Showing NP-Card for Cerebroside E (NP0014881)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:55:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cerebroside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cerebroside E is found in Hericium erinaceus. It was first documented in 2015 (PMID: 26547693). Based on a literature review very few articles have been published on Cerebroside e. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014881 (Cerebroside E)Mrv1652307042107083D 125125 0 0 0 0 999 V2000 -6.9670 -5.7769 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 -4.2721 -0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6557 -3.9392 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5224 -2.4533 1.5687 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3435 -1.8635 0.8293 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2948 -0.3891 1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1051 0.2705 0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1369 1.7139 0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1072 2.6244 0.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8722 2.9371 -1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4624 1.9099 -2.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3068 2.6490 -3.3745 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9182 1.8587 -4.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6501 1.1870 -4.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1264 0.1470 -3.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2010 -0.3178 -4.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8866 -1.3931 -3.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0597 -1.7010 -4.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -1.0750 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -0.9908 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.8757 -1.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6140 -0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1319 0.5423 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6757 1.7835 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.1541 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8795 3.1411 -2.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 4.1783 -3.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2271 5.1091 -3.7444 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6167 6.1978 -4.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 5.0303 -2.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1640 5.3994 -2.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 4.1511 -0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3555 4.0305 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.8034 -1.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8870 3.0820 -2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.5987 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0925 -0.1140 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.9312 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -3.0843 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -4.4082 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0.2122 1.9368 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.7370 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.6021 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.7701 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 0.5349 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.3058 -3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.6050 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.9473 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -1.5553 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 0.5362 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 0.3273 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 1.3713 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 3.8791 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 4.5675 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 5.5084 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 6.9817 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 5.9305 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 6.3073 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 4.5779 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 4.8528 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.2257 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.3395 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.0455 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 0.8542 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.9484 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.9808 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.9567 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -4.9944 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -5.7218 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -4.3292 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -4.1952 4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -3.8775 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -3.0567 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -2.0590 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -3.4148 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -3.3859 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -1.2969 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0739 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 0.3350 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.7619 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.8903 5.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -2.1970 5.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -0.6470 6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 0.7674 5.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.2313 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1331 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.5125 4.4897 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 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 34 25 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 1 18 85 1 0 21 86 1 0 22 87 1 1 23 88 1 0 23 89 1 0 25 90 1 6 27 91 1 6 28 92 1 0 28 93 1 0 29 94 1 0 30 95 1 1 31 96 1 0 32 97 1 1 33 98 1 0 34 99 1 1 35100 1 0 36101 1 6 37102 1 0 38103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 44110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 M END 3D SDF for NP0014881 (Cerebroside E)Mrv1652307042107083D 125125 0 0 0 0 999 V2000 -6.9670 -5.7769 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 -4.2721 -0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6557 -3.9392 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5224 -2.4533 1.5687 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3435 -1.8635 0.8293 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2948 -0.3891 1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1051 0.2705 0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1369 1.7139 0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1072 2.6244 0.