Showing NP-Card for (2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol (NP0003422)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol is found in Deprea subtriflora, Grifola and Grifola frondosa. It was first documented in 2000 (PMID: 10993238). Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)Mrv1652307012117093D 139138 0 0 0 0 999 V2000 -16.3282 1.9327 3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2286 1.0502 2.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.8970 1.5500 3.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7843 0.7135 2.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7666 0.7229 1.1259 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6478 -0.1208 0.5337 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2816 0.2982 0.9301 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8521 1.6627 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8122 2.1714 -0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9336 1.5059 -1.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2286 0.1207 -2.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0895 -0.2457 -3.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4262 -1.6220 -3.5905 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6626 -2.3125 -4.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2710 -2.7062 -4.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0764 -1.8942 -4.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6945 -0.9331 -3.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6053 -1.4556 -2.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6798 -2.5593 -1.8924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2317 -2.3651 -2.1296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.2336 -1.2917 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1737 -1.1739 -1.5036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4044 -2.4568 -1.0228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2415 -2.8414 0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9819 -2.1487 1.4057 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4067 -2.3137 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.7021 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.1303 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 0.0842 2.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 1.4686 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1879 1.7747 3.6273 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1106 1.3449 3.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 2.1697 2.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8819 3.5565 2.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 2.0900 1.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9817 2.3872 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 0.9629 1.7777 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5301 0.9480 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3112 -0.2514 1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5300 -0.6234 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7820 0.1350 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8368 1.4502 -0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0770 2.2473 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3835 1.7917 -0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9779 0.6907 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3554 0.3357 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9007 -0.7643 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2543 -1.2148 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3050 -0.1356 0.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6070 -0.7604 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7449 1.3590 4.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1364 2.0750 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9004 2.8629 3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3170 1.2272 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4074 -0.0062 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7476 2.5949 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8871 1.5628 4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8021 1.1265 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8108 -0.3168 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0 0 48133 1 0 0 0 0 48134 1 0 0 0 0 49135 1 0 0 0 0 49136 1 0 0 0 0 50137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 M END 3D MOL for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)RDKit 3D 139138 0 0 0 0 0 0 0 0999 V2000 -16.3282 1.9327 3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2286 1.0502 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8970 1.5500 3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7843 0.7135 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7666 0.7229 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6478 -0.1208 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2816 0.2982 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8521 1.6627 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 2.1714 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9336 1.5059 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2286 0.1207 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0895 -0.2457 -3.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4262 -1.6220 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 -2.3125 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.7062 -4.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 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1.5628 4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8021 1.1265 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8108 -0.3168 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7542 0.3323 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 1.7724 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8081 -1.1409 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7861 -0.2908 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3029 0.2600 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -0.5244 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3713 2.4128 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7766 1.7502 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4117 3.2440 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8307 2.3515 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9672 2.1373 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 1.5899 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1413 0.0592 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1234 -0.6790 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 0.5140 -3.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 -0.1518 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5394 -1.6726 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 -2.2907 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2474 -3.3089 -4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 -1.7754 -5.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -3.4906 -5.