Showing NP-Card for Hormonemate E (NP0016323)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:20:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:22:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016323 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hormonemate E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hormonemate E is found in Dothiora sp. It was first documented in 2017 (PMID: 28277681). Based on a literature review very few articles have been published on (2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl (2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016323 (Hormonemate E)Mrv1652307042107213D 112111 0 0 0 0 999 V2000 12.3213 0.3918 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 0.9407 -2.7263 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0407 0.7062 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9342 -0.7747 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 1.2345 -1.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0957 0.6263 -2.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 1.0538 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 1.5187 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 0.3969 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.2173 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4247 0.9479 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.6416 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.9220 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.6099 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 0.6846 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.5757 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.9592 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -0.1657 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3461 -0.0450 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 1.0346 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.8492 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.5838 1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8130 -0.3077 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.2772 -0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.0555 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2085 0.2271 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7240 1.6045 0.6513 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0108 1.7262 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2621 -0.8511 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6617 -1.0653 1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5050 -0.4815 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4037 -1.5670 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2259 -0.3123 -1.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6551 -1.5045 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -1.7033 2.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3497 -1.7299 2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -1.6695 3.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8754 -0.4715 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.0250 -2.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2970 -0.0182 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.9478 -2.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3255 -1.1066 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.6861 1.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0023 3.7736 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.1551 2.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1964 2.1136 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -1.2108 0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5702 -1.3778 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -2.1317 -0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0173 -3.5280 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 0.6886 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -0.7278 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0752 0.7857 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 0.4055 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 2.0210 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 1.2408 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 -1.2900 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 -0.9696 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -1.2202 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 2.3084 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 0.6758 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 0.7188 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.1938 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -1.1165 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.3616 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 0.2369 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5562 1.9399 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 2.3036 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1904 1.6748 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.8146 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9431 -0.8454 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0018 0.4018 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9012 -2.4354 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1715 -0.1820 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5676 0.5603 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.2281 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -2.6527 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.1707 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.7673 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -1.2542 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5744 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -1.8668 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 -0.0829 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -0.7615 4.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.3099 3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.0545 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.1268 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.9678 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.8416 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.6319 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -1.9289 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.9520 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.1613 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 -1.2764 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.1649 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 3.8632 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 3.4819 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 4.7636 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 4.0187 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.5925 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.1001 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.1185 3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.3749 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -1.5520 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.2064 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.4378 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.5245 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.8677 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1153 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -3.7040 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.2824 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -3.6457 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 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 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 1 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 10 62 1 1 0 0 0 14 63 1 6 0 0 0 18 64 1 6 0 0 0 22 65 1 1 0 0 0 26 66 1 6 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 6 0 0 0 30 71 1 0 0 0 0 31 72 1 1 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 35 77 1 6 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 1 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 1 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 1 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 M END 3D MOL for NP0016323 (Hormonemate E)RDKit 3D 112111 0 0 0 0 0 0 0 0999 V2000 12.3213 0.3918 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 0.9407 -2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 0.7062 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9342 -0.7747 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 1.2345 -1.