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Showing metabocard for nLc5Cer (HMDB0062506)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-23 02:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | nLc5Cer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid is a moderately basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062506 (nLc5Cer)Mrv1652303231703542D 111115 0 0 1 0 999 V2000 -15.5367 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6926 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0690 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6658 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8862 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2626 -3.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4830 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3271 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5476 -4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9239 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1444 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5207 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7412 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1175 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4722 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6281 -3.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0958 -4.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.3163 -4.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9399 -5.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8754 -4.3950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2517 -3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0313 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8108 -3.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9667 -2.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.1872 -2.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7463 -2.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9022 -1.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.0581 -0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.6817 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3054 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2786 -0.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.6549 -0.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4345 -0.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2140 0.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.5904 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.8377 -0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6172 -0.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.3968 0.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.2408 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0204 -0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7731 0.7358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.9290 1.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.5527 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.1495 1.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.5258 1.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.3054 2.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0849 2.3561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.4613 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.7086 1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.4881 2.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.2677 2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.1118 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8913 1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.6440 2.8962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -23.8000 3.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.4236 3.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.5795 3.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -25.2031 3.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.9559 4.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1118 5.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.2677 6.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.4881 5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6440 6.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.8913 5.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -25.6709 5.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.0472 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5150 5.0565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -26.1386 4.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.2945 5.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.9182 4.7865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -27.0741 5.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.7622 3.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.3859 3.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.0095 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.2300 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4504 2.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.1654 3.7063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.9450 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.7891 3.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.3214 4.5164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.4773 5.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -29.1009 4.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.6977 5.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -27.5418 4.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.8536 5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.3591 4.2464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -24.7354 4.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.9827 3.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.0204 3.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.3968 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1763 4.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.2408 3.1662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.8645 2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.6172 3.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7731 4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1495 5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5527 4.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.3699 1.0058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -20.9936 0.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7463 1.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4990 -1.1545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.7194 -1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8754 -0.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3431 -1.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.1226 -1.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5635 -2.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4990 -4.9351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.3431 -5.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9667 -6.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5635 -6.