Showing NP-Card for Reveromycin C (NP0004850)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:15:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:50:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Reveromycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Reveromycin C is found in Streptomyces and Streptomyces sp. SN-593. It was first documented in 1992 (PMID: 1429225). Based on a literature review very few articles have been published on (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-9-(3-methylbutyl)-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004850 (Reveromycin C)Mrv1652307012117593D 102103 0 0 0 0 999 V2000 4.0801 -2.9531 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.0849 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.0826 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 0.0305 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.1960 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 0.1668 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 0.7546 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1182 2.1614 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 0.5560 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5067 0.3162 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 0.1068 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6319 -0.0887 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5890 0.1378 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.0898 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.7218 -0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5819 -1.0595 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5079 -1.8635 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.5884 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2835 -1.5322 2.6948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1697 -0.5634 2.9018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0066 -0.6821 1.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6682 0.7047 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -2.7150 1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8337 -2.4255 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0408 -0.9883 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2020 -0.4968 -1.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2753 -1.1843 -2.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5838 -2.4995 -2.7245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8858 -3.1277 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1120 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -0.7715 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.2519 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 1.2876 -1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 0.4603 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8624 1.7219 -1.7329 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3201 1.7819 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 0.7636 -3.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 2.6511 -4.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -0.2907 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1970 0.8952 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 1.8011 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 3.0679 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 3.4560 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 3.8828 3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 5.1513 3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.7652 4.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 5.8151 3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.3279 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -3.0468 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.7606 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -3.1395 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.9509 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.9642 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -1.2222 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 0.5554 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 0.5756 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.8142 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 2.5008 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 2.3151 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4559 0.5546 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 0.2769 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7688 1.0970 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.1216 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.7760 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -1.9705 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.0921 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.5567 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1899 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.5665 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.4654 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.4566 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.6056 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.3295 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2311 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.5363 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -3.0997 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.1326 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -2.5885 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.6377 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -0.5883 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.5373 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -1.3346 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -3.1795 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -2.7187 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -4.2150 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1302 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.5746 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -3.0288 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.3987 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.5767 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.3993 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 2.5403 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9481 1.9745 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 2.6843 -4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.1026 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.1000 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.5708 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 3.7536 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 2.6115 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 4.2878 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.5098 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 6.3966 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 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 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 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 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 39 48 1 0 0 0 0 21 16 1 0 0 0 0 48 18 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 6 0 0 0 6 55 1 0 0 0 0 7 56 1 6 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 1 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 1 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 47102 1 0 0 0 0 M END 3D MOL for NP0004850 (Reveromycin C)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 4.0801 -2.9531 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.0849 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.0826 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 0.0305 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.1960 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 0.1668 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 0.7546 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1182 2.1614 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 0.5560 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5067 0.3162 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 0.1068 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6319 -0.0887 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5890 0.1378 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.0898 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.7218 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -1.0595 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5079 -1.8635 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.5884 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2835 -1.5322 2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -0.5634 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.6821 1.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6682 0.7047 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -2.7150 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.4255 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -0.9883 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2020 -0.4968 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.1843 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -2.4995 -2.7245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8858 -3.1277 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1120 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -0.7715 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.2519 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 1.2876 -1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 0.4603 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8624 1.7219 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3201 1.7819 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 0.7636 -3.