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0957 0.6263 -2.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 1.0538 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 1.5187 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 0.3969 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.2173 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4247 0.9479 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.6416 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.9220 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.6099 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 0.6846 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.5757 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.9592 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -0.1657 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3461 -0.0450 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 1.0346 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.8492 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.5838 1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8130 -0.3077 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.2772 -0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.0555 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2085 0.2271 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7240 1.6045 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0108 1.7262 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2621 -0.8511 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6617 -1.0653 1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5050 -0.4815 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4037 -1.5670 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2259 -0.3123 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6551 -1.5045 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -1.7033 2.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3497 -1.7299 2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -1.6695 3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 -0.4715 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.0250 -2.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2970 -0.0182 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.9478 -2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.1066 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.6861 1.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0023 3.7736 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.1551 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 2.1136 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -1.2108 0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5702 -1.3778 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -2.1317 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -3.5280 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 0.6886 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -0.7278 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0752 0.7857 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 0.4055 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 2.0210 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 1.2408 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 -1.2900 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 -0.9696 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -1.2202 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 2.3084 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 0.6758 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 0.7188 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.1938 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -1.1165 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.3616 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 0.2369 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5562 1.9399 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 2.3036 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1904 1.6748 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.8146 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9431 -0.8454 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0018 0.4018 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9012 -2.4354 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1715 -0.1820 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5676 0.5603 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.2281 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -2.6527 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.1707 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.7673 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -1.2542 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5744 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -1.8668 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 -0.0829 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -0.7615 4.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.3099 3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.0545 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.1268 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.9678 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.8416 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.6319 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -1.9289 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.9520 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.1613 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 -1.2764 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.1649 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 3.8632 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 3.4819 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 4.7636 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 4.0187 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.5925 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.1001 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.1185 3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.3749 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -1.5520 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.2064 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.4378 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.5245 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.8677 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1153 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -3.7040 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.2824 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -3.6457 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 18 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 10 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 1 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 10 62 1 1 14 63 1 6 18 64 1 6 22 65 1 1 26 66 1 6 27 67 1 0 27 68 1 0 28 69 1 0 29 70 1 6 30 71 1 0 31 72 1 1 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 35 77 1 6 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 0 38 84 1 0 38 85 1 0 39 86 1 1 40 87 1 0 40 88 1 0 40 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 43 95 1 1 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 45100 1 0 46101 1 0 46102 1 0 46103 1 0 47104 1 1 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 50110 1 0 50111 1 0 50112 1 0 M END 3D SDF for NP0016323 (Hormonemate E)Mrv1652307042107213D 112111 0 0 0 0 999 V2000 12.3213 0.3918 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 0.9407 -2.7263 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0407 0.7062 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9342 -0.7747 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 1.2345 -1.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0957 0.6263 -2.