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 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 2 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 6 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 6 0 0 0 42 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 6 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 1 0 0 0 58 57 1 1 0 0 0 58 59 1 6 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 1 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 1 0 0 0 65 68 1 0 0 0 0 68 69 1 6 0 0 0 68 70 1 1 0 0 0 71 70 1 1 0 0 0 71 72 1 6 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 1 0 0 0 74 76 1 6 0 0 0 76 77 1 0 0 0 0 74 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 6 0 0 0 78 81 1 0 0 0 0 81 82 1 1 0 0 0 81 83 1 6 0 0 0 81 84 1 0 0 0 0 71 84 1 0 0 0 0 84 85 1 6 0 0 0 84 86 1 6 0 0 0 68 87 1 0 0 0 0 58 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 1 0 0 0 55 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 6 0 0 0 90 93 1 0 0 0 0 48 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 6 0 0 0 95 96 2 0 0 0 0 96 97 1 4 0 0 0 96 98 1 0 0 0 0 45 99 1 0 0 0 0 35 99 1 0 0 0 0 99100 1 6 0 0 0 99101 1 6 0 0 0 32102 1 0 0 0 0 102103 1 1 0 0 0 102104 1 6 0 0 0 102105 1 0 0 0 0 25105 1 0 0 0 0 105106 1 6 0 0 0 105107 1 6 0 0 0 21108 1 6 0 0 0 108109 2 0 0 0 0 109110 1 4 0 0 0 109111 1 0 0 0 0 M END 3D MOL for HMDB0062506 (nLc5Cer)HMDB0062506 RDKit 3D nLc5Cer 174178 0 0 0 0 0 0 0 0999 V2000 17.0209 -1.6908 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7161 -1.2705 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9171 0.1356 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6640 0.6165 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 0.5949 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1810 0.9894 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8825 2.3319 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 2.8930 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 2.1036 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2108 1.8873 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 1.0853 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9144 -0.2859 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0452 -1.1726 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -1.4199 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5831 -1.1141 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2195 -0.4544 1.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0728 -0.5032 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -0.9345 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3057 0.1733 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -0.1103 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 0.9191 -1.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3748 1.5359 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.7196 -0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6329 -0.1469 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 0.5853 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.1136 -1.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6334 0.4758 -1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -0.3324 -1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2263 -0.6941 -2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 0.3413 -3.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8841 1.0012 -4.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 0.0795 -5.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.3554 -2.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3366 2.2445 -2.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.5186 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5746 1.1017 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.4906 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7890 1.3450 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9638 1.4660 0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0227 2.8058 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 2.8339 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4516 0.3512 0.8995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8997 -0.7715 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1928 -1.0569 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3254 -2.3687 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5459 -2.5351 1.6162 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6224 -3.8996 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8656 -4.0989 2.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -2.3792 0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5359 -3.2495 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5639 -0.9589 0.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6014 -0.5353 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2326 0.5442 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1371 1.7032 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1485 2.0369 -1.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8859 3.3130 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0303 4.4103 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1080 0.9431 -2.0074 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1921 1.5009 -2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6130 0.1528 -0.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.8721 0.6687 -0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6517 0.2527 0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7538 -0.8683 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2006 -0.9228 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0222 0.1853 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 -0.1001 1.8364 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6484 0.5241 3.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 0.2394 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0840 -0.7732 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.9853 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -2.9722 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -2.3723 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.2444 -0.4572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3434 -0.5885 0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.5014 -2.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1195 -1.8437 -2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.3947 -2.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 1.5166 -3.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.9257 1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -1.9902 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 -3.2795 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -1.9435 3.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0613 -2.8170 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9854 -1.3618 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8368 -1.2595 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9352 -1.3884 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4842 -1.9719 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7013 0.0958 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2262 0.8181 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5351 -0.0910 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8440 1.6564 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3676 -0.4525 -2.4932 H 0 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0 0 -14.9930 1.1105 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3696 -1.5486 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1464 -1.8823 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5127 -0.0520 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 -1.1894 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 0.0736 3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 1.1716 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -3.9847 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -2.6556 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 -3.0925 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 -2.8821 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 1.2436 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.1334 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.4972 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.1343 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -0.1314 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 1.8020 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -3.2263 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -4.1325 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -3.4725 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -1.0840 3.9419 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 2 3 15 16 1 0 16 17 1 0 16 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 23 26 1 0 26 27 1 0 27 28 1 0 28 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 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 46 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 51 64 1 0 64 65 1 0 42 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 2 3 70 71 1 0 70 72 1 0 35 73 1 0 73 74 1 0 26 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 18 79 1 0 79 80 2 3 80 81 1 0 80 82 1 0 77 21 1 0 73 28 1 0 68 37 1 0 64 44 1 0 62 53 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 0 2 87 1 0 3 88 1 0 3 89 1 0 4 90 1 0 4 91 1 0 5 92 1 0 5 93 1 0 6 94 1 0 6 95 1 0 7 96 1 0 7 97 1 0 8 98 1 0 8 99 1 0 9100 1 0 9101 1 0 10102 1 0 10103 1 0 11104 1 0 11105 1 0 12106 1 0 12107 1 0 13108 1 0 13109 1 0 14110 1 0 15111 1 0 16112 1 1 17113 1 0 18114 1 6 19115 1 0 19116 1 0 21117 1 6 23118 1 1 24119 1 0 24120 1 0 25121 1 0 26122 1 1 28123 1 1 30124 1 6 31125 1 0 31126 1 0 32127 1 0 33128 1 6 34129 1 0 35130 1 6 37131 1 6 39132 1 6 40133 1 0 40134 1 0 41135 1 0 42136 1 1 44137 1 1 46138 1 1 47139 1 0 47140 1 0 48141 1 0 49142 1 1 50143 1 0 51144 1 1 53145 1 1 55146 1 6 56147 1 0 56148 1 0 57149 1 0 58150 1 6 59151 1 0 60152 1 6 61153 1 0 62154 1 1 63155 1 0 64156 1 6 65157 1 0 66158 1 1 67159 1 0 68160 1 1 71161 1 0 71162 1 0 71163 1 0 72164 1 0 73165 1 1 74166 1 0 75167 1 6 76168 1 0 77169 1 6 78170 1 0 81171 1 0 81172 1 0 81173 1 0 82174 1 0 M END 3D SDF for HMDB0062506 (nLc5Cer)Mrv1652303231703542D 111115 0 0 1 0 999 V2000 -15.5367 -5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6926 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0690 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6658 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8862 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2626 -3.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4830 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3271 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5476 -4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9239 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1444 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5207 -3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7412 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1175 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4722 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6281 -3.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0958 -4.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.3163 -4.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9399 -5.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8754 -4.3950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2517 -3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0313 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8108 -3.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9667 -2.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.1872 -2.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7463 -2.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9022 -1.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.0581 -0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.6817 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3054 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2786 -0.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.6549 -0.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4345 -0.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2140 0.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.5904 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.8377 -0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.6172 -0.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.3968 0.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.2408 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0204 -0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7731 0.7358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.9290 1.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.5527 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.1495 1.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.5258 1.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.3054 2.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.0849 2.3561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.4613 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.7086 1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.4881 2.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.2677 2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.1118 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8913 1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.6440 2.8962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -23.8000 3.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.4236 3.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.5795 3.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -25.2031 3.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.9559 4.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1118 5.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.2677 6.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.4881 5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6440 6.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.8913 5.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -25.6709 5.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.0472 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5150 5.0565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -26.1386 4.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.2945 5.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.9182 4.7865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -27.0741 5.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -26.7622 3.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.3859 3.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.0095 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.2300 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4504 2.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.1654 3.7063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.9450 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.7891 3.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.3214 4.5164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -28.4773 5.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -29.1009 4.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.6977 5.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -27.5418 4.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.8536 5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.3591 4.2464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -24.7354 4.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.9827 3.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.0204 3.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.3968 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1763 4.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.2408 3.1662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.8645 2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.6172 3.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7731 4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1495 5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5527 4.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.3699 1.0058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -20.9936 0.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7463 1.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4990 -1.1545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.7194 -1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8754 -0.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3431 -1.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.1226 -1.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5635 -2.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4990 -4.9351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.3431 -5.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9667 -6.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5635 -6.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 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 2 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 6 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 6 0 0 0 42 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 6 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 1 0 0 0 58 57 1 1 0 0 0 58 59 1 6 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 1 0 0 0 63 64 1 0 0 0 0 61 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 1 0 0 0 65 68 1 0 0 0 0 68 69 1 6 0 0 0 68 70 1 1 0 0 0 71 70 1 1 0 0 0 71 72 1 6 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 1 0 0 0 74 76 1 6 0 0 0 76 77 1 0 0 0 0 74 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 6 0 0 0 78 81 1 0 0 0 0 81 82 1 1 0 0 0 81 83 1 6 0 0 0 81 84 1 0 0 0 0 71 84 1 0 0 0 0 84 85 1 6 0 0 0 84 86 1 6 0 0 0 68 87 1 0 0 0 0 58 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 1 0 0 0 55 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 6 0 0 0 90 93 1 0 0 0 0 48 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 6 0 0 0 95 96 2 0 0 0 0 96 97 1 4 0 0 0 96 98 1 0 0 0 0 45 99 1 0 0 0 0 35 99 1 0 0 0 0 99100 1 6 0 0 0 99101 1 6 0 0 0 32102 1 0 0 0 0 102103 1 1 0 0 0 102104 1 6 0 0 0 102105 1 0 0 0 0 25105 1 0 0 0 0 105106 1 6 0 0 0 105107 1 6 0 0 0 21108 1 6 0 0 0 108109 2 0 0 0 0 109110 1 4 0 0 0 109111 1 0 0 0 0 M END > <DATABASE_ID> HMDB0062506 > <DATABASE_NAME> hmdb > <SMILES> [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O > <INCHI_IDENTIFIER> InChI=1S/C52H92N2O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(62)26(53-24(2)60)23-73-49-41(70)39(68)45(32(22-59)78-49)80-52-42(71)46(35(64)29(19-56)76-52)81-48-33(54-25(3)61)37(66)44(31(21-58)77-48)79-51-43(72)47(36(65)30(20-57)75-51)82-50-40(69)38(67)34(63)28(18-55)74-50/h16-17,26-52,55-59,62-72H,4-15,18-23H2,1-3H3,(H,53,60)(H,54,61)/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-/m0/s1 > <INCHI_KEY> HMOQZEGDEFENEX-WATINQGFSA-N > <FORMULA> C52H92N2O28 > <MOLECULAR_WEIGHT> 1193.294 > <EXACT_MASS> 1192.58366033 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 174 > <JCHEM_AVERAGE_POLARIZABILITY> 125.49254750810555 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid > <ALOGPS_LOGP> 0.24 > <JCHEM_LOGP> -3.117578516333336 > <ALOGPS_LOGS> -2.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 5.986522282434586 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.304353619245215 > <JCHEM_PKA_STRONGEST_BASIC> 2.5083582433633174 > <JCHEM_POLAR_SURFACE_AREA> 481.16000000000014 > <JCHEM_REFRACTIVITY> 275.5470000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 32 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.41e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062506 (nLc5Cer)HMDB0062506 RDKit 3D nLc5Cer 174178 0 0 0 0 0 0 0 0999 V2000 17.0209 -1.6908 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7161 -1.2705 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9171 0.1356 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6640 0.6165 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 0.5949 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1810 0.9894 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8825 2.3319 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 2.8930 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 2.1036 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2108 1.8873 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 1.0853 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9144 -0.2859 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0452 -1.1726 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -1.4199 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5831 -1.1141 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2195 -0.4544 1.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0728 -0.5032 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -0.9345 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3057 0.1733 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -0.1103 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 0.9191 -1.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3748 1.5359 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.7196 -0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6329 -0.1469 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 0.5853 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.1136 -1.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6334 0.4758 -1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -0.3324 -1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2263 -0.6941 -2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 0.3413 -3.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8841 1.0012 -4.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 0.0795 -5.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.3554 -2.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3366 2.2445 -2.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.5186 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5746 1.1017 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.4906 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7890 1.3450 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9638 1.4660 0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0227 2.8058 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 2.8339 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4516 0.3512 0.8995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8997 -0.7715 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1928 -1.0569 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3254 -2.3687 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5459 -2.5351 1.6162 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6224 -3.8996 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8656 -4.0989 2.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6963 -2.3792 0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5359 -3.2495 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5639 -0.9589 0.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6014 -0.5353 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2326 0.5442 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1371 1.7032 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1485 2.0369 -1.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8859 3.3130 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0303 4.4103 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1080 0.9431 -2.0074 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1921 1.5009 -2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6130 0.1528 -0.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.8721 0.6687 -0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6517 0.2527 0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7538 -0.8683 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2006 -0.9228 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0222 0.1853 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 -0.1001 1.8364 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6484 0.5241 3.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 0.2394 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0840 -0.7732 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.9853 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -2.9722 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -2.3723 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 0.2444 -0.4572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3434 -0.5885 0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.5014 -2.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1195 -1.8437 -2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.3947 -2.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 1.5166 -3.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.9257 1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -1.9902 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 -3.2795 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -1.9435 3.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0613 -2.8170 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9854 -1.3618 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8368 -1.2595 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9352 -1.3884 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4842 -1.9719 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7013 0.0958 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2262 0.8181 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5351 -0.0910 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8440 1.6564 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3676 -0.4525 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7095 1.2006 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 0.1741 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4682 0.8163 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7536 2.4851 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1023 3.0493 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9897 3.8484 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5927 3.3191 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1897 1.1734 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1336 2.7270 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4594 1.4964 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7958 2.8881 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 1.6182 3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 1.0391 3.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9271 -0.2718 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9387 -0.8309 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5605 -2.1787 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 -0.7803 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 -1.9412 3.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -1.3870 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 0.6770 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0849 0.3312 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 -1.9170 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 0.1822 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 1.1602 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 1.7137 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 1.4036 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -0.6525 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -0.9964 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 1.5271 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.0734 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.3208 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -0.0553 -3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 1.7570 -4.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 1.5540 -3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 0.2961 -5.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 1.8266 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 3.1996 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -0.4265 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 -0.4412 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7589 1.6083 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 2.8958 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 3.5983 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0081 2.9200 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 0.7312 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 -0.3635 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7172 -1.7796 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4286 -4.7108 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8648 -4.0275 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9289 -3.3559 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6250 -2.5800 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3237 -3.7847 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4424 -0.3268 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6908 0.7505 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6545 2.3291 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6934 3.4750 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2541 3.1614 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7822 4.7558 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6449 0.2283 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8208 2.0497 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7877 -0.8946 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8433 1.1512 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9930 1.1105 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3696 -1.5486 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1464 -1.8823 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5127 -0.0520 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 -1.1894 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 0.0736 3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 1.1716 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -3.9847 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -2.6556 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 -3.0925 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 -2.8821 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 1.2436 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.1334 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.4972 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.1343 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -0.1314 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 1.8020 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -3.2263 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -4.1325 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -3.4725 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -1.0840 3.9419 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 2 3 15 16 1 0 16 17 1 0 16 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 23 26 1 0 26 27 1 0 27 28 1 0 28 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 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 46 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 51 64 1 0 64 65 1 0 42 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 2 3 70 71 1 0 70 72 1 0 35 73 1 0 73 74 1 0 26 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 18 79 1 0 79 80 2 3 80 81 1 0 80 82 1 0 77 21 1 0 73 28 1 0 68 37 1 0 64 44 1 0 62 53 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 0 2 87 1 0 3 88 1 0 3 89 1 0 4 90 1 0 4 91 1 0 5 92 1 0 5 93 1 0 6 94 1 0 6 95 1 0 7 96 1 0 7 97 1 0 8 98 1 0 8 99 1 0 9100 1 0 9101 1 0 10102 1 0 10103 1 0 11104 1 0 11105 1 0 12106 1 0 12107 1 0 13108 1 0 13109 1 0 14110 1 0 15111 1 0 16112 1 1 17113 1 0 18114 1 6 19115 1 0 19116 1 0 21117 1 6 23118 1 1 24119 1 0 24120 1 0 25121 1 0 26122 1 1 28123 1 1 30124 1 6 31125 1 0 31126 1 0 32127 1 0 33128 1 6 34129 1 0 35130 1 6 37131 1 6 39132 1 6 40133 1 0 40134 1 0 41135 1 0 42136 1 1 44137 1 1 46138 1 1 47139 1 0 47140 1 0 48141 1 0 49142 1 1 50143 1 0 51144 1 1 53145 1 1 55146 1 6 56147 1 0 56148 1 0 57149 1 0 58150 1 6 59151 1 0 60152 1 6 61153 1 0 62154 1 1 63155 1 0 64156 1 6 65157 1 0 66158 1 1 67159 1 0 68160 1 1 71161 1 0 71162 1 0 71163 1 0 72164 1 0 73165 1 1 74166 1 0 75167 1 6 76168 1 0 77169 1 6 78170 1 0 81171 1 0 81172 1 0 81173 1 0 82174 1 0 M END PDB for HMDB0062506 (nLc5Cer)HEADER PROTEIN 23-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-MAR-17 0 HETATM 1 H UNK 0 -29.002 -9.716 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -29.293 -8.204 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -28.129 -7.196 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -26.674 -7.700 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -25.509 -6.692 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -24.054 -7.196 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -22.890 -6.188 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -21.435 -6.692 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -21.144 -8.204 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.689 -8.708 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.525 -7.700 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -17.070 -8.204 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -15.905 -7.196 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -14.450 -7.700 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -13.286 -6.692 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -30.748 -7.700 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 -31.039 -6.188 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 -31.912 -8.708 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 -30.457 -9.212 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 -31.621 -10.220 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -33.367 -8.204 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 -32.203 -7.196 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 -33.658 -6.692 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -35.114 -6.188 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -35.405 -4.676 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -33.949 -5.180 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 -36.860 -4.171 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -37.151 -2.659 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 -37.442 -1.147 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 -38.606 -2.155 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -39.770 -3.163 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -35.987 -1.651 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 -34.822 -0.643 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 -36.278 -0.139 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -37.733 0.365 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -36.569 1.373 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 -38.897 -0.643 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -40.352 -0.139 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -41.807 0.365 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 -41.516 -1.147 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -42.971 -0.643 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -40.643 1.373 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 -40.934 2.886 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 -42.098 1.878 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -39.479 2.382 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 -38.315 3.390 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 -39.770 3.894 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -41.225 4.398 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 -40.061 5.406 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 -42.389 3.390 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -43.845 3.894 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 -45.300 4.398 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 -45.009 2.886 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -46.464 3.390 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -44.136 5.406 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 -44.427 6.918 0.000 0.00 0.00 H+0 HETATM 57 O UNK 0 -45.591 5.910 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -45.882 7.422 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 -47.046 6.414 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 -44.718 8.431 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -45.009 9.943 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 -45.300 11.455 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 -43.845 10.951 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -44.136 12.463 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -46.464 10.447 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 -47.919 10.951 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 -46.755 11.959 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -47.628 9.439 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 -48.792 8.431 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 -49.083 9.943 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -50.247 8.935 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 -50.538 10.447 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 -49.956 7.422 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -51.120 6.414 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 -52.284 5.406 0.000 0.00 0.00 H+0 HETATM 76 C UNK 0 -50.829 4.902 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -49.374 4.398 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -52.575 6.918 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 -54.031 7.422 0.000 0.00 0.00 H+0 HETATM 80 O UNK 0 -53.740 5.910 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -52.867 8.431 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 -53.158 9.943 0.000 0.00 0.00 H+0 HETATM 83 O UNK 0 -54.322 8.935 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -51.702 9.439 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 -51.411 7.927 0.000 0.00 0.00 H+0 HETATM 86 O UNK 0 -51.993 10.951 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -47.337 7.927 0.000 0.00 0.00 C+0 HETATM 88 H UNK 0 -46.173 8.935 0.000 0.00 0.00 H+0 HETATM 89 O UNK 0 -48.501 6.918 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -42.971 6.414 0.000 0.00 0.00 C+0 HETATM 91 H UNK 0 -41.807 7.422 0.000 0.00 0.00 H+0 HETATM 92 O UNK 0 -43.262 7.927 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -41.516 5.910 0.000 0.00 0.00 C+0 HETATM 94 H UNK 0 -42.680 4.902 0.000 0.00 0.00 H+0 HETATM 95 N UNK 0 -40.352 6.918 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 -40.643 8.431 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -39.479 9.439 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -42.098 8.935 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -38.024 1.878 0.000 0.00 0.00 C+0 HETATM 100 H UNK 0 -39.188 0.869 0.000 0.00 0.00 H+0 HETATM 101 O UNK 0 -36.860 2.886 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -34.531 -2.155 0.000 0.00 0.00 C+0 HETATM 103 H UNK 0 -33.076 -2.659 0.000 0.00 0.00 H+0 HETATM 104 O UNK 0 -33.367 -1.147 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -34.240 -3.667 0.000 0.00 0.00 C+0 HETATM 106 H UNK 0 -35.696 -3.163 0.000 0.00 0.00 H+0 HETATM 107 O UNK 0 -32.785 -4.171 0.000 0.00 0.00 O+0 HETATM 108 N UNK 0 -34.531 -9.212 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 -34.240 -10.724 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -35.405 -11.733 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 -32.785 -11.229 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 16 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 CONECT 16 2 17 18 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 23 108 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 105 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 32 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 28 33 34 102 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 99 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 40 42 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 CONECT 42 38 43 44 45 CONECT 43 42 CONECT 44 42 CONECT 45 42 46 47 99 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 93 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 55 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 51 56 57 90 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 87 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 65 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 CONECT 65 61 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 69 70 87 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 84 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 78 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 74 79 80 81 CONECT 79 78 CONECT 80 78 CONECT 81 78 82 83 84 CONECT 82 81 CONECT 83 81 CONECT 84 81 71 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 68 58 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 55 91 92 93 CONECT 91 90 CONECT 92 90 CONECT 93 90 48 94 95 CONECT 94 93 CONECT 95 93 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 45 35 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 32 103 104 105 CONECT 103 102 CONECT 104 102 CONECT 105 102 25 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 21 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 MASTER 0 0 0 0 0 0 0 0 111 0 230 0 END 3D PDB for HMDB0062506 (nLc5Cer)COMPND HMDB0062506 HETATM 1 C1 UNL 1 17.021 -1.691 -3.009 1.00 0.00 C HETATM 2 C2 UNL 1 15.716 -1.271 -2.329 1.00 0.00 C HETATM 3 C3 UNL 1 15.917 0.136 -1.855 1.00 0.00 C HETATM 4 C4 UNL 1 14.664 0.617 -1.135 1.00 0.00 C HETATM 5 C5 UNL 1 13.511 0.595 -2.058 1.00 0.00 C HETATM 6 C6 UNL 1 12.181 0.989 -1.560 1.00 0.00 C HETATM 7 C7 UNL 1 11.882 2.332 -1.065 1.00 0.00 C HETATM 8 C8 UNL 1 12.610 2.893 0.094 1.00 0.00 C HETATM 9 C9 UNL 1 12.568 2.104 1.361 1.00 0.00 C HETATM 10 C10 UNL 1 11.211 1.887 1.944 1.00 0.00 C HETATM 11 C11 UNL 1 11.332 1.085 3.220 1.00 0.00 C HETATM 12 C12 UNL 1 11.914 -0.286 3.011 1.00 0.00 C HETATM 13 C13 UNL 1 11.045 -1.173 2.129 1.00 0.00 C HETATM 14 C14 UNL 1 9.747 -1.420 2.792 1.00 0.00 C HETATM 15 C15 UNL 1 8.583 -1.114 2.355 1.00 0.00 C HETATM 16 C16 UNL 1 8.220 -0.454 1.120 1.00 0.00 C HETATM 17 O1 UNL 1 9.073 -0.503 0.053 1.00 0.00 O HETATM 18 C17 UNL 1 6.815 -0.935 0.699 1.00 0.00 C HETATM 19 C18 UNL 1 6.306 0.173 -0.223 1.00 0.00 C HETATM 20 O2 UNL 1 4.979 -0.110 -0.512 1.00 0.00 O HETATM 21 C19 UNL 1 4.414 0.919 -1.252 1.00 0.00 C HETATM 22 O3 UNL 1 3.375 1.536 -0.583 1.00 0.00 O HETATM 23 C20 UNL 1 2.356 0.720 -0.195 1.00 0.00 C HETATM 24 C21 UNL 1 2.633 -0.147 1.009 1.00 0.00 C HETATM 25 O4 UNL 1 2.942 0.585 2.137 1.00 0.00 O HETATM 26 C22 UNL 1 1.786 -0.114 -1.323 1.00 0.00 C HETATM 27 O5 UNL 1 0.633 0.476 -1.843 1.00 0.00 O HETATM 28 C23 UNL 1 -0.447 -0.332 -1.595 1.00 0.00 C HETATM 29 O6 UNL 1 -1.226 -0.694 -2.631 1.00 0.00 O HETATM 30 C24 UNL 1 -1.849 0.341 -3.296 1.00 0.00 C HETATM 31 C25 UNL 1 -0.884 1.001 -4.243 1.00 0.00 C HETATM 32 O7 UNL 1 -0.405 0.080 -5.174 1.00 0.00 O HETATM 33 C26 UNL 1 -2.379 1.355 -2.294 1.00 0.00 C HETATM 34 O8 UNL 1 -1.337 2.245 -2.049 1.00 0.00 O HETATM 35 C27 UNL 1 -2.669 0.519 -1.036 1.00 0.00 C HETATM 36 O9 UNL 1 -3.575 1.102 -0.227 1.00 0.00 O HETATM 37 C28 UNL 1 -4.830 0.491 -0.095 1.00 0.00 C HETATM 38 O10 UNL 1 -5.789 1.345 -0.578 1.00 0.00 O HETATM 39 C29 UNL 1 -6.964 1.466 0.058 1.00 0.00 C HETATM 40 C30 UNL 1 -7.023 2.806 0.797 1.00 0.00 C HETATM 41 O11 UNL 1 -8.294 2.834 1.409 1.00 0.00 O HETATM 42 C31 UNL 1 -7.452 0.351 0.899 1.00 0.00 C HETATM 43 O12 UNL 1 -7.900 -0.772 0.168 1.00 0.00 O HETATM 44 C32 UNL 1 -9.193 -1.057 0.517 1.00 0.00 C HETATM 45 O13 UNL 1 -9.325 -2.369 1.016 1.00 0.00 O HETATM 46 C33 UNL 1 -10.546 -2.535 1.616 1.00 0.00 C HETATM 47 C34 UNL 1 -10.622 -3.900 2.251 1.00 0.00 C HETATM 48 O14 UNL 1 -11.866 -4.099 2.881 1.00 0.00 O HETATM 49 C35 UNL 1 -11.696 -2.379 0.610 1.00 0.00 C HETATM 50 O15 UNL 1 -11.536 -3.250 -0.437 1.00 0.00 O HETATM 51 C36 UNL 1 -11.564 -0.959 0.088 1.00 0.00 C HETATM 52 O16 UNL 1 -12.601 -0.535 -0.681 1.00 0.00 O HETATM 53 C37 UNL 1 -13.233 0.544 -0.093 1.00 0.00 C HETATM 54 O17 UNL 1 -13.137 1.703 -0.806 1.00 0.00 O HETATM 55 C38 UNL 1 -14.149 2.037 -1.646 1.00 0.00 C HETATM 56 C39 UNL 1 -14.886 3.313 -1.240 1.00 0.00 C HETATM 57 O18 UNL 1 -14.030 4.410 -1.215 1.00 0.00 O HETATM 58 C40 UNL 1 -15.108 0.943 -2.007 1.00 0.00 C HETATM 59 O19 UNL 1 -16.192 1.501 -2.711 1.00 0.00 O HETATM 60 C41 UNL 1 -15.613 0.153 -0.840 1.00 0.00 C HETATM 61 O20 UNL 1 -16.872 0.669 -0.507 1.00 0.00 O HETATM 62 C42 UNL 1 -14.652 0.253 0.305 1.00 0.00 C HETATM 63 O21 UNL 1 -14.754 -0.868 1.133 1.00 0.00 O HETATM 64 C43 UNL 1 -10.201 -0.923 -0.609 1.00 0.00 C HETATM 65 O22 UNL 1 -10.022 0.185 -1.395 1.00 0.00 O HETATM 66 C44 UNL 1 -6.387 -0.100 1.836 1.00 0.00 C HETATM 67 O23 UNL 1 -6.648 0.524 3.085 1.00 0.00 O HETATM 68 C45 UNL 1 -5.033 0.239 1.369 1.00 0.00 C HETATM 69 N1 UNL 1 -4.084 -0.773 1.861 1.00 0.00 N HETATM 70 C46 UNL 1 -4.155 -1.985 1.468 1.00 0.00 C HETATM 71 C47 UNL 1 -3.183 -2.972 1.986 1.00 0.00 C HETATM 72 O24 UNL 1 -5.118 -2.372 0.575 1.00 0.00 O HETATM 73 C48 UNL 1 -1.312 0.244 -0.457 1.00 0.00 C HETATM 74 O25 UNL 1 -1.343 -0.588 0.629 1.00 0.00 O HETATM 75 C49 UNL 1 2.748 -0.501 -2.378 1.00 0.00 C HETATM 76 O26 UNL 1 3.119 -1.844 -2.216 1.00 0.00 O HETATM 77 C50 UNL 1 3.912 0.395 -2.561 1.00 0.00 C HETATM 78 O27 UNL 1 3.465 1.517 -3.287 1.00 0.00 O HETATM 79 N2 UNL 1 6.000 -0.926 1.920 1.00 0.00 N HETATM 80 C51 UNL 1 5.478 -1.990 2.396 1.00 0.00 C HETATM 81 C52 UNL 1 5.694 -3.279 1.708 1.00 0.00 C HETATM 82 O28 UNL 1 4.719 -1.943 3.543 1.00 0.00 O HETATM 83 H1 UNL 1 17.061 -2.817 -2.988 1.00 0.00 H HETATM 84 H2 UNL 1 16.985 -1.362 -4.054 1.00 0.00 H HETATM 85 H3 UNL 1 17.837 -1.260 -2.407 1.00 0.00 H HETATM 86 H4 UNL 1 14.935 -1.388 -3.102 1.00 0.00 H HETATM 87 H5 UNL 1 15.484 -1.972 -1.506 1.00 0.00 H HETATM 88 H6 UNL 1 16.701 0.096 -1.045 1.00 0.00 H HETATM 89 H7 UNL 1 16.226 0.818 -2.671 1.00 0.00 H HETATM 90 H8 UNL 1 14.535 -0.091 -0.277 1.00 0.00 H HETATM 91 H9 UNL 1 14.844 1.656 -0.759 1.00 0.00 H HETATM 92 H10 UNL 1 13.368 -0.453 -2.493 1.00 0.00 H HETATM 93 H11 UNL 1 13.709 1.201 -2.986 1.00 0.00 H HETATM 94 H12 UNL 1 11.815 0.174 -0.858 1.00 0.00 H HETATM 95 H13 UNL 1 11.468 0.816 -2.453 1.00 0.00 H HETATM 96 H14 UNL 1 10.754 2.485 -0.963 1.00 0.00 H HETATM 97 H15 UNL 1 12.102 3.049 -1.938 1.00 0.00 H HETATM 98 H16 UNL 1 11.990 3.848 0.367 1.00 0.00 H HETATM 99 H17 UNL 1 13.593 3.319 -0.070 1.00 0.00 H HETATM 100 H18 UNL 1 13.190 1.173 1.295 1.00 0.00 H HETATM 101 H19 UNL 1 13.134 2.727 2.123 1.00 0.00 H HETATM 102 H20 UNL 1 10.459 1.496 1.250 1.00 0.00 H HETATM 103 H21 UNL 1 10.796 2.888 2.275 1.00 0.00 H HETATM 104 H22 UNL 1 12.025 1.618 3.914 1.00 0.00 H HETATM 105 H23 UNL 1 10.369 1.039 3.771 1.00 0.00 H HETATM 106 H24 UNL 1 12.927 -0.272 2.612 1.00 0.00 H HETATM 107 H25 UNL 1 11.939 -0.831 4.010 1.00 0.00 H HETATM 108 H26 UNL 1 11.560 -2.179 2.030 1.00 0.00 H HETATM 109 H27 UNL 1 10.994 -0.780 1.112 1.00 0.00 H HETATM 110 H28 UNL 1 9.819 -1.941 3.804 1.00 0.00 H HETATM 111 H29 UNL 1 7.721 -1.387 3.022 1.00 0.00 H HETATM 112 H30 UNL 1 8.082 0.677 1.312 1.00 0.00 H HETATM 113 H31 UNL 1 9.085 0.331 -0.493 1.00 0.00 H HETATM 114 H32 UNL 1 6.817 -1.917 0.273 1.00 0.00 H HETATM 115 H33 UNL 1 6.963 0.182 -1.091 1.00 0.00 H HETATM 116 H34 UNL 1 6.383 1.160 0.266 1.00 0.00 H HETATM 117 H35 UNL 1 5.199 1.714 -1.400 1.00 0.00 H HETATM 118 H36 UNL 1 1.512 1.404 0.133 1.00 0.00 H HETATM 119 H37 UNL 1 1.640 -0.652 1.252 1.00 0.00 H HETATM 120 H38 UNL 1 3.304 -0.996 0.804 1.00 0.00 H HETATM 121 H39 UNL 1 3.062 1.527 1.891 1.00 0.00 H HETATM 122 H40 UNL 1 1.456 -1.073 -0.826 1.00 0.00 H HETATM 123 H41 UNL 1 -0.098 -1.321 -1.115 1.00 0.00 H HETATM 124 H42 UNL 1 -2.730 -0.055 -3.888 1.00 0.00 H HETATM 125 H43 UNL 1 -1.496 1.757 -4.823 1.00 0.00 H HETATM 126 H44 UNL 1 -0.095 1.554 -3.716 1.00 0.00 H HETATM 127 H45 UNL 1 0.521 0.296 -5.461 1.00 0.00 H HETATM 128 H46 UNL 1 -3.280 1.827 -2.701 1.00 0.00 H HETATM 129 H47 UNL 1 -1.655 3.200 -2.053 1.00 0.00 H HETATM 130 H48 UNL 1 -3.084 -0.426 -1.436 1.00 0.00 H HETATM 131 H49 UNL 1 -4.881 -0.441 -0.705 1.00 0.00 H HETATM 132 H50 UNL 1 -7.759 1.608 -0.762 1.00 0.00 H HETATM 133 H51 UNL 1 -6.273 2.896 1.579 1.00 0.00 H HETATM 134 H52 UNL 1 -6.960 3.598 0.044 1.00 0.00 H HETATM 135 H53 UNL 1 -9.008 2.920 0.728 1.00 0.00 H HETATM 136 H54 UNL 1 -8.346 0.731 1.497 1.00 0.00 H HETATM 137 H55 UNL 1 -9.583 -0.363 1.317 1.00 0.00 H HETATM 138 H56 UNL 1 -10.717 -1.780 2.427 1.00 0.00 H HETATM 139 H57 UNL 1 -10.429 -4.711 1.502 1.00 0.00 H HETATM 140 H58 UNL 1 -9.865 -4.028 3.049 1.00 0.00 H HETATM 141 H59 UNL 1 -11.929 -3.356 3.544 1.00 0.00 H HETATM 142 H60 UNL 1 -12.625 -2.580 1.134 1.00 0.00 H HETATM 143 H61 UNL 1 -12.324 -3.785 -0.682 1.00 0.00 H HETATM 144 H62 UNL 1 -11.442 -0.327 1.011 1.00 0.00 H HETATM 145 H63 UNL 1 -12.691 0.750 0.884 1.00 0.00 H HETATM 146 H64 UNL 1 -13.654 2.329 -2.631 1.00 0.00 H HETATM 147 H65 UNL 1 -15.693 3.475 -1.983 1.00 0.00 H HETATM 148 H66 UNL 1 -15.254 3.161 -0.216 1.00 0.00 H HETATM 149 H67 UNL 1 -13.782 4.756 -2.104 1.00 0.00 H HETATM 150 H68 UNL 1 -14.645 0.228 -2.739 1.00 0.00 H HETATM 151 H69 UNL 1 -15.821 2.050 -3.465 1.00 0.00 H HETATM 152 H70 UNL 1 -15.788 -0.895 -1.184 1.00 0.00 H HETATM 153 H71 UNL 1 -16.843 1.151 0.344 1.00 0.00 H HETATM 154 H72 UNL 1 -14.993 1.111 0.955 1.00 0.00 H HETATM 155 H73 UNL 1 -15.370 -1.549 0.755 1.00 0.00 H HETATM 156 H74 UNL 1 -10.146 -1.882 -1.191 1.00 0.00 H HETATM 157 H75 UNL 1 -9.513 -0.052 -2.211 1.00 0.00 H HETATM 158 H76 UNL 1 -6.442 -1.189 2.068 1.00 0.00 H HETATM 159 H77 UNL 1 -7.417 0.074 3.523 1.00 0.00 H HETATM 160 H78 UNL 1 -4.709 1.172 1.916 1.00 0.00 H HETATM 161 H79 UNL 1 -3.646 -3.985 2.116 1.00 0.00 H HETATM 162 H80 UNL 1 -2.872 -2.656 2.991 1.00 0.00 H HETATM 163 H81 UNL 1 -2.341 -3.092 1.263 1.00 0.00 H HETATM 164 H82 UNL 1 -4.882 -2.882 -0.244 1.00 0.00 H HETATM 165 H83 UNL 1 -0.865 1.244 -0.209 1.00 0.00 H HETATM 166 H84 UNL 1 -0.917 -0.133 1.408 1.00 0.00 H HETATM 167 H85 UNL 1 2.184 -0.497 -3.356 1.00 0.00 H HETATM 168 H86 UNL 1 2.813 -2.134 -1.343 1.00 0.00 H HETATM 169 H87 UNL 1 4.714 -0.131 -3.138 1.00 0.00 H HETATM 170 H88 UNL 1 2.612 1.802 -2.914 1.00 0.00 H HETATM 171 H89 UNL 1 5.308 -3.226 0.666 1.00 0.00 H HETATM 172 H90 UNL 1 5.245 -4.133 2.273 1.00 0.00 H HETATM 173 H91 UNL 1 6.806 -3.473 1.714 1.00 0.00 H HETATM 174 H92 UNL 1 4.329 -1.084 3.942 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 86 87 CONECT 3 4 88 89 CONECT 4 5 90 91 CONECT 5 6 92 93 CONECT 6 7 94 95 CONECT 7 8 96 97 CONECT 8 9 98 99 CONECT 9 10 100 101 CONECT 10 11 102 103 CONECT 11 12 104 105 CONECT 12 13 106 107 CONECT 13 14 108 109 CONECT 14 15 15 110 CONECT 15 16 111 CONECT 16 17 18 112 CONECT 17 113 CONECT 18 19 79 114 CONECT 19 20 115 116 CONECT 20 21 CONECT 21 22 77 117 CONECT 22 23 CONECT 23 24 26 118 CONECT 24 25 119 120 CONECT 25 121 CONECT 26 27 75 122 CONECT 27 28 CONECT 28 29 73 123 CONECT 29 30 CONECT 30 31 33 124 CONECT 31 32 125 126 CONECT 32 127 CONECT 33 34 35 128 CONECT 34 129 CONECT 35 36 73 130 CONECT 36 37 CONECT 37 38 68 131 CONECT 38 39 CONECT 39 40 42 132 CONECT 40 41 133 134 CONECT 41 135 CONECT 42 43 66 136 CONECT 43 44 CONECT 44 45 64 137 CONECT 45 46 CONECT 46 47 49 138 CONECT 47 48 139 140 CONECT 48 141 CONECT 49 50 51 142 CONECT 50 143 CONECT 51 52 64 144 CONECT 52 53 CONECT 53 54 62 145 CONECT 54 55 CONECT 55 56 58 146 CONECT 56 57 147 148 CONECT 57 149 CONECT 58 59 60 150 CONECT 59 151 CONECT 60 61 62 152 CONECT 61 153 CONECT 62 63 154 CONECT 63 155 CONECT 64 65 156 CONECT 65 157 CONECT 66 67 68 158 CONECT 67 159 CONECT 68 69 160 CONECT 69 70 70 CONECT 70 71 72 CONECT 71 161 162 163 CONECT 72 164 CONECT 73 74 165 CONECT 74 166 CONECT 75 76 77 167 CONECT 76 168 CONECT 77 78 169 CONECT 78 170 CONECT 79 80 80 CONECT 80 81 82 CONECT 81 171 172 173 CONECT 82 174 END SMILES for HMDB0062506 (nLc5Cer)[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O INCHI for HMDB0062506 (nLc5Cer)InChI=1S/C52H92N2O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(62)26(53-24(2)60)23-73-49-41(70)39(68)45(32(22-59)78-49)80-52-42(71)46(35(64)29(19-56)76-52)81-48-33(54-25(3)61)37(66)44(31(21-58)77-48)79-51-43(72)47(36(65)30(20-57)75-51)82-50-40(69)38(67)34(63)28(18-55)74-50/h16-17,26-52,55-59,62-72H,4-15,18-23H2,1-3H3,(H,53,60)(H,54,61)/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-/m0/s1 3D Structure for HMDB0062506 (nLc5Cer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H92N2O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1193.294 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1192.58366033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H92N2O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(62)26(53-24(2)60)23-73-49-41(70)39(68)45(32(22-59)78-49)80-52-42(71)46(35(64)29(19-56)76-52)81-48-33(54-25(3)61)37(66)44(31(21-58)77-48)79-51-43(72)47(36(65)30(20-57)75-51)82-50-40(69)38(67)34(63)28(18-55)74-50/h16-17,26-52,55-59,62-72H,4-15,18-23H2,1-3H3,(H,53,60)(H,54,61)/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HMOQZEGDEFENEX-WATINQGFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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