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -3.4952 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 -2.5761 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -1.2533 -5.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -0.0004 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.5814 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -1.6995 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.5769 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -2.8188 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -3.5233 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -3.3437 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.1167 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -1.3809 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -0.2465 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.2482 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.1161 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -3.2922 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.3903 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -2.7779 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -3.9558 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.6947 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -2.8210 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.5309 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 2.0129 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 1.3882 4.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 2.8787 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 2.0341 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 2.0127 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 3.9072 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 3.0699 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 2.7827 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.1183 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -0.0423 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 1.9186 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.8112 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.1466 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -0.2070 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -0.9630 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8252 -1.6693 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 -0.5498 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 0.1301 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 1.3603 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.0999 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 3.2582 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 2.6081 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3629 1.5065 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0773 2.7056 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4177 -0.2192 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 1.1153 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1810 -0.0737 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0155 1.1991 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9311 -0.4213 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 -1.6424 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1793 -1.7000 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5975 -1.9784 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3759 0.3394 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0928 0.6775 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6730 -1.7590 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5963 -0.8113 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4439 -0.0958 0.0141 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 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 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 25100 1 1 26101 1 0 29102 1 0 30103 1 6 31104 1 0 31105 1 0 32106 1 0 33107 1 1 34108 1 0 35109 1 1 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 50139 1 0 M END 3D SDF for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)Mrv1652307012117093D 139138 0 0 0 0 999 V2000 -16.3282 1.9327 3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2286 1.0502 2.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.8970 1.5500 3.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7843 0.7135 2.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7666 0.7229 1.1259 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6478 -0.1208 0.5337 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2816 0.2982 0.9301 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8521 1.6627 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8122 2.1714 -0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9336 1.5059 -1.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2286 0.1207 -2.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0895 -0.2457 -3.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4262 -1.6220 -3.5905 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6626 -2.3125 -4.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2710 -2.7062 -4.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0764 -1.8942 -4.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6945 -0.9331 -3.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6053 -1.4556 -2.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6798 -2.5593 -1.8924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2317 -2.3651 -2.1296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6938 -1.2336 -1.2917 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1737 -1.1739 -1.5036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4044 -2.4568 -1.0228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2415 -2.8414 0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9819 -2.1487 1.4057 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4067 -2.3137 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.7021 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.1303 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 0.0842 2.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 1.4686 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1879 1.7747 3.6273 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1106 1.3449 3.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 2.1697 2.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8819 3.5565 2.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 2.0900 1.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9817 2.3872 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 0.9629 1.7777 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5301 0.9480 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3112 -0.2514 1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5300 -0.6234 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7820 0.1350 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8368 1.4502 -0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0770 2.2473 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3835 1.7917 -0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9779 0.6907 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3554 0.3357 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9007 -0.7643 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2543 -1.2148 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3050 -0.1356 0.