK 0 -7.734 3.410 2.057 0.00 0.00 O+0 HETATM 46 H UNK 0 -2.169 -0.860 3.117 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.698 -0.040 2.858 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.222 -1.375 1.720 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.581 1.093 0.303 0.00 0.00 H+0 HETATM 50 H UNK 0 0.725 -0.618 1.715 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.734 -1.581 1.945 0.00 0.00 H+0 HETATM 52 H UNK 0 0.704 -2.634 0.482 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.729 -2.234 -0.459 0.00 0.00 H+0 HETATM 54 H UNK 0 1.071 0.926 -1.637 0.00 0.00 H+0 HETATM 55 H UNK 0 0.681 -0.230 -2.942 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.599 0.116 -1.795 0.00 0.00 H+0 HETATM 57 H UNK 0 2.576 -2.442 -0.631 0.00 0.00 H+0 HETATM 58 H UNK 0 3.379 -1.787 -2.974 0.00 0.00 H+0 HETATM 59 H UNK 0 2.617 -0.160 -2.792 0.00 0.00 H+0 HETATM 60 H UNK 0 3.093 0.198 -0.140 0.00 0.00 H+0 HETATM 61 H UNK 0 5.773 2.449 -4.170 0.00 0.00 H+0 HETATM 62 H UNK 0 8.929 2.919 -2.637 0.00 0.00 H+0 HETATM 63 H UNK 0 10.683 2.658 -1.306 0.00 0.00 H+0 HETATM 64 H UNK 0 10.368 2.196 0.357 0.00 0.00 H+0 HETATM 65 H UNK 0 11.139 1.021 -0.873 0.00 0.00 H+0 HETATM 66 H UNK 0 10.679 -0.405 1.613 0.00 0.00 H+0 HETATM 67 H UNK 0 9.776 -1.763 2.648 0.00 0.00 H+0 HETATM 68 H UNK 0 8.070 -2.354 2.962 0.00 0.00 H+0 HETATM 69 H UNK 0 9.113 -3.237 1.832 0.00 0.00 H+0 HETATM 70 H UNK 0 6.711 -3.414 1.955 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.039 2.302 2.096 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.227 2.451 0.492 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.468 2.606 -0.143 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.831 1.051 -0.603 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.135 -0.184 1.055 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.003 -0.436 2.173 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.431 0.987 3.171 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.418 0.122 1.917 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.090 1.774 1.411 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.489 0.672 -0.553 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.819 1.359 -1.612 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.335 -1.326 0.644 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.010 -2.407 1.326 0.00 0.00 H+0 HETATM 84 H UNK 0 -9.736 -2.744 -0.256 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.504 -1.410 -2.216 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.082 -2.287 -1.981 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.096 -0.518 -2.217 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.969 -2.533 -0.259 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.758 3.622 3.032 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 31 CONECT 3 2 4 49 CONECT 4 3 5 50 51 CONECT 5 4 6 52 53 CONECT 6 5 7 8 CONECT 7 6 54 55 56 CONECT 8 6 9 57 CONECT 9 8 10 58 59 CONECT 10 9 11 12 29 CONECT 11 10 60 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 28 CONECT 15 14 16 17 CONECT 16 15 61 CONECT 17 15 18 62 CONECT 18 17 19 20 CONECT 19 18 63 64 65 CONECT 20 18 21 28 CONECT 21 20 22 23 CONECT 22 21 66 CONECT 23 21 24 25 CONECT 24 23 67 68 69 CONECT 25 23 26 27 CONECT 26 25 70 CONECT 27 25 28 29 CONECT 28 27 14 20 CONECT 29 27 30 10 CONECT 30 29 CONECT 31 2 32 71 72 CONECT 32 31 33 73 74 CONECT 33 32 34 75 CONECT 34 33 35 43 CONECT 35 34 36 76 77 CONECT 36 35 37 78 79 CONECT 37 36 38 39 80 CONECT 38 37 81 CONECT 39 37 40 41 42 CONECT 40 39 82 83 84 CONECT 41 39 85 86 87 CONECT 42 39 88 CONECT 43 34 44 45 CONECT 44 43 CONECT 45 43 89 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 7 CONECT 55 7 CONECT 56 7 CONECT 57 8 CONECT 58 9 CONECT 59 9 CONECT 60 11 CONECT 61 16 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 22 CONECT 67 24 CONECT 68 24 CONECT 69 24 CONECT 70 26 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 32 CONECT 75 33 CONECT 76 35 CONECT 77 35 CONECT 78 36 CONECT 79 36 CONECT 80 37 CONECT 81 38 CONECT 82 40 CONECT 83 40 CONECT 84 40 CONECT 85 41 CONECT 86 41 CONECT 87 41 CONECT 88 42 CONECT 89 45 MASTER 0 0 0 0 0 0 0 0 89 0 182 0 END SMILES for NP0017063 (Asperphenalenone C)[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@]1(O[H])C(=O)C2=C3C(C(O[H])=C(C(O[H])=C3C1=O)C([H])([H])[H])=C(C([H])=C2O[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0017063 (Asperphenalenone C)InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12-/t24-,35+/m1/s1 3D Structure for NP0017063 (Asperphenalenone C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H44O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.29345 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxo-2,3-dihydro-1H-phenalen-2-yl]dodeca-2,6,10-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C(CC\C=C(\CC[C@@H](O)C(C)(C)O)C(O)=O)=C/CC\C(C)=C\C[C@]1(O)C(=O)C2=C(O)C=C(C)C3=C2C(=C(O)C(C)=C3O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12-/t24-,35+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYNRJJLNBXUXOO-SVDHZREKSA-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 | NPA022450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441671 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589798 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |