Showing NP-Card for (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol (NP0003421)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003421 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol is found in 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]docosanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)Mrv1652307012117093D 127126 0 0 0 0 999 V2000 -15.2608 5.7002 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2688 4.5800 0.9757 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9950 3.8439 -0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0000 2.7260 -0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4915 1.7161 0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4888 0.6280 1.1629 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1791 -0.1116 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2053 -1.2516 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8854 -0.8556 0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0408 0.0218 -0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6898 -0.6098 -1.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9664 -1.9155 -1.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6411 -1.7375 -0.5685 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0487 -3.1182 -0.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7456 -3.8812 -1.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7818 -3.5834 -2.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -3.5306 -2.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6160 -2.4849 -1.7089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8619 -1.9952 -0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7658 -1.0012 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4997 -1.6952 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 -2.4115 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.7160 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 0.2052 1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -0.8946 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.0262 1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4255 -0.6245 2.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0031 -1.8572 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.0997 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5137 -1.1814 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 1.0272 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5071 2.3171 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 1.2146 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8573 -0.0548 -0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0357 0.2620 -1.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7076 -1.0313 -1.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3329 -1.7056 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5893 -1.3436 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0106 0.0016 0.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4792 0.9145 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6991 0.3697 -1.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9697 0.2555 -0.8593 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7183 1.4507 -0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2115 2.4586 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9516 2.0279 1.8721 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4281 3.2232 2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8055 5.8877 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7240 6.6312 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9340 5.3555 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3287 4.9555 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7625 3.8895 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9734 3.4452 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5632 4.5041 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8040 2.2558 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 3.1728 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3941 1.2263 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7572 2.2129 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8706 -0.0881 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6102 1.1132 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1092 -0.5586 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7944 0.5844 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1718 -1.8352 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -1.9109 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0841 -0.2601 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 -1.7595 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6186 0.9449 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 0.3097 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5645 -0.7593 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0075 0.0906 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 -2.3080 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -2.7059 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -1.3286 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.1438 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9344 -3.6908 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -3.0681 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -4.1778 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.9583 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -2.5910 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -4.3147 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -3.7141 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -4.5680 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.7212 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -1.5269 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -2.7746 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.3927 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.3991 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.2508 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -2.4617 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.7553 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.7005 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.9650 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.7553 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.1043 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.5910 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.4555 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.6377 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 0.7348 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.5843 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 1.6226 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.9633 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -0.6214 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -0.7187 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 0.6316 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 1.0291 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -0.8565 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 -1.6912 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -2.8237 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5785 -1.8647 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6257 -1.9632 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 -1.8430 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 0.0082 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 0.5327 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 1.9110 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 0.9276 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8840 1.0669 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -0.5945 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 -0.3478 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9052 -0.4284 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1457 2.0031 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 1.0501 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4182 3.1192 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0779 3.2259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3058 1.1906 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9617 1.7663 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5476 4.1492 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 3.1185 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9603 3.2962 3.6216 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 21 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 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 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 0 0 0 0 3 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 21 88 1 1 0 0 0 22 89 1 0 0 0 0 25 90 1 0 0 0 0 26 91 1 1 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 6 0 0 0 30 96 1 0 0 0 0 31 97 1 1 0 0 0 32 98 1 0 0 0 0 33 99 1 0 0 0 0 33100 1 0 0 0 0 34101 1 0 0 0 0 34102 1 0 0 0 0 35103 1 0 0 0 0 35104 1 0 0 0 0 36105 1 0 0 0 0 36106 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 38109 1 0 0 0 0 38110 1 0 0 0 0 39111 1 0 0 0 0 39112 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 41115 1 0 0 0 0 41116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 43119 1 0 0 0 0 43120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 46127 1 0 0 0 0 M END 3D MOL for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)RDKit 3D 127126 0 0 0 0 0 0 0 0999 V2000 -15.2608 5.7002 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2688 4.5800 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9950 3.8439 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0000 2.7260 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4915 1.7161 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4888 0.6280 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1791 -0.1116 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2053 -1.2516 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8854 -0.8556 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 0.0218 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 -0.6098 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -1.9155 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 -1.7375 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -3.1182 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -3.8812 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -3.5834 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.5306 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.4849 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9952 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -1.0012 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.6952 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 -2.4115 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.7160 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 0.2052 1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -0.8946 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.0262 1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4255 -0.6245 2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 -1.8572 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.0997 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5137 -1.1814 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 1.0272 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5071 2.3171 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 1.2146 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -0.0548 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 0.2620 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 -1.0313 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3329 -1.7056 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5893 -1.3436 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 0.0016 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4792 0.9145 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 0.3697 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9697 0.2555 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7183 1.4507 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 2.4586 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9516 2.0279 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4281 3.2232 2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8055 5.8877 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7240 6.6312 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9340 5.3555 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3287 4.9555 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7625 3.8895 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9734 3.4452 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5632 4.5041 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8040 2.2558 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 3.1728 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3941 1.2263 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7572 2.2129 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8706 -0.0881 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6102 1.1132 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1092 -0.5586 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7944 0.5844 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1718 -1.8352 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -1.9109 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0841 -0.2601 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 -1.7595 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6186 0.9449 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 0.3097 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5645 -0.7593 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0075 0.0906 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 -2.3080 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -2.7059 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -1.3286 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.1438 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9344 -3.6908 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -3.0681 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -4.1778 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.9583 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -2.5910 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -4.3147 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -3.7141 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -4.5680 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.7212 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -1.5269 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -2.7746 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.3927 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.3991 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.2508 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -2.4617 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.7553 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.7005 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.9650 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.7553 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.1043 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.5910 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.4555 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.6377 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 0.7348 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.5843 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 1.6226 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.9633 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -0.6214 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -0.7187 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 0.6316 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 1.0291 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -0.8565 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 -1.6912 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -2.8237 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5785 -1.8647 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6257 -1.9632 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 -1.8430 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 0.0082 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 0.5327 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 1.9110 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 0.9276 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8840 1.0669 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -0.5945 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 -0.3478 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9052 -0.4284 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1457 2.0031 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 1.0501 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4182 3.1192 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0779 3.2259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3058 1.1906 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9617 1.7663 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5476 4.1492 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 3.1185 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9603 3.2962 3.6216 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 21 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 34 35 1 0 35 36 1 0 36 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 1 22 89 1 0 25 90 1 0 26 91 1 1 27 92 1 0 27 93 1 0 28 94 1 0 29 95 1 6 30 96 1 0 31 97 1 1 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 M END 3D SDF for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)Mrv1652307012117093D 127126 0 0 0 0 999 V2000 -15.2608 5.7002 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2688 4.5800 0.9757 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9950 3.8439 -0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0000 2.7260 -0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4915 1.7161 0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4888 0.6280 1.1629 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1791 -0.1116 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2053 -1.2516 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8854 -0.8556 0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0408 0.0218 -0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6898 -0.6098 -1.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9664 -1.9155 -1.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6411 -1.7375 -0.5685 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0487 -3.1182 -0.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7456 -3.8812 -1.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7818 -3.5834 -2.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -3.5306 -2.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6160 -2.4849 -1.7089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8619 -1.9952 -0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7658 -1.0012 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4997 -1.6952 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 -2.4115 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.7160 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 0.2052 1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -0.8946 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.0262 1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4255 -0.6245 2.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0031 -1.8572 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.0997 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5137 -1.1814 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 1.0272 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5071 2.3171 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 1.2146 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8573 -0.0548 -0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0357 0.2620 -1.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7076 -1.0313 -1.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3329 -1.7056 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5893 -1.3436 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0106 0.0016 0.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4792 0.9145 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6991 0.3697 -1.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9697 0.2555 -0.8593 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7183 1.4507 -0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2115 2.4586 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9516 2.0279 1.8721 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4281 3.2232 2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8055 5.8877 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7240 6.6312 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9340 5.3555 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3287 4.9555 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7625 3.8895 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9734 3.4452 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5632 4.5041 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8040 2.2558 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 3.1728 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3941 1.2263 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7572 2.2129 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8706 -0.0881 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6102 1.1132 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1092 -0.5586 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7944 0.5844 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1718 -1.8352 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -1.9109 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0841 -0.2601 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 -1.7595 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6186 0.9449 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 0.3097 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5645 -0.7593 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0075 0.0906 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 -2.3080 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -2.7059 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -1.3286 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.1438 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9344 -3.6908 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -3.0681 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -4.1778 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.9583 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -2.5910 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -4.3147 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -3.7141 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -4.5680 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.7212 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -1.5269 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -2.7746 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.3927 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.3991 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.2508 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -2.4617 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.7553 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.7005 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.9650 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.7553 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.1043 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.5910 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.4555 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.6377 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 0.7348 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.5843 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 1.6226 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.9633 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -0.6214 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -0.7187 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 0.6316 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 1.0291 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -0.8565 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 -1.6912 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -2.8237 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5785 -1.8647 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6257 -1.9632 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 -1.8430 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 0.0082 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 0.5327 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 1.9110 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 0.9276 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8840 1.0669 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -0.5945 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 -0.3478 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9052 -0.4284 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1457 2.0031 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 1.0501 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4182 3.1192 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0779 3.2259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3058 1.1906 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9617 1.7663 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5476 4.1492 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 3.1185 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9603 3.2962 3.6216 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 21 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 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 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 0 0 0 0 3 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 21 88 1 1 0 0 0 22 89 1 0 0 0 0 25 90 1 0 0 0 0 26 91 1 1 0 0 0 27 92 1 0 0 0 0 27 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 6 0 0 0 30 96 1 0 0 0 0 31 97 1 1 0 0 0 32 98 1 0 0 0 0 33 99 1 0 0 0 0 33100 1 0 0 0 0 34101 1 0 0 0 0 34102 1 0 0 0 0 35103 1 0 0 0 0 35104 1 0 0 0 0 36105 1 0 0 0 0 36106 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 38109 1 0 0 0 0 38110 1 0 0 0 0 39111 1 0 0 0 0 39112 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 41115 1 0 0 0 0 41116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 43119 1 0 0 0 0 43120 1 0 0 0 0 44121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 0 0 0 0 45124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 46127 1 0 0 0 0 M END > <DATABASE_ID> NP0003421 > <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])[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/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1 > <INCHI_KEY> XJDLBNONNWFVMN-KSLZXYGFSA-N > <FORMULA> C40H81NO5 > <MOLECULAR_WEIGHT> 656.09 > <EXACT_MASS> 655.611474712 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 127 > <JCHEM_AVERAGE_POLARIZABILITY> 84.83119425409761 > <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]docosanamide > <ALOGPS_LOGP> 9.14 > <JCHEM_LOGP> 11.79281180266667 > <ALOGPS_LOGS> -6.76 > <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> 195.2728 > <JCHEM_ROTATABLE_BOND_COUNT> 37 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)RDKit 3D 127126 0 0 0 0 0 0 0 0999 V2000 -15.2608 5.7002 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2688 4.5800 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9950 3.8439 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0000 2.7260 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4915 1.7161 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4888 0.6280 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1791 -0.1116 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2053 -1.2516 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8854 -0.8556 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 0.0218 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 -0.6098 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -1.9155 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 -1.7375 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -3.1182 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -3.8812 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -3.5834 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -3.5306 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.4849 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9952 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -1.0012 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.6952 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 -2.4115 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.7160 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 0.2052 1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -0.8946 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.0262 1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4255 -0.6245 2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 -1.8572 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.0997 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5137 -1.1814 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 1.0272 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5071 2.3171 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 1.2146 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -0.0548 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 0.2620 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 -1.0313 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3329 -1.7056 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5893 -1.3436 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 0.0016 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4792 0.9145 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 0.3697 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9697 0.2555 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7183 1.4507 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 2.4586 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9516 2.0279 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4281 3.2232 2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8055 5.8877 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7240 6.6312 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9340 5.3555 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3287 4.9555 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7625 3.8895 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9734 3.4452 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5632 4.5041 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8040 2.2558 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 3.1728 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3941 