Showing metabocard for nLc6Cer (HMDB0062507)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-23 02:54:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | nLc6Cer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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 HMDB0062507 (nLc6Cer)Mrv1652303231703542D 130135 0 0 1 0 999 V2000 -13.5749 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5749 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2894 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0039 -14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.4328 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0039 -16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7184 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8605 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5749 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0039 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2894 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4315 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -21.0375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1460 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -22.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -22.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -23.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1460 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -23.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -23.9250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -24.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -23.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0026 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -23.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -24.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -25.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -25.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -27.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -26.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -27.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -27.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0026 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -27.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -27.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1447 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -27.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -28.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -29.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -28.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -28.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -29.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -29.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -28.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -28.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -25.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5737 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -26.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -25.1625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0026 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -24.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -25.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -22.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -22.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -21.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5749 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -22.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -21.0375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8605 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -21.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2894 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2894 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.7184 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 -11.1375 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 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 1 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 6 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 6 0 0 0 74 76 1 1 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 81 80 1 6 0 0 0 81 82 1 1 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 1 0 0 0 84 86 1 6 0 0 0 86 87 1 0 0 0 0 84 88 1 0 0 0 0 88 89 1 1 0 0 0 88 90 1 6 0 0 0 88 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 6 0 0 0 91 94 1 0 0 0 0 81 94 1 0 0 0 0 94 95 1 6 0 0 0 94 96 1 6 0 0 0 78 97 1 0 0 0 0 97 98 1 6 0 0 0 97 99 1 1 0 0 0 97100 1 0 0 0 0 71100 1 0 0 0 0 100101 1 1 0 0 0 100102 1 1 0 0 0 102103 2 0 0 0 0 103104 1 4 0 0 0 103105 1 0 0 0 0 68106 1 0 0 0 0 58106 1 0 0 0 0 106107 1 1 0 0 0 106108 1 1 0 0 0 55109 1 0 0 0 0 109110 1 1 0 0 0 109111 1 6 0 0 0 109112 1 0 0 0 0 48112 1 0 0 0 0 112113 1 6 0 0 0 112114 1 6 0 0 0 114115 2 0 0 0 0 115116 1 4 0 0 0 115117 1 0 0 0 0 45118 1 0 0 0 0 35118 1 0 0 0 0 118119 1 6 0 0 0 118120 1 6 0 0 0 32121 1 0 0 0 0 121122 1 6 0 0 0 121123 1 1 0 0 0 121124 1 0 0 0 0 25124 1 0 0 0 0 124125 1 1 0 0 0 124126 1 1 0 0 0 21127 1 1 0 0 0 127128 2 0 0 0 0 128129 1 4 0 0 0 128130 1 0 0 0 0 M END 3D MOL for HMDB0062507 (nLc6Cer)HMDB0062507
RDKit 3D
nLc6Cer
201206 0 0 0 0 0 0 0 0999 V2000
16.3420 8.8144 3.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6807 8.7285 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2314 8.3403 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2103 7.0050 3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7720 6.5292 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8717 5.2027 3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4732 4.5990 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 5.5083 5.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3687 5.1187 5.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 4.7909 4.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3899 3.5692 3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1439 3.3046 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 3.1301 3.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 2.8679 2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 1.7491 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.4953 1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1546 0.2076 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 1.5678 2.