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6070 -0.7604 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7449 1.3590 4.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1364 2.0750 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9004 2.8629 3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3170 1.2272 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4074 -0.0062 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7476 2.5949 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8871 1.5628 4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8021 1.1265 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8108 -0.3168 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7542 0.3323 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 1.7724 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8081 -1.1409 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7861 -0.2908 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3029 0.2600 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -0.5244 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3713 2.4128 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7766 1.7502 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4117 3.2440 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8307 2.3515 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9672 2.1373 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 1.5899 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1413 0.0592 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1234 -0.6790 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 0.5140 -3.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 -0.1518 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5394 -1.6726 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 -2.2907 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2474 -3.3089 -4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 -1.7754 -5.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -3.4906 -5.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -3.4952 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 -2.5761 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -1.2533 -5.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -0.0004 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.5814 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -1.6995 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.5769 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -2.8188 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -3.5233 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -3.3437 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.1167 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -1.3809 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -0.2465 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.2482 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.1161 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -3.2922 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.3903 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -2.7779 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -3.9558 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.6947 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -2.8210 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.5309 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 2.0129 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 1.3882 4.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 2.8787 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 2.0341 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 2.0127 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 3.9072 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 3.0699 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 2.7827 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.1183 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -0.0423 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 1.9186 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.8112 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.1466 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -0.2070 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -0.9630 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8252 -1.6693 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 -0.5498 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 0.1301 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 1.3603 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.0999 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 3.2582 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 2.6081 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3629 1.5065 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0773 2.7056 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4177 -0.2192 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 1.1153 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1810 -0.0737 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0155 1.1991 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9311 -0.4213 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 -1.6424 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1793 -1.7000 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5975 -1.9784 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3759 0.3394 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0928 0.6775 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6730 -1.7590 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5963 -0.8113 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4439 -0.0958 0.0141 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 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 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 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 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 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 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 80 1 0 0 0 0 15 81 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 18 86 1 0 0 0 0 18 87 1 0 0 0 0 19 88 1 0 0 0 0 19 89 1 0 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 21 92 1 0 0 0 0 21 93 1 0 0 0 0 22 94 1 0 0 0 0 22 95 1 0 0 0 0 23 96 1 0 0 0 0 23 97 1 0 0 0 0 24 98 1 0 0 0 0 24 99 1 0 0 0 0 25100 1 1 0 0 0 26101 1 0 0 0 0 29102 1 0 0 0 0 30103 1 6 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 32106 1 0 0 0 0 33107 1 1 0 0 0 34108 1 0 0 0 0 35109 1 1 0 0 0 36110 1 0 0 0 0 37111 1 0 0 0 0 37112 1 0 0 0 0 38113 1 0 0 0 0 38114 1 0 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 44125 1 0 0 0 0 44126 1 0 0 0 0 45127 1 0 0 0 0 45128 1 0 0 0 0 46129 1 0 0 0 0 46130 1 0 0 0 0 47131 1 0 0 0 0 47132 1 0 0 0 0 48133 1 0 0 0 0 48134 1 0 0 0 0 49135 1 0 0 0 0 49136 1 0 0 0 0 50137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 M END > <DATABASE_ID> NP0003422 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42+,43-/m0/s1 > <INCHI_KEY> XNLFLZXNXQVPII-IDAYOUIPSA-N > <FORMULA> C44H89NO5 > <MOLECULAR_WEIGHT> 712.198 > <EXACT_MASS> 711.67407497 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 93.23153121003926 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide > <ALOGPS_LOGP> 9.61 > <JCHEM_LOGP> 13.57108646266667 > <ALOGPS_LOGS> -7.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.42438895494546 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.696305495085273 > <JCHEM_PKA_STRONGEST_BASIC> -2.7917255790393964 > <JCHEM_POLAR_SURFACE_AREA> 110.02000000000001 > <JCHEM_REFRACTIVITY> 213.6768 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.23e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)RDKit 3D 139138 0 0 0 0 0 0 0 0999 V2000 -16.3282 1.9327 3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2286 1.0502 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8970 1.5500 3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7843 0.7135 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7666 0.7229 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6478 -0.1208 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2816 0.2982 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8521 1.6627 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 2.1714 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9336 1.5059 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2286 0.1207 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0895 -0.2457 -3.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4262 -1.6220 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 -2.3125 -4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.7062 -4.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 -1.8942 -4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 -0.9331 -3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 -1.4556 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -2.5593 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -2.3651 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -1.2336 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -1.1739 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -2.4568 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -2.8414 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -2.1487 1.4057 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4067 -2.3137 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.7021 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.1303 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 0.0842 2.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 1.4686 2.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1879 1.7747 3.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 1.3449 3.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 2.1697 2.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8819 3.5565 2.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 2.0900 1.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9817 2.3872 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 0.9629 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 0.9480 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 -0.2514 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 -0.6234 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 0.1350 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8368 1.4502 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 2.2473 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3835 1.7917 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9779 0.6907 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3554 0.3357 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -0.7643 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2543 -1.2148 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3050 -0.1356 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6070 -0.7604 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7449 1.3590 4.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1364 2.0750 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9004 2.8629 3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3170 1.2272 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4074 -0.0062 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7476 2.5949 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8871 1.5628 4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8021 1.1265 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8108 -0.3168 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7542 0.3323 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6081 1.7724 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8081 -1.1409 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7861 -0.2908 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3029 0.2600 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5689 -0.5244 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3713 2.4128 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7766 1.7502 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4117 3.2440 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8307 2.3515 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9672 2.1373 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 1.5899 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1413 0.0592 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1234 -0.6790 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 0.5140 -3.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 -0.1518 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5394 -1.6726 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 -2.2907 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2474 -3.3089 -4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 -1.7754 -5.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -3.4906 -5.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -3.4952 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 -2.5761 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -1.2533 -5.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -0.0004 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.5814 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -1.6995 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.5769 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -2.8188 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -3.5233 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -3.3437 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.1167 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -1.3809 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -0.2465 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.2482 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.1161 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -3.2922 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.3903 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -2.7779 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -3.9558 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.6947 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -2.8210 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.5309 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 2.0129 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 1.3882 4.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 2.8787 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 2.0341 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 2.0127 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 3.9072 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 3.0699 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 2.7827 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.1183 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -0.0423 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 1.9186 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.8112 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.1466 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -0.2070 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -0.9630 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8252 -1.6693 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 -0.5498 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 0.1301 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5817 1.3603 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.0999 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 3.2582 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 2.6081 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3629 1.5065 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0773 2.7056 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4177 -0.2192 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 1.1153 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1810 -0.0737 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0155 1.1991 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9311 -0.4213 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 -1.6424 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1793 -1.7000 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5975 -1.9784 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3759 0.3394 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0928 0.6775 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6730 -1.7590 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5963 -0.8113 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4439 -0.0958 0.0141 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 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 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 25100 1 1 26101 1 0 29102 1 0 30103 1 6 31104 1 0 31105 1 0 32106 1 0 33107 1 1 34108 1 0 35109 1 1 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 50139 1 0 M END PDB for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)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 -16.328 1.933 3.315 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.229 1.050 2.696 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.897 1.550 3.171 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.784 0.714 2.624 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.767 0.723 1.126 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.648 -0.121 0.534 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.282 0.298 0.930 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.852 1.663 0.608 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.812 2.171 -0.762 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.934 1.506 -1.763 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.229 0.121 -2.149 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.089 -0.246 -3.205 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.426 -1.622 -3.591 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.663 -2.313 -4.604 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.271 -2.706 -4.589 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.076 -1.894 -4.595 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.694 -0.933 -3.555 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.605 -1.456 -2.164 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.680 -2.559 -1.892 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.232 -2.365 -2.130 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.694 -1.234 -1.292 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.174 -1.174 -1.504 0.00 0.00 C+0 HETATM 23 C UNK 0 0.404 -2.457 -1.023 0.00 0.00 C+0 HETATM 24 C UNK 0 0.242 -2.841 0.377 0.00 0.00 C+0 HETATM 25 C UNK 0 0.982 -2.149 1.406 0.00 0.00 C+0 HETATM 26 O UNK 0 2.407 -2.314 1.263 0.00 0.00 O+0 HETATM 27 C UNK 0 0.837 -0.702 1.616 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.244 -0.130 1.409 0.00 0.00 O+0 HETATM 29 N UNK 0 1.972 0.084 2.079 0.00 0.00 N+0 HETATM 30 C UNK 0 2.001 1.469 2.296 0.00 0.00 C+0 HETATM 31 C UNK 0 1.188 1.775 3.627 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.111 1.345 3.498 0.00 0.00 O+0 HETATM 33 C UNK 0 3.272 2.170 2.555 0.00 0.00 C+0 HETATM 34 O UNK 0 2.882 3.557 2.620 0.00 0.00 O+0 HETATM 35 C UNK 0 4.401 2.090 1.590 0.00 0.00 C+0 HETATM 36 O UNK 0 3.982 2.387 0.322 0.00 0.00 O+0 HETATM 37 C UNK 0 5.335 0.963 1.778 0.00 0.00 C+0 HETATM 38 C UNK 0 6.530 0.948 0.795 0.00 0.00 C+0 HETATM 39 C UNK 0 7.311 -0.251 1.193 0.00 0.00 C+0 HETATM 40 C UNK 0 8.530 -0.623 0.510 0.00 0.00 C+0 HETATM 41 C UNK 0 9.782 0.135 0.490 0.00 0.00 C+0 HETATM 42 C UNK 0 9.837 1.450 -0.125 0.00 0.00 C+0 HETATM 43 C UNK 0 11.077 2.247 -0.051 0.00 0.00 C+0 HETATM 44 C UNK 0 12.383 1.792 -0.514 0.00 0.00 C+0 HETATM 45 C UNK 0 12.978 0.691 0.299 0.00 0.00 C+0 HETATM 46 C UNK 0 14.355 0.336 -0.280 0.00 0.00 C+0 HETATM 47 C UNK 0 14.901 -0.764 0.589 0.00 0.00 C+0 HETATM 48 C UNK 0 16.254 -1.215 0.156 0.00 0.00 C+0 HETATM 49 C UNK 0 17.305 -0.136 0.176 0.00 0.00 C+0 HETATM 50 C UNK 0 18.607 -0.760 -0.280 0.00 0.00 C+0 HETATM 51 H UNK 0 -16.745 1.359 4.184 0.00 0.00 H+0 HETATM 52 H UNK 0 -17.136 2.075 2.592 0.00 0.00 H+0 HETATM 53 H UNK 0 -15.900 2.863 3.697 0.00 0.00 H+0 HETATM 54 H UNK 0 -15.317 1.227 1.598 0.00 0.00 H+0 HETATM 55 H UNK 0 -15.407 -0.006 2.878 0.00 0.00 H+0 HETATM 56 H UNK 0 -13.748 2.595 2.795 0.00 0.00 H+0 HETATM 57 H UNK 0 -13.887 1.563 4.292 0.00 0.00 H+0 HETATM 58 H UNK 0 -11.802 1.127 3.008 0.00 0.00 H+0 HETATM 59 H UNK 0 -12.811 -0.317 3.035 0.00 0.00 H+0 HETATM 60 H UNK 0 -13.754 0.332 0.783 0.00 0.00 H+0 HETATM 61 H UNK 0 -12.608 1.772 0.784 0.00 0.00 H+0 HETATM 62 H UNK 0 -11.808 -1.141 1.004 0.00 0.00 H+0 HETATM 63 H UNK 0 -11.786 -0.291 -0.541 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.303 0.260 2.092 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.569 -0.524 0.722 0.00 0.00 H+0 HETATM 66 H UNK 0 -10.371 2.413 1.304 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.777 1.750 1.006 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.412 3.244 -0.693 0.00 0.00 H+0 HETATM 69 H UNK 0 -10.831 2.352 -1.213 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.967 2.137 -2.699 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.854 1.590 -1.430 0.00 0.00 H+0 HETATM 72 H UNK 0 -10.141 0.059 -2.789 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.123 -0.679 -1.440 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.219 0.514 -3.972 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.177 -0.152 -2.571 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.539 -1.673 -3.910 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.488 -2.291 -2.654 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.247 -3.309 -4.853 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.876 -1.775 -5.633 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.176 -3.491 -5.468 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.203 -3.495 -3.720 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.202 -2.576 -4.885 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.120 -1.253 -5.571 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.252 -0.000 -3.611 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.627 -0.581 -3.832 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.612 -1.700 -1.732 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.270 -0.577 -1.528 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.787 -2.819 -0.794 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.982 -3.523 -2.401 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.745 -3.344 -1.930 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.973 -2.117 -3.181 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.876 -1.381 -0.222 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.082 -0.247 -1.648 0.00 0.00 H+0 HETATM 94 H UNK 0 0.195 -0.248 -1.114 0.00 0.00 H+0 HETATM 95 H UNK 0 0.005 -1.116 -2.636 0.00 0.00 H+0 HETATM 96 H UNK 0 0.119 -3.292 -1.697 0.00 0.00 H+0 HETATM 97 H UNK 0 1.553 -2.390 -1.252 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.861 -2.778 0.643 0.00 0.00 H+0 HETATM 99 H UNK 0 0.519 -3.956 0.472 0.00 0.00 H+0 HETATM 100 H UNK 0 0.827 -2.695 2.402 0.00 0.00 H+0 HETATM 101 H UNK 0 2.560 -2.821 0.452 0.00 0.00 H+0 HETATM 102 H UNK 0 2.824 -0.531 2.261 0.00 0.00 H+0 HETATM 103 H UNK 0 1.378 2.013 1.571 0.00 0.00 H+0 HETATM 104 H UNK 0 1.758 1.388 4.463 0.00 0.00 H+0 HETATM 105 H UNK 0 1.193 2.879 3.668 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.688 2.034 3.085 0.00 0.00 H+0 HETATM 107 H UNK 0 3.632 2.013 3.621 0.00 0.00 H+0 HETATM 108 H UNK 0 3.071 3.907 1.729 0.00 0.00 H+0 HETATM 109 H UNK 0 5.013 3.070 1.856 0.00 0.00 H+0 HETATM 110 H UNK 0 4.662 2.783 -0.275 0.00 0.00 H+0 HETATM 111 H UNK 0 5.847 1.118 2.776 0.00 0.00 H+0 HETATM 112 H UNK 0 4.958 -0.042 1.797 0.00 0.00 H+0 HETATM 113 H UNK 0 7.020 1.919 0.862 0.00 0.00 H+0 HETATM 114 H UNK 0 6.176 0.811 -0.238 0.00 0.00 H+0 HETATM 115 H UNK 0 6.571 -1.147 1.161 0.00 0.00 H+0 HETATM 116 H UNK 0 7.463 -0.207 2.339 0.00 0.00 H+0 HETATM 117 H UNK 0 8.255 -0.963 -0.559 0.00 0.00 H+0 HETATM 118 H UNK 0 8.825 -1.669 0.936 0.00 0.00 H+0 HETATM 119 H UNK 0 10.460 -0.550 -0.191 0.00 0.00 H+0 HETATM 120 H UNK 0 10.244 0.130 1.507 0.00 0.00 H+0 HETATM 121 H UNK 0 9.582 1.360 -1.226 0.00 0.00 H+0 HETATM 122 H UNK 0 9.054 2.100 0.365 0.00 0.00 H+0 HETATM 123 H UNK 0 10.810 3.258 -0.550 0.00 0.00 H+0 HETATM 124 H UNK 0 11.138 2.608 1.046 0.00 0.00 H+0 HETATM 125 H UNK 0 12.363 1.506 -1.618 0.00 0.00 H+0 HETATM 126 H UNK 0 13.077 2.706 -0.491 0.00 0.00 H+0 HETATM 127 H UNK 0 12.418 -0.219 0.445 0.00 0.00 H+0 HETATM 128 H UNK 0 13.128 1.115 1.339 0.00 0.00 H+0 HETATM 129 H UNK 0 14.181 -0.074 -1.291 0.00 0.00 H+0 HETATM 130 H UNK 0 15.015 1.199 -0.362 0.00 0.00 H+0 HETATM 131 H UNK 0 14.931 -0.421 1.665 0.00 0.00 H+0 HETATM 132 H UNK 0 14.239 -1.642 0.593 0.00 0.00 H+0 HETATM 133 H UNK 0 16.179 -1.700 -0.823 0.00 0.00 H+0 HETATM 134 H UNK 0 16.598 -1.978 0.909 0.00 0.00 H+0 HETATM 135 H UNK 0 17.376 0.339 1.156 0.00 0.00 H+0 HETATM 136 H UNK 0 17.093 0.678 -0.550 0.00 0.00 H+0 HETATM 137 H UNK 0 18.673 -1.759 0.182 0.00 0.00 H+0 HETATM 138 H UNK 0 18.596 -0.811 -1.391 0.00 0.00 H+0 HETATM 139 H UNK 0 19.444 -0.096 0.014 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 56 57 CONECT 4 3 5 58 59 CONECT 5 4 6 60 61 CONECT 6 5 7 62 63 CONECT 7 6 8 64 65 CONECT 8 7 9 66 67 CONECT 9 8 10 68 69 CONECT 10 9 11 70 71 CONECT 11 10 12 72 73 CONECT 12 11 13 74 75 CONECT 13 12 14 76 77 CONECT 14 13 15 78 79 CONECT 15 14 16 80 81 CONECT 16 15 17 82 83 CONECT 17 16 18 84 85 CONECT 18 17 19 86 87 CONECT 19 18 20 88 89 CONECT 20 19 21 90 91 CONECT 21 20 22 92 93 CONECT 22 21 23 94 95 CONECT 23 22 24 96 97 CONECT 24 23 25 98 99 CONECT 25 24 26 27 100 CONECT 26 25 101 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 102 CONECT 30 29 31 33 103 CONECT 31 30 32 104 105 CONECT 32 31 106 CONECT 33 30 34 35 107 CONECT 34 33 108 CONECT 35 33 36 37 109 CONECT 36 35 110 CONECT 37 35 38 111 112 CONECT 38 37 39 113 114 CONECT 39 38 40 115 116 CONECT 40 39 41 117 118 CONECT 41 40 42 119 120 CONECT 42 41 43 121 122 CONECT 43 42 44 123 124 CONECT 44 43 45 125 126 CONECT 45 44 46 127 128 CONECT 46 45 47 129 130 CONECT 47 46 48 131 132 CONECT 48 47 49 133 134 CONECT 49 48 50 135 136 CONECT 50 49 137 138 139 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 7 CONECT 66 8 CONECT 67 8 CONECT 68 9 CONECT 69 9 CONECT 70 10 CONECT 71 10 CONECT 72 11 CONECT 73 11 CONECT 74 12 CONECT 75 12 CONECT 76 13 CONECT 77 13 CONECT 78 14 CONECT 79 14 CONECT 80 15 CONECT 81 15 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 17 CONECT 86 18 CONECT 87 18 CONECT 88 19 CONECT 89 19 CONECT 90 20 CONECT 91 20 CONECT 92 21 CONECT 93 21 CONECT 94 22 CONECT 95 22 CONECT 96 23 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 29 CONECT 103 30 CONECT 104 31 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 37 CONECT 113 38 CONECT 114 38 CONECT 115 39 CONECT 116 39 CONECT 117 40 CONECT 118 40 CONECT 119 41 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 44 CONECT 126 44 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 48 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 50 MASTER 0 0 0 0 0 0 0 0 139 0 276 0 END 3D PDB for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)SMILES for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42+,43-/m0/s1 Structure for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol)3D Structure for NP0003422 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C44H89NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 712.1980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 711.67407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XNLFLZXNXQVPII-IDAYOUIPSA-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 | NPA018124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8803961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10628598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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