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 2.6511 -4.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -0.2907 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1970 0.8952 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 1.8011 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 3.0679 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 3.4560 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 3.8828 3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 5.1513 3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.7652 4.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 5.8151 3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.3279 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -3.0468 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.7606 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -3.1395 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.9509 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.9642 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -1.2222 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 0.5554 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 0.5756 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.8142 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 2.5008 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 2.3151 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4559 0.5546 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 0.2769 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7688 1.0970 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.1216 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.7760 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -1.9705 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.0921 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.5567 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1899 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.5665 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.4654 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.4566 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.6056 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.3295 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2311 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.5363 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -3.0997 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.1326 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -2.5885 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.6377 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -0.5883 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.5373 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -1.3346 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -3.1795 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -2.7187 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -4.2150 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1302 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.5746 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -3.0288 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.3987 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.5767 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.3993 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 2.5403 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9481 1.9745 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 2.6843 -4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.1026 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.1000 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.5708 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 3.7536 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 2.6115 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 4.2878 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.5098 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 6.3966 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 2 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 25 31 1 6 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 25 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 42 44 2 0 44 45 1 0 45 46 2 0 45 47 1 0 39 48 1 0 21 16 1 0 48 18 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 0 4 53 1 0 5 54 1 6 6 55 1 0 7 56 1 6 8 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 6 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 1 22 72 1 0 22 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 1 29 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 0 43 98 1 0 43 99 1 0 43100 1 0 44101 1 0 47102 1 0 M END 3D SDF for NP0004850 (Reveromycin C)Mrv1652307012117593D 102103 0 0 0 0 999 V2000 4.0801 -2.9531 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.0849 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.0826 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 0.0305 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.1960 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 0.1668 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 0.7546 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1182 2.1614 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 0.5560 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5067 0.3162 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 0.1068 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6319 -0.0887 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5890 0.1378 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.0898 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.7218 -0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5819 -1.0595 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5079 -1.8635 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.5884 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2835 -1.5322 2.6948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1697 -0.5634 2.9018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0066 -0.6821 1.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6682 0.7047 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -2.7150 1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8337 -2.4255 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0408 -0.9883 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2020 -0.4968 -1.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2753 -1.1843 -2.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5838 -2.4995 -2.7245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8858 -3.1277 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1120 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -0.7715 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.2519 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 1.2876 -1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 0.4603 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8624 1.7219 -1.7329 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3201 1.7819 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 0.7636 -3.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 2.6511 -4.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -0.2907 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1970 0.8952 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 1.8011 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 3.0679 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 3.4560 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 3.8828 3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 5.1513 3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.7652 4.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 5.8151 3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.3279 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -3.0468 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.7606 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -3.1395 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.9509 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.9642 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -1.2222 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 0.5554 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 0.5756 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.8142 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 2.5008 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 2.3151 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4559 0.5546 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 0.2769 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7688 1.0970 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.1216 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.7760 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -1.9705 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.0921 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.5567 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1899 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.5665 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.4654 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.4566 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.6056 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.3295 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2311 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.5363 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -3.0997 