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3931 0.4496 3.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 0.4673 3.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 -0.5394 4.8145 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -1.6026 4.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 -1.9130 4.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7057 -3.0992 4.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -3.4085 5.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 -0.6800 4.9515 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2344 -0.8430 5.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -0.1658 4.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6098 0.8792 4.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 1.7924 3.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8379 2.8459 4.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3408 3.8249 3.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 1.2339 2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1584 0.8879 3.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -0.0120 2.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2988 -0.5643 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 -0.5343 0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6889 0.4629 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9047 1.0308 -1.5939 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7397 2.0251 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 2.6453 -3.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4139 -0.0782 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0398 -0.2009 -2.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 0.3417 -3.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8227 -0.6570 -4.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -0.0035 -5.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8050 -1.0372 -6.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -1.8490 -6.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 0.8054 -5.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8833 0.4235 -5.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 0.5639 -3.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9478 -0.7969 -3.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 -1.3325 -2.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0657 -1.9083 -3.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 -3.2601 -3.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7369 -3.8294 -4.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -3.3046 -5.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -3.6863 -3.5404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7432 -4.9746 -3.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -5.1010 -4.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7900 -5.8344 -4.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 -7.1976 -4.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3476 -7.6540 -3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0062507 (nLc6Cer)
Mrv1652303231703542D
130135 0 0 1 0 999 V2000
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-10.0026 -22.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -21.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5749 -21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -22.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -21.0375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8605 -20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -21.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2894 -18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2894 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7184 -15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -11.1375 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 1 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 1 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 6 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 6 0 0 0
74 76 1 1 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
81 80 1 6 0 0 0
81 82 1 1 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 1 0 0 0
84 86 1 6 0 0 0
86 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 1 0 0 0
88 90 1 6 0 0 0
88 91 1 0 0 0 0
91 92 1 1 0 0 0
91 93 1 6 0 0 0
91 94 1 0 0 0 0
81 94 1 0 0 0 0
94 95 1 6 0 0 0
94 96 1 6 0 0 0
78 97 1 0 0 0 0
97 98 1 6 0 0 0
97 99 1 1 0 0 0
97100 1 0 0 0 0
71100 1 0 0 0 0
100101 1 1 0 0 0
100102 1 1 0 0 0
102103 2 0 0 0 0
103104 1 4 0 0 0
103105 1 0 0 0 0
68106 1 0 0 0 0
58106 1 0 0 0 0
106107 1 1 0 0 0
106108 1 1 0 0 0
55109 1 0 0 0 0
109110 1 1 0 0 0
109111 1 6 0 0 0
109112 1 0 0 0 0
48112 1 0 0 0 0
112113 1 6 0 0 0
112114 1 6 0 0 0
114115 2 0 0 0 0
115116 1 4 0 0 0
115117 1 0 0 0 0
45118 1 0 0 0 0
35118 1 0 0 0 0
118119 1 6 0 0 0
118120 1 6 0 0 0
32121 1 0 0 0 0
121122 1 6 0 0 0
121123 1 1 0 0 0
121124 1 0 0 0 0
25124 1 0 0 0 0
124125 1 1 0 0 0
124126 1 1 0 0 0
21127 1 1 0 0 0
127128 2 0 0 0 0
128129 1 4 0 0 0
128130 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062507
> <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@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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/C60H105N3O33/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(73)29(61-26(2)70)25-85-57-47(82)45(80)52(36(24-69)91-57)94-60-49(84)54(41(76)33(21-66)88-60)96-56-38(63-28(4)72)43(78)51(35(23-68)90-56)93-59-48(83)53(40(75)32(20-65)87-59)95-55-37(62-27(3)71)42(77)50(34(22-67)89-55)92-58-46(81)44(79)39(74)31(19-64)86-58/h17-18,29-60,64-69,73-84H,5-16,19-25H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58-,59-,60-/m0/s1
> <INCHI_KEY>
VSLUUOTXHBNIGP-XBDPQXKDSA-N
> <FORMULA>
C60H105N3O33
> <MOLECULAR_WEIGHT>
1396.488
> <EXACT_MASS>
1395.663032853
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
145.74237624196076
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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>
-4.356845228666664
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.575311244773249
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.072717444146298
> <JCHEM_PKA_STRONGEST_BASIC>
2.507867668600546
> <JCHEM_POLAR_SURFACE_AREA>
572.6700000000002
> <JCHEM_REFRACTIVITY>
319.5832999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.45e+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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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 HMDB0062507 (nLc6Cer)HMDB0062507
RDKit 3D
nLc6Cer
201206 0 0 0 0 0 0 0 0999 V2000
16.3420 8.8144 3.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6807 8.7285 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2314 8.3403 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2103 7.0050 3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7720 6.5292 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8717 5.2027 3.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4732 4.5990 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 5.5083 5.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3687 5.1187 5.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 4.7909 4.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3899 3.5692 3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1439 3.3046 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 3.1301 3.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 2.8679 2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 1.7491 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.4953 1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1546 0.2076 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 1.5678 2.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3931 0.4496 3.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 0.4673 3.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 -0.5394 4.8145 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -1.6026 4.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 -1.9130 4.9443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7057 -3.0992 4.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -3.4085 5.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 -0.6800 4.9515 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2344 -0.8430 5.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -0.1658 4.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6098 0.8792 4.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 1.7924 3.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8379 2.8459 4.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3408 3.8249 3.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 1.2339 2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1584 0.8879 3.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -0.0120 2.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2988 -0.5643 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 -0.5343 0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6889 0.4629 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9047 1.0308 -1.5939 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7397 2.0251 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 2.6453 -3.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4139 -0.0782 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0398 -0.2009 -2.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 0.3417 -3.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8227 -0.6570 -4.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -0.0035 -5.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8050 -1.0372 -6.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -1.8490 -6.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 0.8054 -5.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8833 0.4235 -5.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 0.5639 -3.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9478 -0.7969 -3.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 -1.3325 -2.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0657 -1.9083 -3.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 -3.2601 -3.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7369 -3.8294 -4.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -3.3046 -5.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -3.6863 -3.5404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7432 -4.9746 -3.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -5.1010 -4.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7900 -5.8344 -4.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 -7.1976 -4.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3476 -7.6540 -3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 -9.0398 -4.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -7.6957 -6.1044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1760 -8.4282 -6.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -6.4505 -6.9567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8735 -6.7450 -8.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 -5.5306 -6.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0570 -4.4528 -7.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -3.5860 -2.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2339 -3.8052 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -2.2537 -1.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4968 -2.4329 -0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -3.1933 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -3.3729 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -3.8434 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 1.1833 -3.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3694 2.4865 -3.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -1.3743 -2.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3866 -1.4330 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0247 -1.7643 -0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9542 -2.6912 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -3.9045 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -4.3247 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 -4.7908 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 -0.9121 3.3738 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6141 -2.1528 2.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 0.2045 6.0668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5675 1.5331 5.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 -0.0486 6.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3684 -0.8057 7.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 1.2939 1.4265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 2.0811 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 1.7734 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 3.2011 1.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6091 9.1466 4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1434 9.5815 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7604 7.8194 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1426 7.9166 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7656 9.7028 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 8.2309 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7265 9.0993 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7434 6.2396 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6910 7.0636 4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3314 7.2677 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2123 6.4754 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4407 4.4612 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3435 5.3234 4.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6415 3.5816 4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0310 4.5757 3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3265 5.7382 5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5829 6.5195 4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 5.9308 6.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5164 4.2380 6.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0922 5.6905 3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3091 4.7705 5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1983 3.6348 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 2.6799 4.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0642 4.1555 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3399 2.3498 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 2.2251 4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 4.0230 4.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 3.5991 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 1.0182 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 2.2112 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 0.0424 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 2.5452 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -0.5091 3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 0.6103 4.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -1.0092 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -2.2169 5.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -3.9948 4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 -2.8317 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -4.3484 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -0.0993 4.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 0.3523 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 2.3210 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 3.2735 5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6621 2.3254 5.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.8782 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1412 1.9927 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8032 0.6152 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 0.3053 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8258 -0.1662 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 1.5156 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 1.5799 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0742 2.8683 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3387 2.2260 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 0.2927 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 0.8775 -4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 0.6510 -6.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.5557 -7.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 -1.6343 -6.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -1.2622 -7.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2642 1.8750 -5.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 0.6709 -5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 1.0681 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.4777 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -3.7093 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -4.9410 -4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 -3.6211 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -3.8460 -6.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 -2.9743 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -4.0338 -5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -7.7750 -4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 -7.5075 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 -7.2400 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -9.5424 -3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -8.2823 -6.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -8.7261 -7.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 -5.9186 -6.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 -7.0434 -8.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -6.1258 -6.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 -4.3385 -7.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 -4.3793 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 -4.7842 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -1.7604 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -2.4273 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 -3.9130 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -4.0064 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -4.4660 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 1.2542 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 3.1426 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5472 -2.2183 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5947 -2.2400 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 -2.2303 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2561 -3.7915 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1715 -4.1935 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7218 -5.4039 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -5.7652 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9132 -1.0238 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2258 -2.8454 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -0.1837 7.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 1.8092 6.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 0.9697 6.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 -0.2611 8.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 2.2005 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 0.6693 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 2.2003 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 3.9923 1.8584 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