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 1.0538 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 1.5187 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 0.3969 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.2173 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4247 0.9479 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.6416 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.9220 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.6099 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 0.6846 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.5757 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.9592 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -0.1657 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3461 -0.0450 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 1.0346 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.8492 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.5838 1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8130 -0.3077 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.2772 -0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.0555 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2085 0.2271 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7240 1.6045 0.6513 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0108 1.7262 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2621 -0.8511 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6617 -1.0653 1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5050 -0.4815 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4037 -1.5670 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2259 -0.3123 -1.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6551 -1.5045 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -1.7033 2.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3497 -1.7299 2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -1.6695 3.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8754 -0.4715 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.0250 -2.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2970 -0.0182 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.9478 -2.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3255 -1.1066 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.6861 1.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0023 3.7736 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.1551 2.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1964 2.1136 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -1.2108 0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5702 -1.3778 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -2.1317 -0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0173 -3.5280 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 0.6886 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -0.7278 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0752 0.7857 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 0.4055 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 2.0210 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 1.2408 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 -1.2900 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 -0.9696 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -1.2202 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 2.3084 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 0.6758 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 0.7188 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.1938 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -1.1165 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.3616 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 0.2369 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5562 1.9399 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 2.3036 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1904 1.6748 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.8146 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9431 -0.8454 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0018 0.4018 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9012 -2.4354 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1715 -0.1820 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5676 0.5603 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.2281 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -2.6527 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.1707 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.7673 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -1.2542 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5744 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -1.8668 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 -0.0829 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -0.7615 4.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.3099 3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.0545 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.1268 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.9678 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.8416 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.6319 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -1.9289 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.9520 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.1613 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 -1.2764 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.1649 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 3.8632 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 3.4819 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 4.7636 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 4.0187 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.5925 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.1001 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.1185 3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.3749 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -1.5520 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.2064 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.4378 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.5245 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.8677 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1153 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -3.7040 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.2824 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -3.6457 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 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 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 1 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 10 62 1 1 0 0 0 14 63 1 6 0 0 0 18 64 1 6 0 0 0 22 65 1 1 0 0 0 26 66 1 6 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 6 0 0 0 30 71 1 0 0 0 0 31 72 1 1 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 35 77 1 6 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 1 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 1 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 1 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 M END > <DATABASE_ID> NP0016323 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-24(17-37)26(40)23(38)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 > <INCHI_KEY> OWNBQGUJMJTUDU-XCFZNXEZSA-N > <FORMULA> C35H62O15 > <MOLECULAR_WEIGHT> 722.866 > <EXACT_MASS> 722.408871296 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 78.35745117608471 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl (2R,3S)-2-{[(2R,3S)-2-{[(2R)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate > <ALOGPS_LOGP> 3.19 > <JCHEM_LOGP> 4.523843558333333 > <ALOGPS_LOGS> -4.24 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.00347015025643 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.328323719815074 > <JCHEM_PKA_STRONGEST_BASIC> -2.974222775617543 > <JCHEM_POLAR_SURFACE_AREA> 232.64999999999998 > <JCHEM_REFRACTIVITY> 177.16210000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.13e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl (2R,3S)-2-{[(2R,3S)-2-{[(2R)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016323 (Hormonemate E)RDKit 3D 112111 0 0 0 0 0 0 0 0999 V2000 12.3213 0.3918 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 0.9407 -2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 0.7062 -1.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9342 -0.7747 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 1.2345 -1.