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.1326 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -2.5885 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.6377 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -0.5883 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.5373 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -1.3346 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -3.1795 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -2.7187 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -4.2150 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1302 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.5746 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -3.0288 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.3987 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.5767 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.3993 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 2.5403 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9481 1.9745 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 2.6843 -4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.1026 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.1000 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.5708 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 3.7536 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 2.6115 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 4.2878 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.5098 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 6.3966 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 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 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 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 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 39 48 1 0 0 0 0 21 16 1 0 0 0 0 48 18 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 6 0 0 0 6 55 1 0 0 0 0 7 56 1 6 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 1 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 1 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 47102 1 0 0 0 0 M END > <DATABASE_ID> NP0004850 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(\[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 > <INCHI_KEY> NDQHXHWOEDTFCC-UHWSPUDNSA-N > <FORMULA> C37H54O11 > <MOLECULAR_WEIGHT> 674.828 > <EXACT_MASS> 674.366612559 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 76.12979209823024 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4S,5S,6E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-9-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <ALOGPS_LOGP> 3.29 > <JCHEM_LOGP> 6.231041560999999 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.281554069441214 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7266994258108452 > <JCHEM_PKA_STRONGEST_BASIC> -1.335888487140449 > <JCHEM_POLAR_SURFACE_AREA> 176.88999999999996 > <JCHEM_REFRACTIVITY> 183.9576000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.88e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4S,5S,6E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-9-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004850 (Reveromycin C)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 4.0801 -2.9531 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.0849 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.0826 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 0.0305 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.1960 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 0.1668 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 0.7546 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1182 2.1614 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 0.5560 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5067 0.3162 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9447 0.1068 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6319 -0.0887 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5890 0.1378 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.0898 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.7218 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -1.0595 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5079 -1.8635 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.5884 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2835 -1.5322 2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -0.5634 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.6821 1.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6682 0.7047 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -2.7150 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.4255 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -0.9883 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2020 -0.4968 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.1843 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -2.4995 -2.7245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8858 -3.1277 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1120 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -0.7715 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.2519 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 1.2876 -1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 0.4603 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8624 1.7219 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3201 1.7819 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 0.7636 -3.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 2.6511 -4.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -0.2907 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1970 0.8952 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 1.8011 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 3.0679 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 3.4560 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 3.8828 3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 5.1513 3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.7652 4.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 5.8151 3.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.3279 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -3.0468 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.7606 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -3.1395 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.9509 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.9642 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -1.2222 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 0.5554 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 0.5756 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.8142 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 2.5008 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 2.3151 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4559 0.5546 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 0.2769 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7688 1.0970 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.1216 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.7760 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -1.9705 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.0921 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.5567 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.1899 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.5665 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.4654 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.4566 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.6056 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.3295 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2311 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.5363 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -3.0997 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -3.1326 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -2.5885 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.6377 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -0.5883 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.5373 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -1.3346 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -3.1795 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -2.7187 -4.