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
58 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 3
75 76 1 0
75 77 1 0
51 78 1 0
78 79 1 0
42 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 2 3
84 85 1 0
84 86 1 0
35 87 1 0
87 88 1 0
26 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
18 93 1 0
93 94 2 3
94 95 1 0
94 96 1 0
91 21 1 0
87 28 1 0
82 37 1 0
78 44 1 0
73 53 1 0
69 60 1 0
1 97 1 0
1 98 1 0
1 99 1 0
2100 1 0
2101 1 0
3102 1 0
3103 1 0
4104 1 0
4105 1 0
5106 1 0
5107 1 0
6108 1 0
6109 1 0
7110 1 0
7111 1 0
8112 1 0
8113 1 0
9114 1 0
9115 1 0
10116 1 0
10117 1 0
11118 1 0
11119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
15125 1 0
16126 1 6
17127 1 0
18128 1 1
19129 1 0
19130 1 0
21131 1 1
23132 1 1
24133 1 0
24134 1 0
25135 1 0
26136 1 6
28137 1 6
30138 1 6
31139 1 0
31140 1 0
32141 1 0
33142 1 6
34143 1 0
35144 1 6
37145 1 1
39146 1 1
40147 1 0
40148 1 0
41149 1 0
42150 1 6
44151 1 6
46152 1 6
47153 1 0
47154 1 0
48155 1 0
49156 1 1
50157 1 0
51158 1 1
53159 1 1
55160 1 1
56161 1 0
56162 1 0
57163 1 0
58164 1 6
60165 1 6
62166 1 1
63167 1 0
63168 1 0
64169 1 0
65170 1 6
66171 1 0
67172 1 6
68173 1 0
69174 1 1
70175 1 0
71176 1 1
72177 1 0
73178 1 1
76179 1 0
76180 1 0
76181 1 0
77182 1 0
78183 1 1
79184 1 0
80185 1 6
81186 1 0
82187 1 1
85188 1 0
85189 1 0
85190 1 0
86191 1 0
87192 1 1
88193 1 0
89194 1 1
90195 1 0
91196 1 1
92197 1 0
95198 1 0
95199 1 0
95200 1 0
96201 1 0
M END
PDB for HMDB0062507 (nLc6Cer)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 -25.340 -19.250 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -25.340 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -24.006 -21.560 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -22.673 -20.790 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -21.339 -21.560 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -20.005 -20.790 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -18.672 -21.560 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.004 -21.560 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -26.674 -21.560 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 -28.007 -22.330 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 -26.674 -23.100 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 -25.340 -22.330 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 -25.340 -23.870 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -28.007 -23.870 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 -26.674 -24.640 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 -28.007 -25.410 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -29.341 -26.180 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -29.341 -27.720 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -28.007 -26.950 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 -30.675 -28.490 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -30.675 -30.030 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 -30.675 -31.570 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 -32.008 -30.800 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -33.342 -30.030 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -29.341 -30.800 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 -28.007 -31.570 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 -29.341 -32.340 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -28.007 -33.110 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -29.341 -33.880 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 -26.674 -32.340 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -25.340 -33.110 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -24.006 -33.880 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 -24.006 -32.340 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -24.006 -30.800 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -25.340 -34.650 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 -25.340 -36.190 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 -24.006 -35.420 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -26.674 -35.420 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 -28.007 -36.190 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 -26.674 -36.960 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -25.340 -37.730 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 -26.674 -38.500 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 -24.006 -36.960 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -22.673 -37.730 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 -21.339 -38.500 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 -21.339 -36.960 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -20.005 -37.730 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -22.673 -39.270 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 -22.673 -40.810 0.000 0.00 0.00 H+0 HETATM 57 O UNK 0 -21.339 -40.040 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -21.339 -41.580 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 -20.005 -40.810 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 -22.673 -42.350 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -22.673 -43.890 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 -22.673 -45.430 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 -24.006 -44.660 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -25.340 -43.890 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -21.339 -44.660 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 -20.005 -45.430 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 -21.339 -46.200 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -20.005 -43.890 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 -18.672 -43.120 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 -18.672 -44.660 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -18.672 -46.200 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 -17.338 -45.430 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 -20.005 -46.970 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -20.005 -48.510 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 -20.005 -50.050 0.000 0.00 0.00 H+0 HETATM 76 C UNK 0 -21.339 -49.280 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -21.339 -50.820 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -18.672 -49.280 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 -17.338 -50.050 0.000 0.00 0.00 H+0 HETATM 80 O UNK 0 -18.672 -50.820 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -17.338 -51.590 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 -18.672 -52.360 0.000 0.00 0.00 H+0 HETATM 83 O UNK 0 -16.004 -50.820 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -14.670 -51.590 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 -13.337 -52.360 0.000 0.00 0.00 H+0 HETATM 86 C UNK 0 -13.337 -50.820 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -12.003 -51.590 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -14.670 -53.130 0.000 0.00 0.00 C+0 HETATM 89 H UNK 0 -14.670 -54.670 0.000 0.00 0.00 H+0 HETATM 90 O UNK 0 -13.337 -53.900 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -16.004 -53.900 0.000 0.00 0.00 C+0 HETATM 92 H UNK 0 -17.338 -54.670 0.000 0.00 0.00 H+0 HETATM 93 O UNK 0 -16.004 -55.440 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -17.338 -53.130 0.000 0.00 0.00 C+0 HETATM 95 H UNK 0 -16.004 -52.360 0.000 0.00 0.00 H+0 HETATM 96 O UNK 0 -18.672 -53.900 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -17.338 -48.510 0.000 0.00 0.00 C+0 HETATM 98 H UNK 0 -16.004 -47.740 0.000 0.00 0.00 H+0 HETATM 99 O UNK 0 -16.004 -49.280 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -17.338 -46.970 0.000 0.00 0.00 C+0 HETATM 101 H UNK 0 -18.672 -47.740 0.000 0.00 0.00 H+0 HETATM 102 N UNK 0 -16.004 -46.200 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 -14.670 -46.970 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -13.337 -46.200 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 -14.670 -48.510 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -20.005 -42.350 0.000 0.00 0.00 C+0 HETATM 107 H UNK 0 -21.339 -43.120 0.000 0.00 0.00 H+0 HETATM 108 O UNK 0 -18.672 -41.580 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -24.006 -40.040 0.000 0.00 0.00 C+0 HETATM 110 H UNK 0 -25.340 -40.810 0.000 0.00 0.00 H+0 HETATM 111 O UNK 0 -24.006 -41.580 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -25.340 -39.270 0.000 0.00 0.00 C+0 HETATM 113 H UNK 0 -24.006 -38.500 0.000 0.00 0.00 H+0 HETATM 114 N UNK 0 -26.674 -40.040 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 -28.007 -39.270 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -28.007 -37.730 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -29.341 -40.040 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -28.007 -34.650 0.000 0.00 0.00 C+0 HETATM 119 H UNK 0 -26.674 -33.880 0.000 0.00 0.00 H+0 HETATM 120 O UNK 0 -29.341 -35.420 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -28.007 -30.030 0.000 0.00 0.00 C+0 HETATM 122 H UNK 0 -26.674 -29.260 0.000 0.00 0.00 H+0 HETATM 123 O UNK 0 -26.674 -30.800 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -28.007 -28.490 0.000 0.00 0.00 C+0 HETATM 125 H UNK 0 -29.341 -29.260 0.000 0.00 0.00 H+0 HETATM 126 O UNK 0 -26.674 -27.720 0.000 0.00 0.00 O+0 HETATM 127 N UNK 0 -29.341 -23.100 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 -29.341 -21.560 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -28.007 -20.790 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -30.675 -20.790 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 23 127 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 124 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 34 121 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 118 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 47 118 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 112 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 57 109 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 106 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 70 106 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 100 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 97 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 83 94 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 86 88 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 CONECT 88 84 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 92 93 94 CONECT 92 91 CONECT 93 91 CONECT 94 91 81 95 96 CONECT 95 94 CONECT 96 94 CONECT 97 78 98 99 100 CONECT 98 97 CONECT 99 97 CONECT 100 97 71 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 68 58 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 55 110 111 112 CONECT 110 109 CONECT 111 109 CONECT 112 109 48 113 114 CONECT 113 112 CONECT 114 112 115 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 CONECT 118 45 35 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 32 122 123 124 CONECT 122 121 CONECT 123 121 CONECT 124 121 25 125 126 CONECT 125 124 CONECT 126 124 CONECT 127 21 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 MASTER 0 0 0 0 0 0 0 0 130 0 270 0 END 3D PDB for HMDB0062507 (nLc6Cer)COMPND HMDB0062507 HETATM 1 C1 UNL 1 16.342 8.814 3.502 1.00 0.00 C HETATM 2 C2 UNL 1 15.681 8.729 2.130 1.00 0.00 C HETATM 3 C3 UNL 1 14.231 8.340 2.322 1.00 0.00 C HETATM 4 C4 UNL 1 14.210 7.005 3.018 1.00 0.00 C HETATM 5 C5 UNL 1 12.772 6.529 3.254 1.00 0.00 C HETATM 6 C6 UNL 1 12.872 5.203 3.948 1.00 0.00 C HETATM 7 C7 UNL 1 11.473 4.599 4.216 1.00 0.00 C HETATM 8 C8 UNL 1 10.693 5.508 5.072 1.00 0.00 C HETATM 9 C9 UNL 1 9.369 5.119 5.567 1.00 0.00 C HETATM 10 C10 UNL 1 8.238 4.791 4.681 1.00 0.00 C HETATM 11 C11 UNL 1 8.390 3.569 3.867 1.00 0.00 C HETATM 12 C12 UNL 1 7.144 3.305 3.013 1.00 0.00 C HETATM 13 C13 UNL 1 5.906 3.130 3.849 1.00 0.00 C HETATM 14 C14 UNL 1 4.789 2.868 2.864 1.00 0.00 C HETATM 15 C15 UNL 1 4.090 1.749 2.913 1.00 0.00 C HETATM 16 C16 UNL 1 3.010 1.495 1.952 1.00 0.00 C HETATM 17 O1 UNL 1 3.155 0.208 1.426 1.00 0.00 O HETATM 18 C17 UNL 1 1.619 1.568 2.544 1.00 0.00 C HETATM 19 C18 UNL 1 1.393 0.450 3.541 1.00 0.00 C HETATM 20 O2 UNL 1 0.048 0.467 3.888 1.00 0.00 O HETATM 21 C19 UNL 1 -0.188 -0.539 4.815 1.00 0.00 C HETATM 22 O3 UNL 1 -0.890 -1.603 4.217 1.00 0.00 O HETATM 23 C20 UNL 1 -2.041 -1.913 4.944 1.00 0.00 C HETATM 