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0957 0.6263 -2.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 1.0538 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 1.5187 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 0.3969 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.2173 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4247 0.9479 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.6416 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.9220 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.6099 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 0.6846 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.5757 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.9592 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -0.1657 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3461 -0.0450 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 1.0346 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.8492 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.5838 1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8130 -0.3077 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.2772 -0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.0555 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2085 0.2271 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7240 1.6045 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0108 1.7262 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2621 -0.8511 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6617 -1.0653 1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5050 -0.4815 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4037 -1.5670 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2259 -0.3123 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6551 -1.5045 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -1.7033 2.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3497 -1.7299 2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -1.6695 3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 -0.4715 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.0250 -2.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2970 -0.0182 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.9478 -2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.1066 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.6861 1.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0023 3.7736 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.1551 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 2.1136 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 -1.2108 0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5702 -1.3778 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -2.1317 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -3.5280 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 0.6886 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -0.7278 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0752 0.7857 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 0.4055 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 2.0210 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 1.2408 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 -1.2900 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 -0.9696 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -1.2202 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 2.3084 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 0.6758 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 0.7188 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.1938 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -1.1165 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 0.3616 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 0.2369 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5562 1.9399 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8703 2.3036 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1904 1.6748 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.8146 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9431 -0.8454 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0018 0.4018 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9012 -2.4354 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1715 -0.1820 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5676 0.5603 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.2281 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -2.6527 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.1707 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.7673 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -1.2542 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5744 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -1.8668 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 -0.0829 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -0.7615 4.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.3099 3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.0545 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.1268 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.9678 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.8416 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.6319 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -1.9289 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.9520 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.1613 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 -1.2764 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.1649 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 3.8632 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 3.4819 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 4.7636 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 4.0187 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.5925 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.1001 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.1185 3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.3749 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -1.5520 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.2064 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.4378 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.5245 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.8677 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1153 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -3.7040 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.2824 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -3.6457 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 18 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 10 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 1 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 10 62 1 1 14 63 1 6 18 64 1 6 22 65 1 1 26 66 1 6 27 67 1 0 27 68 1 0 28 69 1 0 29 70 1 6 30 71 1 0 31 72 1 1 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 35 77 1 6 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 0 38 84 1 0 38 85 1 0 39 86 1 1 40 87 1 0 40 88 1 0 40 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 43 95 1 1 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 45100 1 0 46101 1 0 46102 1 0 46103 1 0 47104 1 1 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 50110 1 0 50111 1 0 50112 1 0 M END PDB for NP0016323 (Hormonemate E)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 12.321 0.392 -2.434 0.00 0.00 C+0 HETATM 2 C UNK 0 10.965 0.941 -2.726 0.00 0.00 C+0 HETATM 3 C UNK 0 10.041 0.706 -1.560 0.00 0.00 C+0 HETATM 4 C UNK 0 9.934 -0.775 -1.317 0.00 0.00 C+0 HETATM 5 C UNK 0 8.655 1.234 -1.870 0.00 0.00 C+0 HETATM 6 O UNK 0 8.096 0.626 -2.974 0.00 0.00 O+0 HETATM 7 C UNK 0 7.741 1.054 -0.706 0.00 0.00 C+0 HETATM 8 O UNK 0 8.076 1.519 0.410 0.00 0.00 O+0 HETATM 9 O UNK 0 6.538 0.397 -0.793 0.00 0.00 O+0 HETATM 10 C UNK 0 5.657 0.217 0.316 0.00 0.00 C+0 HETATM 11 C UNK 0 4.425 0.948 0.002 0.00 0.00 C+0 HETATM 12 O UNK 0 4.290 1.642 -1.058 0.00 0.00 O+0 HETATM 13 O UNK 0 3.345 0.922 0.842 0.00 0.00 O+0 HETATM 14 C UNK 0 2.109 1.610 0.631 0.00 0.00 C+0 HETATM 15 C UNK 0 1.062 0.685 0.251 0.00 0.00 C+0 HETATM 16 O UNK 0 1.328 -0.576 0.325 0.00 0.00 O+0 HETATM 17 O UNK 0 -0.212 0.959 -0.204 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.116 -0.166 -0.597 