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8722 2.9371 -1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4624 1.9099 -2.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3068 2.6490 -3.3745 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9182 1.8587 -4.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6501 1.1870 -4.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1264 0.1470 -3.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2010 -0.3178 -4.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8866 -1.3931 -3.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0597 -1.7010 -4.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -1.0750 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -0.9908 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.8757 -1.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6140 -0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1319 0.5423 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6757 1.7835 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.1541 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8795 3.1411 -2.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 4.1783 -3.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2271 5.1091 -3.7444 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6167 6.1978 -4.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 5.0303 -2.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1640 5.3994 -2.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 4.1511 -0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3555 4.0305 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.8034 -1.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8870 3.0820 -2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.5987 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0925 -0.1140 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.9312 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -3.0843 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -4.4082 0.9172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0821 -4.5580 2.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9136 -4.0215 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -3.3849 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -3.0637 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -2.9810 3.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3798 -1.5087 3.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1766 -0.7267 3.8696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2638 -1.1186 5.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4537 -0.3081 5.6776 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6375 -0.4760 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0368 -6.0688 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -6.2696 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 -6.1788 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7818 -3.8319 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 -3.9603 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 -4.2877 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -4.5051 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 -2.3293 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 -1.9074 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -2.0304 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.3264 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -0.2853 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 0.1087 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -0.2279 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 0.0427 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 2.1090 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.6954 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 3.6361 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 2.3111 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 3.4879 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 3.7407 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 1.1577 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 1.3560 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 3.0400 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.5969 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 1.0896 -4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 2.4703 -5.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 0.7235 -5.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 1.9368 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.7370 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.6021 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.7701 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 0.5349 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.3058 -3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.6050 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.9473 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -1.5553 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 0.5362 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 0.3273 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 1.3713 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 3.8791 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 4.5675 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 5.5084 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 6.9817 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 5.9305 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 6.3073 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 4.5779 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 4.8528 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.2257 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.3395 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.0455 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 0.8542 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.9484 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.9808 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.9567 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -4.9944 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -5.7218 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -4.3292 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -4.1952 4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -3.8775 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -3.0567 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -2.0590 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -3.4148 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -3.3859 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -1.2969 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0739 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 0.3350 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.7619 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.8903 5.