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -4.2150 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1302 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.5746 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -3.0288 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.3987 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.5767 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.3993 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 2.5403 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9481 1.9745 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 2.6843 -4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.1026 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.1000 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.5708 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 3.7536 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 2.6115 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 4.2878 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.5098 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 6.3966 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 2 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 25 31 1 6 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 25 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 42 44 2 0 44 45 1 0 45 46 2 0 45 47 1 0 39 48 1 0 21 16 1 0 48 18 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 0 4 53 1 0 5 54 1 6 6 55 1 0 7 56 1 6 8 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 6 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 1 22 72 1 0 22 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 24 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 1 29 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 0 43 98 1 0 43 99 1 0 43100 1 0 44101 1 0 47102 1 0 M END PDB for NP0004850 (Reveromycin C)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 4.080 -2.953 0.169 0.00 0.00 C+0 HETATM 2 C UNK 0 4.211 -1.085 -0.151 0.00 0.00 C+0 HETATM 3 C UNK 0 5.525 -1.083 -0.083 0.00 0.00 C+0 HETATM 4 C UNK 0 6.332 0.031 0.143 0.00 0.00 C+0 HETATM 5 C UNK 0 7.782 -0.196 0.178 0.00 0.00 C+0 HETATM 6 O UNK 0 8.246 0.167 1.471 0.00 0.00 O+0 HETATM 7 C UNK 0 8.421 0.755 -0.845 0.00 0.00 C+0 HETATM 8 C UNK 0 8.118 2.161 -0.380 0.00 0.00 C+0 HETATM 9 C UNK 0 9.866 0.556 -0.893 0.00 0.00 C+0 HETATM 10 C UNK 0 10.507 0.316 -2.034 0.00 0.00 C+0 HETATM 11 C UNK 0 11.945 0.107 -2.090 0.00 0.00 C+0 HETATM 12 O UNK 0 12.632 -0.089 -3.041 0.00 0.00 O+0 HETATM 13 O UNK 0 12.589 0.138 -0.814 0.00 0.00 O+0 HETATM 14 C UNK 0 2.929 -1.090 -0.218 0.00 0.00 C+0 HETATM 15 C UNK 0 1.731 -1.722 -0.180 0.00 0.00 C+0 HETATM 16 C UNK 0 0.582 -1.060 0.627 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.508 -1.863 0.548 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.643 -1.588 1.224 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.284 -1.532 2.695 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.170 -0.563 2.902 0.00 0.00 C+0 HETATM 21 C UNK 0 1.007 -0.682 1.989 0.00 0.00 C+0 HETATM 22 C UNK 0 1.668 0.705 1.934 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.652 -2.715 1.001 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.834 -2.426 0.205 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.041 -0.988 -0.187 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.202 -0.497 -1.297 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.275 -1.184 -2.606 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.584 -2.499 -2.724 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.886 -3.128 -4.101 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.043 -2.112 -2.937 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.393 -0.772 -0.365 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.117 0.252 -0.812 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.386 1.288 -1.165 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.545 0.460 -0.990 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.862 1.722 -1.733 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.320 1.782 -3.098 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.528 0.764 -3.374 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.472 2.651 -4.090 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.534 -0.291 1.082 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.197 0.895 1.519 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.510 1.801 2.191 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.041 3.068 2.701 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.452 3.456 2.594 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.216 3.883 3.352 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.557 5.151 3.912 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.607 5.765 4.557 0.00 0.00 O+0 HETATM 47 O UNK 0 -4.749 5.815 3.863 0.00 0.00 O+0 HETATM 48 O UNK 0 -2.158 -0.328 0.946 0.00 0.00 O+0 HETATM 49 H UNK 0 5.128 -3.047 0.087 0.00 0.00 H+0 HETATM 50 H UNK 0 3.698 -2.761 1.115 0.00 0.00 H+0 HETATM 51 H UNK 0 3.578 -3.139 -0.735 0.00 0.00 H+0 HETATM 52 H UNK 0 6.197 -1.951 -0.291 0.00 0.00 H+0 HETATM 53 H UNK 0 5.886 0.964 0.310 0.00 0.00 H+0 HETATM 54 H UNK 0 8.106 -1.222 0.006 0.00 0.00 H+0 HETATM 55 H UNK 0 7.517 0.555 2.005 0.00 0.00 H+0 HETATM 56 H UNK 0 7.877 0.576 -1.791 0.00 0.00 H+0 HETATM 57 H UNK 0 8.847 2.814 -0.951 0.00 0.00 H+0 HETATM 58 H UNK 0 7.119 2.501 -0.683 0.00 0.00 H+0 HETATM 59 H UNK 0 8.276 2.315 0.701 0.00 0.00 H+0 HETATM 60 H UNK 0 10.456 0.555 -0.009 0.00 0.00 H+0 HETATM 61 H UNK 0 9.922 0.277 -2.942 0.00 0.00 H+0 HETATM 62 H UNK 0 12.769 1.097 -0.437 0.00 0.00 H+0 HETATM 63 H UNK 0 2.765 0.122 -0.456 0.00 0.00 H+0 HETATM 64 H UNK 0 1.780 -2.776 0.288 0.00 0.00 H+0 HETATM 65 H UNK 0 1.321 -1.970 -1.214 0.00 0.00 H+0 HETATM 66 H UNK 0 0.444 -0.092 0.036 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.956 -2.557 3.027 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.159 -1.190 3.297 0.00 0.00 H+0 HETATM 69 H UNK 0 0.190 -0.567 3.976 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.573 0.465 2.770 0.00 0.00 H+0 HETATM 71 H UNK 0 1.706 -1.457 2.372 0.00 0.00 H+0 HETATM 72 H UNK 0 2.765 0.606 1.943 0.00 0.00 H+0 HETATM 73 H UNK 0 1.390 1.329 2.799 0.00 0.00 H+0 HETATM 74 H UNK 0 1.274 1.231 1.013 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.081 -3.536 0.491 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.859 -3.100 2.024 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.153 -3.133 -0.557 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.722 -2.588 0.968 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.251 0.638 -1.404 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.121 -0.588 -0.973 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.810 -0.537 -3.434 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.317 -1.335 -2.973 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.525 -3.180 -1.919 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.817 -2.719 -4.497 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.112 -4.215 -3.849 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.043 -3.130 -4.781 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.084 -1.575 -3.920 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.484 -3.029 -3.077 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.755 -1.399 -2.190 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.024 0.577 0.022 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.063 -0.399 -1.494 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.312 2.540 -1.168 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.948 1.974 -1.683 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.953 2.684 -4.967 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.697 -1.103 1.930 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.235 1.100 1.346 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.470 1.571 2.373 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.820 3.754 3.641 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.130 2.611 2.279 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.652 4.288 1.895 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.170 3.510 3.463 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.115 6.397 4.621 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 14 CONECT 3 2 4 52 CONECT 4 3 5 53 CONECT 5 4 6 7 54 CONECT 6 5 55 CONECT 7 5 8 9 56 CONECT 8 7 57 58 59 CONECT 9 7 10 60 CONECT 10 9 11 61 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 62 CONECT 14 2 15 63 CONECT 15 14 16 64 65 CONECT 16 15 17 21 66 CONECT 17 16 18 CONECT 18 17 19 23 48 CONECT 19 18 20 67 68 CONECT 20 19 21 69 70 CONECT 21 20 22 16 71 CONECT 22 21 72 73 74 CONECT 23 18 24 75 76 CONECT 24 23 25 77 78 CONECT 25 24 26 31 39 CONECT 26 25 27 79 80 CONECT 27 26 28 81 82 CONECT 28 27 29 30 83 CONECT 29 28 84 85 86 CONECT 30 28 87 88 89 CONECT 31 25 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 90 91 CONECT 35 34 36 92 93 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 94 CONECT 39 25 40 48 95 CONECT 40 39 41 96 CONECT 41 40 42 97 CONECT 42 41 43 44 CONECT 43 42 98 99 100 CONECT 44 42 45 101 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 102 CONECT 48 39 18 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 3 CONECT 53 4 CONECT 54 5 CONECT 55 6 CONECT 56 7 CONECT 57 8 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 20 CONECT 71 21 CONECT 72 22 CONECT 73 22 CONECT 74 22 CONECT 75 23 CONECT 76 23 CONECT 77 24 CONECT 78 24 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 29 CONECT 86 29 CONECT 87 30 CONECT 88 30 CONECT 89 30 CONECT 90 34 CONECT 91 34 CONECT 92 35 CONECT 93 35 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 43 CONECT 99 43 CONECT 100 43 CONECT 101 44 CONECT 102 47 MASTER 0 0 0 0 0 0 0 0 102 0 206 0 END SMILES for NP0004850 (Reveromycin C)[H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(\[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0004850 (Reveromycin C)InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 3D Structure for NP0004850 (Reveromycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H54O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.8280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.36661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4S,5S,6E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-9-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4S,5S,6E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-9-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NDQHXHWOEDTFCC-UHWSPUDNSA-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 | NPA006229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 26050941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 52914812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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