1.2263 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7572 2.2129 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8706 -0.0881 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6102 1.1132 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1092 -0.5586 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7944 0.5844 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1718 -1.8352 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -1.9109 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0841 -0.2601 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3661 -1.7595 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6186 0.9449 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 0.3097 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5645 -0.7593 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0075 0.0906 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 -2.3080 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -2.7059 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -1.3286 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.1438 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9344 -3.6908 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -3.0681 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -4.1778 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -4.9583 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -2.5910 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -4.3147 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -3.7141 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -4.5680 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.7212 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -1.5269 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -2.7746 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.3927 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.3991 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.2508 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -2.4617 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.7553 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.7005 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.9650 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.7553 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.1043 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.5910 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.4555 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.6377 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 0.7348 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 2.5843 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 1.6226 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 1.9633 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -0.6214 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -0.7187 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 0.6316 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 1.0291 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -0.8565 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 -1.6912 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -2.8237 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5785 -1.8647 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6257 -1.9632 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 -1.8430 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 0.0082 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 0.5327 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 1.9110 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7072 0.9276 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8840 1.0669 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -0.5945 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 -0.3478 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9052 -0.4284 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1457 2.0031 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 1.0501 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4182 3.1192 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0779 3.2259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3058 1.1906 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9617 1.7663 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5476 4.1492 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 3.1185 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9603 3.2962 3.6216 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 21 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 34 35 1 0 35 36 1 0 36 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 1 22 89 1 0 25 90 1 0 26 91 1 1 27 92 1 0 27 93 1 0 28 94 1 0 29 95 1 6 30 96 1 0 31 97 1 1 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 M END PDB for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-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 -15.261 5.700 0.691 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.269 4.580 0.976 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.995 3.844 -0.311 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.000 2.726 -0.064 0.00 0.00 C+0 HETATM 5 C UNK 0 -13.492 1.716 0.931 0.00 0.00 C+0 HETATM 6 C UNK 0 -12.489 0.628 1.163 0.00 0.00 C+0 HETATM 7 C UNK 0 -12.179 -0.112 -0.087 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.205 -1.252 0.150 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.885 -0.856 0.679 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.041 0.022 -0.177 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.690 -0.610 -1.507 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.966 -1.916 -1.331 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.641 -1.738 -0.569 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.049 -3.118 -0.352 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.746 -3.881 -1.534 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.782 -3.583 -2.587 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.347 -3.531 -2.382 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.616 -2.485 -1.709 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.862 -1.995 -0.358 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.766 -1.001 0.082 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.500 -1.695 0.336 0.00 0.00 C+0 HETATM 22 O UNK 0 0.118 -2.412 -0.653 0.00 0.00 O+0 HETATM 23 C UNK 0 0.496 -0.716 0.935 0.00 0.00 C+0 HETATM 24 O UNK 0 0.063 0.205 1.640 0.00 0.00 O+0 HETATM 25 N UNK 0 1.868 -0.895 0.669 0.00 0.00 N+0 HETATM 26 C UNK 0 2.861 -0.026 1.179 0.00 0.00 C+0 HETATM 27 C UNK 0 3.426 -0.625 2.476 0.00 0.00 C+0 HETATM 28 O UNK 0 4.003 -1.857 2.287 0.00 0.00 O+0 HETATM 29 C UNK 0 3.985 0.100 0.160 0.00 0.00 C+0 HETATM 30 O UNK 0 4.514 -1.181 -0.085 0.00 0.00 O+0 HETATM 31 C UNK 0 5.047 1.027 0.617 0.00 0.00 C+0 HETATM 32 O UNK 0 4.507 2.317 0.869 0.00 0.00 O+0 HETATM 33 C UNK 0 6.144 1.215 -0.364 0.00 0.00 C+0 HETATM 34 C UNK 0 6.857 -0.055 -0.694 0.00 0.00 C+0 HETATM 35 C UNK 0 8.036 0.262 -1.659 0.00 0.00 C+0 HETATM 36 C UNK 0 8.708 -1.031 -1.954 0.00 0.00 C+0 HETATM 37 C UNK 0 9.333 -1.706 -0.825 0.00 0.00 C+0 HETATM 38 C UNK 0 10.589 -1.344 -0.193 0.00 0.00 C+0 HETATM 39 C UNK 0 11.011 0.002 0.214 0.00 0.00 C+0 HETATM 40 C UNK 0 11.479 0.915 -0.911 0.00 0.00 C+0 HETATM 41 C UNK 0 12.699 0.370 -1.578 0.00 0.00 C+0 HETATM 42 C UNK 0 13.970 0.256 -0.859 0.00 0.00 C+0 HETATM 43 C UNK 0 14.718 1.451 -0.462 0.00 0.00 C+0 HETATM 44 C UNK 0 14.211 2.459 0.470 0.00 0.00 C+0 HETATM 45 C UNK 0 13.952 2.028 1.872 0.00 0.00 C+0 HETATM 46 C UNK 0 13.428 3.223 2.651 0.00 0.00 C+0 HETATM 47 H UNK 0 -15.806 5.888 1.644 0.00 0.00 H+0 HETATM 48 H UNK 0 -14.724 6.631 0.429 0.00 0.00 H+0 HETATM 49 H UNK 0 -15.934 5.356 -0.104 0.00 0.00 H+0 HETATM 50 H UNK 0 -13.329 4.955 1.379 