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -2.1970 5.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -0.6470 6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 0.7674 5.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.2313 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1331 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.5125 4.4897 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 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 22 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 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 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 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 34 25 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 1 0 0 0 18 85 1 0 0 0 0 21 86 1 0 0 0 0 22 87 1 1 0 0 0 23 88 1 0 0 0 0 23 89 1 0 0 0 0 25 90 1 6 0 0 0 27 91 1 6 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 1 0 0 0 31 96 1 0 0 0 0 32 97 1 1 0 0 0 33 98 1 0 0 0 0 34 99 1 1 0 0 0 35100 1 0 0 0 0 36101 1 6 0 0 0 37102 1 0 0 0 0 38103 1 0 0 0 0 39104 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 41107 1 0 0 0 0 41108 1 0 0 0 0 42109 1 0 0 0 0 44110 1 0 0 0 0 44111 1 0 0 0 0 44112 1 0 0 0 0 45113 1 0 0 0 0 45114 1 0 0 0 0 46115 1 0 0 0 0 46116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 0 0 0 0 48120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 M END > <DATABASE_ID> NP0014881 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([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])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([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@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 > <INCHI_KEY> DNLCQLXPBPKXTD-UGYAIEHASA-N > <FORMULA> C40H75NO9 > <MOLECULAR_WEIGHT> 714.038 > <EXACT_MASS> 713.544182999 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 83.30442430308075 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadeca-4,8-dien-2-yl]octadecanamide > <ALOGPS_LOGP> 6.40 > <JCHEM_LOGP> 7.660324527333336 > <ALOGPS_LOGS> -5.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.662268438798357 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.064438214721454 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810834177627976 > <JCHEM_POLAR_SURFACE_AREA> 168.94 > <JCHEM_REFRACTIVITY> 200.47880000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.43e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadeca-4,8-dien-2-yl]octadecanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014881 (Cerebroside E)RDKit 3D 125125 0 0 0 0 0 0 0 0999 V2000 -6.9670 -5.7769 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 -4.2721 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 -3.9392 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5224 -2.4533 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -1.8635 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 -0.3891 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 0.2705 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 1.7139 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 2.6244 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 2.9371 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 1.9099 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 2.6490 -3.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 1.8587 -4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 1.1870 -4.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.1470 -3.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.3178 -4.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -1.3931 -3.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0597 -1.7010 -4.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -1.0750 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -0.9908 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.8757 -1.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6140 -0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1319 0.5423 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 1.7835 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.1541 -1.9624 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8795 3.1411 -2.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 4.1783 -3.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2271 5.1091 -3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 6.1978 -4.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 5.0303 -2.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1640 5.3994 -2.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 4.1511 -0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3555 4.0305 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.8034 -1.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8870 3.0820 -2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.5987 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0925 -0.1140 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.9312 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -3.0843 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -4.4082 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -4.5580 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -4.0215 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -3.3849 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -3.0637 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -2.9810 3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -1.5087 3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -0.7267 3.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -1.1186 5.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.3081 5.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.4760 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0368 -6.0688 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -6.2696 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 -6.1788 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7818 -3.8319 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 -3.9603 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 -4.2877 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -4.5051 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 -2.3293 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 -1.9074 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -2.0304 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.3264 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -0.2853 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 0.1087 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -0.2279 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 0.0427 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 2.1090 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.6954 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 3.6361 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 2.3111 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 3.4879 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 3.7407 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 1.1577 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 1.3560 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 3.0400 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.5969 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 1.0896 -4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 2.4703 -5.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 0.7235 -5.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 1.9368 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.7370 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.6021 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.7701 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 0.5349 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.3058 -3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.6050 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.9473 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -1.5553 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 0.5362 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 0.3273 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 1.3713 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 3.8791 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 4.5675 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 5.5084 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 6.9817 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 5.9305 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 6.3073 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 4.5779 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 4.8528 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.2257 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.3395 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.0455 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 0.8542 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.9484 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.9808 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.9567 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -4.9944 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -5.7218 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -4.3292 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -4.1952 4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -3.8775 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -3.0567 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -2.0590 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -3.4148 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 -3.3859 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -1.2969 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0739 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 0.3350 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.7619 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.8903 5.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -2.1970 5.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -0.6470 6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 0.7674 5.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.2313 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1331 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.5125 4.4897 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 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 34 25 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 1 18 85 1 0 21 86 1 0 22 87 1 1 23 88 1 0 23 89 1 0 25 90 1 6 27 91 1 6 28 92 1 0 28 93 1 0 29 94 1 0 30 95 1 1 31 96 1 0 32 97 1 1 33 98 1 0 34 99 1 1 35100 1 0 36101 1 6 37102 1 0 38103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 44110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 M END PDB for NP0014881 (Cerebroside E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.967 -5.777 -0.250 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.849 -4.272 -0.129 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.656 -3.939 1.312 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.522 -2.453 1.569 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.343 -1.863 0.829 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.295 -0.389 1.155 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.105 0.271 0.429 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.137 1.714 0.820 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.107 2.624 0.335 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.872 2.937 -1.060 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.462 1.910 -2.049 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.307 2.649 -3.374 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.918 1.859 -4.530 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.650 1.187 -4.705 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.126 0.147 -3.794 0.00 0.00 C+0 HETATM 16 C UNK 0 1.201 -0.318 -4.451 0.00 0.00 C+0 HETATM 17 C UNK 0 1.887 -1.393 -3.693 0.00 0.00 C+0 HETATM 18 O UNK 0 3.060 -1.701 -4.434 0.00 0.00 O+0 HETATM 19 C UNK 0 2.269 -1.075 -2.293 0.00 0.00 C+0 HETATM 20 O UNK 0 1.360 -0.991 -1.446 0.00 0.00 O+0 HETATM 21 N UNK 0 3.608 -0.876 -1.907 0.00 0.00 N+0 HETATM 22 C UNK 0 4.207 -0.614 -0.657 0.00 0.00 C+0 HETATM 23 C UNK 0 5.132 0.542 -0.602 0.00 0.00 C+0 HETATM 24 O UNK 0 4.676 1.784 -0.808 0.00 0.00 O+0 HETATM 25 C UNK 0 4.053 2.154 -1.962 0.00 0.00 C+0 HETATM 26 O UNK 0 4.880 3.141 -2.556 0.00 0.00 O+0 HETATM 27 C UNK 0 4.189 4.178 -3.123 0.00 0.00 C+0 HETATM 28 C UNK 0 5.227 5.109 -3.744 0.00 0.00 C+0 HETATM 29 O UNK 0 4.617 6.198 -4.350 0.00 0.00 O+0 HETATM 30 C UNK 0 3.411 5.030 -2.145 0.00 0.00 C+0 HETATM 31 O UNK 0 2.164 5.399 -2.646 0.00 0.00 O+0 HETATM 32 C UNK 0 3.156 4.151 -0.912 0.00 0.00 C+0 HETATM 33 O UNK 0 4.356 4.030 -0.220 0.00 0.00 O+0 HETATM 34 C UNK 0 2.731 2.803 -1.519 0.00 0.00 C+0 HETATM 35 O UNK 0 1.887 3.082 -2.556 0.00 0.00 O+0 HETATM 36 C UNK 0 3.293 -0.599 0.526 0.00 0.00 C+0 HETATM 37 O UNK 0 4.093 -0.114 1.635 0.00 0.00 O+0 HETATM 38 C UNK 0 2.903 -1.931 1.026 0.00 0.00 C+0 HETATM 39 C UNK 0 2.956 -3.084 0.412 0.00 0.00 C+0 HETATM 40 C UNK 0 2.572 -4.408 0.917 0.00 0.00 C+0 HETATM 41 C UNK 0 2.082 -4.558 2.272 0.00 0.00 C+0 HETATM 42 C UNK 0 0.914 -4.021 2.873 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.101 -3.385 2.388 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.250 -3.064 0.967 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.198 -2.981 3.372 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.380 -1.509 3.424 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.177 -0.727 3.870 0.00 0.00 C+0 HETATM 48 C UNK 0 0.264 -1.119 5.265 0.00 0.00 C+0 HETATM 49 C UNK 0 1.454 -0.308 5.678 0.00 0.00 C+0 HETATM 50 C UNK 0 2.638 -0.476 4.780 