24 C21 UNL 1 -2.706 -3.099 4.304 1.00 0.00 C HETATM 25 O4 UNL 1 -3.843 -3.408 5.059 1.00 0.00 O HETATM 26 C22 UNL 1 -2.888 -0.680 4.951 1.00 0.00 C HETATM 27 O5 UNL 1 -4.234 -0.843 5.115 1.00 0.00 O HETATM 28 C23 UNL 1 -4.921 -0.166 4.137 1.00 0.00 C HETATM 29 O6 UNL 1 -5.610 0.879 4.811 1.00 0.00 O HETATM 30 C24 UNL 1 -6.052 1.792 3.890 1.00 0.00 C HETATM 31 C25 UNL 1 -6.838 2.846 4.683 1.00 0.00 C HETATM 32 O7 UNL 1 -7.341 3.825 3.856 1.00 0.00 O HETATM 33 C26 UNL 1 -6.950 1.234 2.837 1.00 0.00 C HETATM 34 O8 UNL 1 -8.158 0.888 3.483 1.00 0.00 O HETATM 35 C27 UNL 1 -6.356 -0.012 2.206 1.00 0.00 C HETATM 36 O9 UNL 1 -7.299 -0.564 1.360 1.00 0.00 O HETATM 37 C28 UNL 1 -6.882 -0.534 0.058 1.00 0.00 C HETATM 38 O10 UNL 1 -7.689 0.463 -0.576 1.00 0.00 O HETATM 39 C29 UNL 1 -6.905 1.031 -1.594 1.00 0.00 C HETATM 40 C30 UNL 1 -7.740 2.025 -2.330 1.00 0.00 C HETATM 41 O11 UNL 1 -7.019 2.645 -3.371 1.00 0.00 O HETATM 42 C31 UNL 1 -6.414 -0.078 -2.523 1.00 0.00 C HETATM 43 O12 UNL 1 -5.040 -0.201 -2.487 1.00 0.00 O HETATM 44 C32 UNL 1 -4.398 0.342 -3.562 1.00 0.00 C HETATM 45 O13 UNL 1 -3.823 -0.657 -4.391 1.00 0.00 O HETATM 46 C33 UNL 1 -3.252 -0.003 -5.510 1.00 0.00 C HETATM 47 C34 UNL 1 -2.805 -1.037 -6.494 1.00 0.00 C HETATM 48 O14 UNL 1 -3.856 -1.849 -6.920 1.00 0.00 O HETATM 49 C35 UNL 1 -2.030 0.805 -5.053 1.00 0.00 C HETATM 50 O15 UNL 1 -0.883 0.424 -5.697 1.00 0.00 O HETATM 51 C36 UNL 1 -1.955 0.564 -3.529 1.00 0.00 C HETATM 52 O16 UNL 1 -1.948 -0.797 -3.391 1.00 0.00 O HETATM 53 C37 UNL 1 -0.929 -1.333 -2.616 1.00 0.00 C HETATM 54 O17 UNL 1 0.066 -1.908 -3.430 1.00 0.00 O HETATM 55 C38 UNL 1 -0.070 -3.260 -3.581 1.00 0.00 C HETATM 56 C39 UNL 1 0.737 -3.829 -4.703 1.00 0.00 C HETATM 57 O18 UNL 1 0.457 -3.305 -5.934 1.00 0.00 O HETATM 58 C40 UNL 1 -1.508 -3.686 -3.540 1.00 0.00 C HETATM 59 O19 UNL 1 -1.743 -4.975 -3.969 1.00 0.00 O HETATM 60 C41 UNL 1 -2.689 -5.101 -4.976 1.00 0.00 C HETATM 61 O20 UNL 1 -3.790 -5.834 -4.605 1.00 0.00 O HETATM 62 C42 UNL 1 -3.522 -7.198 -4.680 1.00 0.00 C HETATM 63 C43 UNL 1 -2.348 -7.654 -3.882 1.00 0.00 C HETATM 64 O21 UNL 1 -2.242 -9.040 -4.076 1.00 0.00 O HETATM 65 C44 UNL 1 -3.359 -7.696 -6.104 1.00 0.00 C HETATM 66 O22 UNL 1 -2.176 -8.428 -6.250 1.00 0.00 O HETATM 67 C45 UNL 1 -3.225 -6.450 -6.957 1.00 0.00 C HETATM 68 O23 UNL 1 -2.874 -6.745 -8.269 1.00 0.00 O HETATM 69 C46 UNL 1 -2.174 -5.531 -6.303 1.00 0.00 C HETATM 70 O24 UNL 1 -2.057 -4.453 -7.197 1.00 0.00 O HETATM 71 C47 UNL 1 -1.906 -3.586 -2.061 1.00 0.00 C HETATM 72 O25 UNL 1 -3.234 -3.805 -1.863 1.00 0.00 O HETATM 73 C48 UNL 1 -1.417 -2.254 -1.562 1.00 0.00 C HETATM 74 N1 UNL 1 -0.497 -2.433 -0.457 1.00 0.00 N HETATM 75 C49 UNL 1 -0.849 -3.193 0.515 1.00 0.00 C HETATM 76 C50 UNL 1 0.096 -3.373 1.642 1.00 0.00 C HETATM 77 O26 UNL 1 -2.072 -3.843 0.541 1.00 0.00 O HETATM 78 C51 UNL 1 -3.267 1.183 -3.024 1.00 0.00 C HETATM 79 O27 UNL 1 -3.369 2.487 -3.508 1.00 0.00 O HETATM 80 C52 UNL 1 -7.063 -1.374 -2.236 1.00 0.00 C HETATM 81 O28 UNL 1 -8.387 -1.433 -2.708 1.00 0.00 O HETATM 82 C53 UNL 1 -7.025 -1.764 -0.758 1.00 0.00 C HETATM 83 N2 UNL 1 -5.954 -2.691 -0.456 1.00 0.00 N HETATM 84 C54 UNL 1 -6.284 -3.905 -0.107 1.00 0.00 C HETATM 85 C55 UNL 1 -7.689 -4.325 -0.020 1.00 0.00 C HETATM 86 O29 UNL 1 -5.282 -4.791 0.182 1.00 0.00 O HETATM 87 C56 UNL 1 -5.960 -0.912 3.374 1.00 0.00 C HETATM 88 O30 UNL 1 -5.614 -2.153 2.918 1.00 0.00 O HETATM 89 C57 UNL 1 -2.261 0.204 6.067 1.00 0.00 C HETATM 90 O31 UNL 1 -2.567 1.533 5.872 1.00 0.00 O HETATM 91 C58 UNL 1 -0.772 -0.049 6.088 1.00 0.00 C HETATM 92 O32 UNL 1 -0.368 -0.806 7.199 1.00 0.00 O HETATM 93 N3 UNL 1 0.705 1.294 1.427 1.00 0.00 N HETATM 94 C59 UNL 1 -0.273 2.081 1.160 1.00 0.00 C HETATM 95 C60 UNL 1 -1.162 1.773 0.039 1.00 0.00 C HETATM 96 O33 UNL 1 -0.450 3.201 1.953 1.00 0.00 O HETATM 97 H1 UNL 1 15.609 9.147 4.252 1.00 0.00 H HETATM 98 H2 UNL 1 17.143 9.582 3.469 1.00 0.00 H HETATM 99 H3 UNL 1 16.760 7.819 3.785 1.00 0.00 H HETATM 100 H4 UNL 1 16.143 7.917 1.524 1.00 0.00 H HETATM 101 H5 UNL 1 15.766 9.703 1.633 1.00 0.00 H HETATM 102 H6 UNL 1 13.697 8.231 1.360 1.00 0.00 H HETATM 103 H7 UNL 1 13.726 9.099 2.969 1.00 0.00 H HETATM 104 H8 UNL 1 14.743 6.240 2.417 1.00 0.00 H HETATM 105 H9 UNL 1 14.691 7.064 4.005 1.00 0.00 H HETATM 106 H10 UNL 1 12.331 7.268 3.968 1.00 0.00 H HETATM 107 H11 UNL 1 12.212 6.475 2.309 1.00 0.00 H HETATM 108 H12 UNL 1 13.441 4.461 3.370 1.00 0.00 H HETATM 109 H13 UNL 1 13.344 5.323 4.940 1.00 0.00 H HETATM 110 H14 UNL 1 11.642 3.582 4.578 1.00 0.00 H HETATM 111 H15 UNL 1 11.031 4.576 3.176 1.00 0.00 H HETATM 112 H16 UNL 1 11.327 5.738 5.999 1.00 0.00 H HETATM 113 H17 UNL 1 10.583 6.519 4.542 1.00 0.00 H HETATM 114 H18 UNL 1 9.045 5.931 6.324 1.00 0.00 H HETATM 115 H19 UNL 1 9.516 4.238 6.320 1.00 0.00 H HETATM 116 H20 UNL 1 8.092 5.690 3.997 1.00 0.00 H HETATM 117 H21 UNL 1 7.309 4.770 5.324 1.00 0.00 H HETATM 118 H22 UNL 1 9.198 3.635 3.146 1.00 0.00 H HETATM 119 H23 UNL 1 8.569 2.680 4.531 1.00 0.00 H HETATM 120 H24 UNL 1 7.064 4.156 2.326 1.00 0.00 H HETATM 121 H25 UNL 1 7.340 2.350 2.496 1.00 0.00 H HETATM 122 H26 UNL 1 6.036 2.225 4.492 1.00 0.00 H HETATM 123 H27 UNL 1 5.644 4.023 4.449 1.00 0.00 H HETATM 124 H28 UNL 1 4.551 3.599 2.105 1.00 0.00 H HETATM 125 H29 UNL 1 4.327 1.018 3.680 1.00 0.00 H HETATM 126 H30 UNL 1 3.037 2.211 1.099 1.00 0.00 H HETATM 127 H31 UNL 1 2.409 0.042 0.795 1.00 0.00 H HETATM 128 H32 UNL 1 1.404 2.545 2.985 1.00 0.00 H HETATM 129 H33 UNL 1 1.705 -0.509 3.079 1.00 0.00 H HETATM 130 H34 UNL 1 2.046 0.610 4.444 1.00 0.00 H HETATM 131 H35 UNL 1 0.816 -1.009 5.047 1.00 0.00 H HETATM 132 H36 UNL 1 -1.746 -2.217 5.978 1.00 0.00 H HETATM 133 H37 UNL 1 -2.042 -3.995 4.308 1.00 0.00 H HETATM 134 H38 UNL 1 -3.006 -2.832 3.273 1.00 0.00 H HETATM 135 H39 UNL 1 -4.090 -4.348 4.819 1.00 0.00 H HETATM 136 H40 UNL 1 -2.705 -0.099 4.006 1.00 0.00 H HETATM 137 H41 UNL 1 -4.233 0.352 3.420 1.00 0.00 H HETATM 138 H42 UNL 1 -5.170 2.321 3.469 1.00 0.00 H HETATM 139 H43 UNL 1 -6.160 3.274 5.449 1.00 0.00 H HETATM 140 H44 UNL 1 -7.662 2.325 5.220 1.00 0.00 H HETATM 141 H45 UNL 1 -6.759 3.878 3.058 1.00 0.00 H HETATM 142 H46 UNL 1 -7.141 1.993 2.072 1.00 0.00 H HETATM 143 H47 UNL 1 -8.803 0.615 2.801 1.00 0.00 H HETATM 144 H48 UNL 1 -5.492 0.305 1.610 1.00 0.00 H HETATM 145 H49 UNL 1 -5.826 -0.166 0.035 1.00 0.00 H HETATM 146 H50 UNL 1 -6.054 1.516 -1.134 1.00 0.00 H