0.00 0.00 H+0 HETATM 51 H UNK 0 -14.762 3.890 1.675 0.00 0.00 H+0 HETATM 52 H UNK 0 -14.973 3.445 -0.658 0.00 0.00 H+0 HETATM 53 H UNK 0 -13.563 4.504 -1.090 0.00 0.00 H+0 HETATM 54 H UNK 0 -12.804 2.256 -1.071 0.00 0.00 H+0 HETATM 55 H UNK 0 -12.035 3.173 0.248 0.00 0.00 H+0 HETATM 56 H UNK 0 -14.394 1.226 0.491 0.00 0.00 H+0 HETATM 57 H UNK 0 -13.757 2.213 1.899 0.00 0.00 H+0 HETATM 58 H UNK 0 -12.871 -0.088 1.946 0.00 0.00 H+0 HETATM 59 H UNK 0 -11.610 1.113 1.645 0.00 0.00 H+0 HETATM 60 H UNK 0 -13.109 -0.559 -0.477 0.00 0.00 H+0 HETATM 61 H UNK 0 -11.794 0.584 -0.857 0.00 0.00 H+0 HETATM 62 H UNK 0 -11.172 -1.835 -0.790 0.00 0.00 H+0 HETATM 63 H UNK 0 -11.696 -1.911 0.907 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.084 -0.260 1.623 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.366 -1.760 1.047 0.00 0.00 H+0 HETATM 66 H UNK 0 -9.619 0.945 -0.389 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.139 0.310 0.371 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.565 -0.759 -2.159 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.008 0.091 -2.026 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.643 -2.308 -2.334 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.514 -2.706 -0.833 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.893 -1.329 0.419 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.946 -1.144 -1.172 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.934 -3.691 0.160 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.249 -3.068 0.390 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.743 -4.178 -2.076 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.478 -4.958 -1.139 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.061 -2.591 -3.120 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.960 -4.315 -3.465 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.840 -3.714 -3.434 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.033 -4.568 -1.920 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.500 -2.721 -1.879 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.667 -1.527 -2.386 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.849 -2.775 0.426 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.809 -1.393 -0.262 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.144 -0.399 0.921 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.677 -0.251 -0.776 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.621 -2.462 1.194 0.00 0.00 H+0 HETATM 89 H UNK 0 0.592 -1.755 -1.243 0.00 0.00 H+0 HETATM 90 H UNK 0 2.162 -1.700 0.075 0.00 0.00 H+0 HETATM 91 H UNK 0 2.505 0.965 1.458 0.00 0.00 H+0 HETATM 92 H UNK 0 2.546 -0.755 3.144 0.00 0.00 H+0 HETATM 93 H UNK 0 4.097 0.104 2.999 0.00 0.00 H+0 HETATM 94 H UNK 0 3.579 -2.591 2.808 0.00 0.00 H+0 HETATM 95 H UNK 0 3.545 0.456 -0.781 0.00 0.00 H+0 HETATM 96 H UNK 0 4.009 -1.638 -0.806 0.00 0.00 H+0 HETATM 97 H UNK 0 5.488 0.735 1.601 0.00 0.00 H+0 HETATM 98 H UNK 0 3.882 2.584 0.151 0.00 0.00 H+0 HETATM 99 H UNK 0 5.720 1.623 -1.327 0.00 0.00 H+0 HETATM 100 H UNK 0 6.905 1.963 -0.013 0.00 0.00 H+0 HETATM 101 H UNK 0 7.150 -0.621 0.171 0.00 0.00 H+0 HETATM 102 H UNK 0 6.206 -0.719 -1.342 0.00 0.00 H+0 HETATM 103 H UNK 0 7.504 0.632 -2.593 0.00 0.00 H+0 HETATM 104 H UNK 0 8.638 1.029 -1.218 0.00 0.00 H+0 HETATM 105 H UNK 0 9.490 -0.857 -2.752 0.00 0.00 H+0 HETATM 106 H UNK 0 7.955 -1.691 -2.489 0.00 0.00 H+0 HETATM 107 H UNK 0 9.461 -2.824 -1.202 0.00 0.00 H+0 HETATM 108 H UNK 0 8.579 -1.865 0.045 0.00 0.00 H+0 HETATM 109 H UNK 0 10.626 -1.963 0.801 0.00 0.00 H+0 HETATM 110 H UNK 0 11.451 -1.843 -0.817 0.00 0.00 H+0 HETATM 111 H UNK 0 11.686 0.008 1.090 0.00 0.00 H+0 HETATM 112 H UNK 0 10.081 0.533 0.608 0.00 0.00 H+0 HETATM 113 H UNK 0 11.542 1.911 -0.498 0.00 0.00 H+0 HETATM 114 H UNK 0 10.707 0.928 -1.696 0.00 0.00 H+0 HETATM 115 H UNK 0 12.884 1.067 -2.466 0.00 0.00 H+0 HETATM 116 H UNK 0 12.428 -0.595 -2.115 0.00 0.00 H+0 HETATM 117 H UNK 0 14.666 -0.348 -1.539 0.00 0.00 H+0 HETATM 118 H UNK 0 13.905 -0.428 0.043 0.00 0.00 H+0 HETATM 119 H UNK 0 15.146 2.003 -1.373 0.00 0.00 H+0 HETATM 120 H UNK 0 15.700 1.050 -0.001 0.00 0.00 H+0 HETATM 121 H UNK 0 13.418 3.119 0.037 0.00 0.00 H+0 HETATM 122 H UNK 0 15.078 3.226 0.577 0.00 0.00 H+0 HETATM 123 H UNK 0 13.306 1.191 2.045 0.00 0.00 H+0 HETATM 124 H UNK 0 14.962 1.766 2.306 0.00 0.00 H+0 HETATM 125 H UNK 0 13.548 4.149 2.070 0.00 0.00 H+0 HETATM 126 H UNK 0 12.325 3.119 2.876 0.00 0.00 H+0 HETATM 127 H UNK 0 13.960 3.296 3.622 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 50 51 CONECT 3 2 4 52 53 CONECT 4 3 5 54 55 CONECT 5 4 6 56 57 CONECT 6 5 7 58 59 CONECT 7 6 8 60 61 CONECT 8 7 9 62 63 CONECT 9 8 10 64 65 CONECT 10 9 11 66 67 CONECT 11 10 12 68 69 CONECT 12 11 13 70 71 CONECT 13 12 14 72 73 CONECT 14 13 15 74 75 CONECT 15 14 16 76 77 CONECT 16 15 17 78 79 CONECT 17 16 18 80 81 CONECT 18 17 19 82 83 CONECT 19 18 20 84 85 CONECT 20 19 21 86 87 CONECT 21 20 22 23 88 CONECT 22 21 89 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 90 CONECT 26 25 27 29 91 CONECT 27 26 28 92 93 CONECT 28 27 94 CONECT 29 26 30 31 95 CONECT 30 29 96 CONECT 31 29 32 33 97 CONECT 32 31 98 CONECT 33 31 34 99 100 CONECT 34 33 35 101 102 CONECT 35 34 36 103 104 CONECT 36 35 37 105 106 CONECT 37 36 38 107 108 CONECT 38 37 39 109 110 CONECT 39 38 40 111 112 CONECT 40 39 41 113 114 CONECT 41 40 42 115 116 CONECT 42 41 43 117 118 CONECT 43 42 44 119 120 CONECT 44 43 45 121 122 CONECT 45 44 46 123 124 CONECT 46 45 125 126 127 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 2 CONECT 52 3 CONECT 53 3 CONECT 54 4 CONECT 55 4 CONECT 56 5 CONECT 57 5 CONECT 58 6 CONECT 59 6 CONECT 60 7 CONECT 61 7 CONECT 62 8 CONECT 63 8 CONECT 64 9 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 11 CONECT 69 11 CONECT 70 12 CONECT 71 12 CONECT 72 13 CONECT 73 13 CONECT 74 14 CONECT 75 14 CONECT 76 15 CONECT 77 15 CONECT 78 16 CONECT 79 16 CONECT 80 17 CONECT 81 17 CONECT 82 18 CONECT 83 18 CONECT 84 19 CONECT 85 19 CONECT 86 20 CONECT 87 20 CONECT 88 21 CONECT 89 22 CONECT 90 25 CONECT 91 26 CONECT 92 27 CONECT 93 27 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 33 CONECT 101 34 CONECT 102 34 CONECT 103 35 CONECT 104 35 CONECT 105 36 CONECT 106 36 CONECT 107 37 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 39 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 41 CONECT 116 41 CONECT 117 42 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 44 CONECT 122 44 CONECT 123 45 CONECT 124 45 CONECT 125 46 CONECT 126 46 CONECT 127 46 MASTER 0 0 0 0 0 0 0 0 127 0 252 0 END 3D PDB for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)SMILES for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-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])[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 NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1 Structure for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol)3D Structure for NP0003421 ((2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol) | 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Synonyms |
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Chemical Formula | C40H81NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 656.0900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 655.61147 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XJDLBNONNWFVMN-KSLZXYGFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Ceramides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Phytoceramides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019346 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8898311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10722976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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