0.00 0.00 C+0 HETATM 51 H UNK 0 -8.037 -6.069 -0.417 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.667 -6.270 0.700 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.319 -6.179 -1.057 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.782 -3.832 -0.556 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.989 -3.960 -0.765 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.571 -4.288 1.855 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.804 -4.505 1.706 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.329 -2.329 2.661 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.433 -1.907 1.320 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.516 -2.030 -0.252 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.388 -2.326 1.148 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.174 -0.285 2.249 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.247 0.109 0.885 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.198 -0.228 0.840 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.146 0.043 -0.630 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.189 2.109 0.702 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.043 1.695 1.962 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.266 3.636 0.869 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.124 2.311 0.858 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.750 3.488 -1.542 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.068 3.741 -1.109 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.264 1.158 -2.300 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.574 1.356 -1.797 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.359 3.040 -3.569 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.731 3.597 -3.224 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.781 1.090 -4.683 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.086 2.470 -5.505 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.671 0.724 -5.765 0.00 0.00 H+0 HETATM 79 H UNK 0 0.212 1.937 -4.854 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.731 -0.737 -3.628 0.00 0.00 H+0 HETATM 81 H UNK 0 0.247 0.602 -2.825 0.00 0.00 H+0 HETATM 82 H UNK 0 0.940 -0.770 -5.462 0.00 0.00 H+0 HETATM 83 H UNK 0 1.842 0.535 -4.708 0.00 0.00 H+0 HETATM 84 H UNK 0 1.264 -2.306 -3.688 0.00 0.00 H+0 HETATM 85 H UNK 0 3.328 -2.605 -4.081 0.00 0.00 H+0 HETATM 86 H UNK 0 4.320 -0.947 -2.747 0.00 0.00 H+0 HETATM 87 H UNK 0 4.885 -1.555 -0.515 0.00 0.00 H+0 HETATM 88 H UNK 0 5.537 0.536 0.476 0.00 0.00 H+0 HETATM 89 H UNK 0 6.095 0.327 -1.172 0.00 0.00 H+0 HETATM 90 H UNK 0 3.897 1.371 -2.719 0.00 0.00 H+0 HETATM 91 H UNK 0 3.534 3.879 -3.976 0.00 0.00 H+0 HETATM 92 H UNK 0 5.870 4.567 -4.475 0.00 0.00 H+0 HETATM 93 H UNK 0 5.911 5.508 -2.977 0.00 0.00 H+0 HETATM 94 H UNK 0 5.216 6.982 -4.404 0.00 0.00 H+0 HETATM 95 H UNK 0 3.971 5.931 -1.820 0.00 0.00 H+0 HETATM 96 H UNK 0 1.969 6.307 -2.271 0.00 0.00 H+0 HETATM 97 H UNK 0 2.336 4.578 -0.340 0.00 0.00 H+0 HETATM 98 H UNK 0 4.508 4.853 0.269 0.00 0.00 H+0 HETATM 99 H UNK 0 2.222 2.226 -0.751 0.00 0.00 H+0 HETATM 100 H UNK 0 1.876 2.340 -3.198 0.00 0.00 H+0 HETATM 101 H UNK 0 2.469 0.046 0.423 0.00 0.00 H+0 HETATM 102 H UNK 0 3.912 0.854 1.732 0.00 0.00 H+0 HETATM 103 H UNK 0 2.508 -1.948 2.062 0.00 0.00 H+0 HETATM 104 H UNK 0 3.376 -2.981 -0.617 0.00 0.00 H+0 HETATM 105 H UNK 0 2.014 -4.957 0.119 0.00 0.00 H+0 HETATM 106 H UNK 0 3.602 -4.994 0.839 0.00 0.00 H+0 HETATM 107 H UNK 0 2.090 -5.722 2.475 0.00 0.00 H+0 HETATM 108 H UNK 0 3.020 -4.329 2.965 0.00 0.00 H+0 HETATM 109 H UNK 0 0.881 -4.195 4.021 0.00 0.00 H+0 HETATM 110 H UNK 0 0.106 -3.878 0.319 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.383 -3.057 0.707 0.00 0.00 H+0 HETATM 112 H UNK 0 0.144 -2.059 0.743 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.123 -3.415 2.933 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.032 -3.386 4.362 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.187 -1.297 4.152 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.724 -1.074 2.460 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.490 0.335 3.939 0.00 0.00 H+0 HETATM 118 H UNK 0 0.671 -0.762 3.177 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.568 -0.890 5.966 0.00 0.00 H+0 HETATM 120 H UNK 0 0.506 -2.197 5.353 0.00 0.00 H+0 HETATM 121 H UNK 0 1.739 -0.647 6.713 0.00 0.00 H+0 HETATM 122 H UNK 0 1.235 0.767 5.754 0.00 0.00 H+0 HETATM 123 H UNK 0 2.579 0.231 3.901 0.00 0.00 H+0 HETATM 124 H UNK 0 3.539 -0.133 5.367 0.00 0.00 H+0 HETATM 125 H UNK 0 2.831 -1.513 4.490 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 19 84 CONECT 18 17 85 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 86 CONECT 22 21 23 36 87 CONECT 23 22 24 88 89 CONECT 24 23 25 CONECT 25 24 26 34 90 CONECT 26 25 27 CONECT 27 26 28 30 91 CONECT 28 27 29 92 93 CONECT 29 28 94 CONECT 30 27 31 32 95 CONECT 31 30 96 CONECT 32 30 33 34 97 CONECT 33 32 98 CONECT 34 32 35 25 99 CONECT 35 34 100 CONECT 36 22 37 38 101 CONECT 37 36 102 CONECT 38 36 39 103 CONECT 39 38 40 104 CONECT 40 39 41 105 106 CONECT 41 40 42 107 108 CONECT 42 41 43 109 CONECT 43 42 44 45 CONECT 44 43 110 111 112 CONECT 45 43 46 113 114 CONECT 46 45 47 115 116 CONECT 47 46 48 117 118 CONECT 48 47 49 119 120 CONECT 49 48 50 121 122 CONECT 50 49 123 124 125 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 18 CONECT 86 21 CONECT 87 22 CONECT 88 23 CONECT 89 23 CONECT 90 25 CONECT 91 27 CONECT 92 28 CONECT 93 28 CONECT 94 29 CONECT 95 30 CONECT 96 31 CONECT 97 32 CONECT 98 33 CONECT 99 34 CONECT 100 35 CONECT 101 36 CONECT 102 37 CONECT 103 38 CONECT 104 39 CONECT 105 40 CONECT 106 40 CONECT 107 41 CONECT 108 41 CONECT 109 42 CONECT 110 44 CONECT 111 44 CONECT 112 44 CONECT 113 45 CONECT 114 45 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 MASTER 0 0 0 0 0 0 0 0 125 0 250 0 END SMILES for NP0014881 (Cerebroside E)[H]OC([H])([H])[C@@]1([H])O[C@@]([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])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([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@]1([H])O[H] INCHI for NP0014881 (Cerebroside E)InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 3D Structure for NP0014881 (Cerebroside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H75NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.0380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 713.54418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadeca-4,8-dien-2-yl]octadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadeca-4,8-dien-2-yl]octadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DNLCQLXPBPKXTD-UGYAIEHASA-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 | NPA020171 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58915461 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127034832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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