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.346 -0.045 0.133 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.472 1.035 0.853 0.00 0.00 O+0 HETATM 21 O UNK 0 -3.446 -0.849 0.251 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.569 -0.584 1.073 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.813 -0.308 0.365 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.877 -0.277 -0.872 0.00 0.00 O+0 HETATM 25 O UNK 0 -7.025 -0.056 1.025 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.209 0.227 0.310 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.724 1.605 0.651 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.011 1.726 2.012 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.262 -0.851 0.437 0.00 0.00 C+0 HETATM 30 O UNK 0 -9.662 -1.065 1.754 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.505 -0.482 -0.353 0.00 0.00 C+0 HETATM 32 O UNK 0 -11.404 -1.567 -0.253 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.226 -0.312 -1.832 0.00 0.00 C+0 HETATM 34 O UNK 0 -9.655 -1.504 -2.304 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.643 -1.703 2.055 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.350 -1.730 2.856 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.801 -1.670 3.002 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.875 -0.472 3.885 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.182 0.025 -2.068 0.00 0.00 C+0 HETATM 40 C UNK 0 0.297 -0.018 -2.629 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.878 -0.948 -2.939 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.325 -1.107 -2.709 0.00 0.00 C+0 HETATM 43 C UNK 0 1.931 2.686 1.600 0.00 0.00 C+0 HETATM 44 C UNK 0 3.002 3.774 1.470 0.00 0.00 C+0 HETATM 45 C UNK 0 0.614 3.155 2.048 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.196 2.114 2.796 0.00 0.00 C+0 HETATM 47 C UNK 0 5.500 -1.211 0.693 0.00 0.00 C+0 HETATM 48 C UNK 0 4.570 -1.378 1.868 0.00 0.00 C+0 HETATM 49 C UNK 0 5.122 -2.132 -0.448 0.00 0.00 C+0 HETATM 50 C UNK 0 5.017 -3.528 0.174 0.00 0.00 C+0 HETATM 51 H UNK 0 12.729 0.689 -1.446 0.00 0.00 H+0 HETATM 52 H UNK 0 12.390 -0.728 -2.487 0.00 0.00 H+0 HETATM 53 H UNK 0 13.075 0.786 -3.171 0.00 0.00 H+0 HETATM 54 H UNK 0 10.550 0.406 -3.608 0.00 0.00 H+0 HETATM 55 H UNK 0 11.073 2.021 -2.960 0.00 0.00 H+0 HETATM 56 H UNK 0 10.480 1.241 -0.677 0.00 0.00 H+0 HETATM 57 H UNK 0 10.902 -1.290 -1.226 0.00 0.00 H+0 HETATM 58 H UNK 0 9.382 -0.970 -0.362 0.00 0.00 H+0 HETATM 59 H UNK 0 9.401 -1.220 -2.189 0.00 0.00 H+0 HETATM 60 H UNK 0 8.733 2.308 -2.073 0.00 0.00 H+0 HETATM 61 H UNK 0 7.114 0.676 -2.878 0.00 0.00 H+0 HETATM 62 H UNK 0 6.182 0.719 1.187 0.00 0.00 H+0 HETATM 63 H UNK 0 2.381 2.194 -0.370 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.546 -1.117 -0.423 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.317 0.362 1.652 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.941 0.237 -0.781 0.00 0.00 H+0 HETATM 67 H UNK 0 -9.556 1.940 0.007 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.870 2.304 0.451 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.190 1.675 2.562 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.890 -1.815 0.041 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.943 -0.845 2.376 0.00 0.00 H+0 HETATM 72 H UNK 0 -11.002 0.402 0.093 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.901 -2.435 -0.365 0.00 0.00 H+0 HETATM 74 H UNK 0 -11.172 -0.182 -2.393 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.568 0.560 -1.958 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.796 -1.228 -2.750 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.698 -2.653 1.488 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.488 -1.171 3.827 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.131 -2.767 3.173 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.507 -1.254 2.344 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.709 -2.574 3.656 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.771 -1.867 2.450 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.933 -0.083 3.808 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.772 -0.762 4.974 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.133 0.310 3.701 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.551 1.054 -2.361 0.00 0.00 H+0 HETATM 87 H UNK 0 0.229 0.127 -3.707 0.00 0.00 H+0 HETATM 88 H UNK 0 0.736 -0.968 -2.303 0.00 0.00 H+0 HETATM 89 H UNK 0 0.822 0.842 -2.181 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.672 -0.632 -4.017 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.308 -1.929 -2.836 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.587 -1.952 -2.057 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.722 -0.161 -2.296 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.826 -1.276 -3.735 0.00 0.00 H+0 HETATM 95 H UNK 0 2.349 2.165 2.609 0.00 0.00 H+0 HETATM 96 H UNK 0 3.190 3.863 0.359 0.00 0.00 H+0 HETATM 97 H UNK 0 3.961 3.482 1.923 0.00 0.00 H+0 HETATM 98 H UNK 0 2.621 4.764 1.789 0.00 0.00 H+0 HETATM 99 H UNK 0 0.757 4.019 2.755 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.012 3.592 1.216 0.00 0.00 H+0 HETATM 101 H UNK 0 0.020 1.100 2.439 0.00 0.00 H+0 HETATM 102 H UNK 0 0.258 2.119 3.848 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.263 2.375 2.857 0.00 0.00 H+0 HETATM 104 H UNK 0 6.526 -1.552 1.035 0.00 0.00 H+0 HETATM 105 H UNK 0 4.951 -2.206 2.512 0.00 0.00 H+0 HETATM 106 H UNK 0 4.596 -0.438 2.488 0.00 0.00 H+0 HETATM 107 H UNK 0 3.530 -1.525 1.581 0.00 0.00 H+0 HETATM 108 H UNK 0 4.066 -1.868 -0.754 0.00 0.00 H+0 HETATM 109 H UNK 0 5.824 -2.115 -1.287 0.00 0.00 H+0 HETATM 110 H UNK 0 4.038 -3.704 0.635 0.00 0.00 H+0 HETATM 111 H UNK 0 5.242 -4.282 -0.620 0.00 0.00 H+0 HETATM 112 H UNK 0 5.813 -3.646 0.969 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 5 56 CONECT 4 3 57 58 59 CONECT 5 3 6 7 60 CONECT 6 5 61 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 47 62 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 43 63 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 39 64 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 35 65 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 29 66 CONECT 27 26 28 67 68 CONECT 28 27 69 CONECT 29 26 30 31 70 CONECT 30 29 71 CONECT 31 29 32 33 72 CONECT 32 31 73 CONECT 33 31 34 74 75 CONECT 34 33 76 CONECT 35 22 36 37 77 CONECT 36 35 78 79 80 CONECT 37 35 38 81 82 CONECT 38 37 83 84 85 CONECT 39 18 40 41 86 CONECT 40 39 87 88 89 CONECT 41 39 42 90 91 CONECT 42 41 92 93 94 CONECT 43 14 44 45 95 CONECT 44 43 96 97 98 CONECT 45 43 46 99 100 CONECT 46 45 101 102 103 CONECT 47 10 48 49 104 CONECT 48 47 105 106 107 CONECT 49 47 50 108 109 CONECT 50 49 110 111 112 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 10 CONECT 63 14 CONECT 64 18 CONECT 65 22 CONECT 66 26 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 38 CONECT 84 38 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 40 CONECT 89 40 CONECT 90 41 CONECT 91 41 CONECT 92 42 CONECT 93 42 CONECT 94 42 CONECT 95 43 CONECT 96 44 CONECT 97 44 CONECT 98 44 CONECT 99 45 CONECT 100 45 CONECT 101 46 CONECT 102 46 CONECT 103 46 CONECT 104 47 CONECT 105 48 CONECT 106 48 CONECT 107 48 CONECT 108 49 CONECT 109 49 CONECT 110 50 CONECT 111 50 CONECT 112 50 MASTER 0 0 0 0 0 0 0 0 112 0 222 0 END SMILES for NP0016323 (Hormonemate E)[H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0016323 (Hormonemate E)InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-24(17-37)26(40)23(38)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 3D Structure for NP0016323 (Hormonemate E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H62O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.8660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.40887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl (2R,3S)-2-{[(2R,3S)-2-{[(2R)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl (2R,3S)-2-{[(2R,3S)-2-{[(2R)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H](O)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-24(17-37)26(40)23(38)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OWNBQGUJMJTUDU-XCFZNXEZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA022226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 76794090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132576281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|