HETATM 147 H51 UNL 1 -8.683 1.580 -2.736 1.00 0.00 H HETATM 148 H52 UNL 1 -8.074 2.868 -1.690 1.00 0.00 H HETATM 149 H53 UNL 1 -7.339 2.226 -4.205 1.00 0.00 H HETATM 150 H54 UNL 1 -6.671 0.293 -3.533 1.00 0.00 H HETATM 151 H55 UNL 1 -5.076 0.878 -4.264 1.00 0.00 H HETATM 152 H56 UNL 1 -4.004 0.651 -6.015 1.00 0.00 H HETATM 153 H57 UNL 1 -2.352 -0.556 -7.417 1.00 0.00 H HETATM 154 H58 UNL 1 -2.006 -1.634 -6.074 1.00 0.00 H HETATM 155 H59 UNL 1 -4.558 -1.262 -7.334 1.00 0.00 H HETATM 156 H60 UNL 1 -2.264 1.875 -5.215 1.00 0.00 H HETATM 157 H61 UNL 1 -0.105 0.671 -5.115 1.00 0.00 H HETATM 158 H62 UNL 1 -1.113 1.068 -3.053 1.00 0.00 H HETATM 159 H63 UNL 1 -0.395 -0.478 -2.150 1.00 0.00 H HETATM 160 H64 UNL 1 0.401 -3.709 -2.642 1.00 0.00 H HETATM 161 H65 UNL 1 0.609 -4.941 -4.658 1.00 0.00 H HETATM 162 H66 UNL 1 1.805 -3.621 -4.479 1.00 0.00 H HETATM 163 H67 UNL 1 0.904 -3.846 -6.637 1.00 0.00 H HETATM 164 H68 UNL 1 -2.104 -2.974 -4.141 1.00 0.00 H HETATM 165 H69 UNL 1 -3.048 -4.034 -5.133 1.00 0.00 H HETATM 166 H70 UNL 1 -4.413 -7.775 -4.287 1.00 0.00 H HETATM 167 H71 UNL 1 -2.568 -7.507 -2.803 1.00 0.00 H HETATM 168 H72 UNL 1 -1.382 -7.240 -4.177 1.00 0.00 H HETATM 169 H73 UNL 1 -2.973 -9.542 -3.652 1.00 0.00 H HETATM 170 H74 UNL 1 -4.194 -8.282 -6.480 1.00 0.00 H HETATM 171 H75 UNL 1 -2.098 -8.726 -7.193 1.00 0.00 H HETATM 172 H76 UNL 1 -4.181 -5.919 -6.955 1.00 0.00 H HETATM 173 H77 UNL 1 -1.932 -7.043 -8.337 1.00 0.00 H HETATM 174 H78 UNL 1 -1.248 -6.126 -6.289 1.00 0.00 H HETATM 175 H79 UNL 1 -2.853 -4.338 -7.769 1.00 0.00 H HETATM 176 H80 UNL 1 -1.315 -4.379 -1.570 1.00 0.00 H HETATM 177 H81 UNL 1 -3.411 -4.784 -1.877 1.00 0.00 H HETATM 178 H82 UNL 1 -2.326 -1.760 -1.103 1.00 0.00 H HETATM 179 H83 UNL 1 0.515 -2.427 2.000 1.00 0.00 H HETATM 180 H84 UNL 1 -0.416 -3.913 2.469 1.00 0.00 H HETATM 181 H85 UNL 1 0.936 -4.006 1.247 1.00 0.00 H HETATM 182 H86 UNL 1 -2.313 -4.466 1.301 1.00 0.00 H HETATM 183 H87 UNL 1 -3.265 1.254 -1.921 1.00 0.00 H HETATM 184 H88 UNL 1 -3.044 3.143 -2.826 1.00 0.00 H HETATM 185 H89 UNL 1 -6.547 -2.218 -2.767 1.00 0.00 H HETATM 186 H90 UNL 1 -8.595 -2.240 -3.211 1.00 0.00 H HETATM 187 H91 UNL 1 -8.024 -2.230 -0.547 1.00 0.00 H HETATM 188 H92 UNL 1 -8.256 -3.791 0.747 1.00 0.00 H HETATM 189 H93 UNL 1 -8.172 -4.194 -1.030 1.00 0.00 H HETATM 190 H94 UNL 1 -7.722 -5.404 0.234 1.00 0.00 H HETATM 191 H95 UNL 1 -5.437 -5.765 0.408 1.00 0.00 H HETATM 192 H96 UNL 1 -6.913 -1.024 3.975 1.00 0.00 H HETATM 193 H97 UNL 1 -6.226 -2.845 3.229 1.00 0.00 H HETATM 194 H98 UNL 1 -2.692 -0.184 7.011 1.00 0.00 H HETATM 195 H99 UNL 1 -3.278 1.809 6.515 1.00 0.00 H HETATM 196 HA0 UNL 1 -0.312 0.970 6.276 1.00 0.00 H HETATM 197 HA1 UNL 1 -0.466 -0.261 8.035 1.00 0.00 H HETATM 198 HA2 UNL 1 -0.769 2.201 -0.918 1.00 0.00 H HETATM 199 HA3 UNL 1 -1.221 0.669 -0.098 1.00 0.00 H HETATM 200 HA4 UNL 1 -2.169 2.200 0.264 1.00 0.00 H HETATM 201 HA5 UNL 1 0.170 3.992 1.858 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 100 101 CONECT 3 4 102 103 CONECT 4 5 104 105 CONECT 5 6 106 107 CONECT 6 7 108 109 CONECT 7 8 110 111 CONECT 8 9 112 113 CONECT 9 10 114 115 CONECT 10 11 116 117 CONECT 11 12 118 119 CONECT 12 13 120 121 CONECT 13 14 122 123 CONECT 14 15 15 124 CONECT 15 16 125 CONECT 16 17 18 126 CONECT 17 127 CONECT 18 19 93 128 CONECT 19 20 129 130 CONECT 20 21 CONECT 21 22 91 131 CONECT 22 23 CONECT 23 24 26 132 CONECT 24 25 133 134 CONECT 25 135 CONECT 26 27 89 136 CONECT 27 28 CONECT 28 29 87 137 CONECT 29 30 CONECT 30 31 33 138 CONECT 31 32 139 140 CONECT 32 141 CONECT 33 34 35 142 CONECT 34 143 CONECT 35 36 87 144 CONECT 36 37 CONECT 37 38 82 145 CONECT 38 39 CONECT 39 40 42 146 CONECT 40 41 147 148 CONECT 41 149 CONECT 42 43 80 150 CONECT 43 44 CONECT 44 45 78 151 CONECT 45 46 CONECT 46 47 49 152 CONECT 47 48 153 154 CONECT 48 155 CONECT 49 50 51 156 CONECT 50 157 CONECT 51 52 78 158 CONECT 52 53 CONECT 53 54 73 159 CONECT 54 55 CONECT 55 56 58 160 CONECT 56 57 161 162 CONECT 57 163 CONECT 58 59 71 164 CONECT 59 60 CONECT 60 61 69 165 CONECT 61 62 CONECT 62 63 65 166 CONECT 63 64 167 168 CONECT 64 169 CONECT 65 66 67 170 CONECT 66 171 CONECT 67 68 69 172 CONECT 68 173 CONECT 69 70 174 CONECT 70 175 CONECT 71 72 73 176 CONECT 72 177 CONECT 73 74 178 CONECT 74 75 75 CONECT 75 76 77 CONECT 76 179 180 181 CONECT 77 182 CONECT 78 79 183 CONECT 79 184 CONECT 80 81 82 185 CONECT 81 186 CONECT 82 83 187 CONECT 83 84 84 CONECT 84 85 86 CONECT 85 188 189 190 CONECT 86 191 CONECT 87 88 192 CONECT 88 193 CONECT 89 90 91 194 CONECT 90 195 CONECT 91 92 196 CONECT 92 197 CONECT 93 94 94 CONECT 94 95 96 CONECT 95 198 199 200 CONECT 96 201 END SMILES for HMDB0062507 (nLc6Cer)[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@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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 HMDB0062507 (nLc6Cer)InChI=1S/C60H105N3O33/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(73)29(61-26(2)70)25-85-57-47(82)45(80)52(36(24-69)91-57)94-60-49(84)54(41(76)33(21-66)88-60)96-56-38(63-28(4)72)43(78)51(35(23-68)90-56)93-59-48(83)53(40(75)32(20-65)87-59)95-55-37(62-27(3)71)42(77)50(34(22-67)89-55)92-58-46(81)44(79)39(74)31(19-64)86-58/h17-18,29-60,64-69,73-84H,5-16,19-25H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58-,59-,60-/m0/s1 3D Structure for HMDB0062507 (nLc6Cer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H105N3O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1396.488 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1395.663032853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)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@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)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/C60H105N3O33/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(73)29(61-26(2)70)25-85-57-47(82)45(80)52(36(24-69)91-57)94-60-49(84)54(41(76)33(21-66)88-60)96-56-38(63-28(4)72)43(78)51(35(23-68)90-56)93-59-48(83)53(40(75)32(20-65)87-59)95-55-37(62-27(3)71)42(77)50(34(22-67)89-55)92-58-46(81)44(79)39(74)31(19-64)86-58/h17-18,29-60,64-69,73-84H,5-16,19-25H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58-,59-,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSLUUOTXHBNIGP-XBDPQXKDSA-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 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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