Showing NP-Card for (18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid (NP0003386)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:39:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid is found in Acarospora and Pleopsidium gobiense. Based on a literature review very few articles have been published on (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)Mrv1652307012117083D 100102 0 0 0 0 999 V2000 12.2260 2.1839 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6235 1.0654 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 -0.2141 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5572 -0.5641 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -0.9942 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.1629 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8706 -0.9205 0.6847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9598 -1.7718 -0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0497 -2.5442 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0838 -3.4358 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1143 -2.9588 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0933 -1.9360 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5435 -0.5863 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4352 0.3476 0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4538 0.7746 -0.8836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5204 -0.1285 -1.5679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6027 -0.9231 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3039 -0.1149 0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2416 0.8009 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0589 1.5071 0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1906 2.2900 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.3271 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 1.9163 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9521 1.5681 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 1.1360 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9292 0.5720 -1.7008 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2018 0.1177 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3246 -0.8984 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1201 -0.5404 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4235 -0.8528 0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2420 -1.1712 1.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7028 -2.2627 2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4420 -1.9678 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1980 -1.5763 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 -2.1274 -1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4903 -3.2516 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 2.3027 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5032 1.9836 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 3.4941 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6134 3.8052 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 3.0805 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4828 2.6094 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 0.8107 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5761 0.2761 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -0.8615 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 1.0918 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8682 2.2914 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.0726 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.4187 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1525 -0.1938 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -1.5265 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -2.4794 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 -1.0519 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.2804 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.9800 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -4.2611 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -4.0207 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -2.6471 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.8769 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.8530 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.3379 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -0.6111 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.1273 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.0543 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2885 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.5689 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 1.4581 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.7227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.6105 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.5670 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.6098 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.8556 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.3751 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.5289 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 0.2500 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.7238 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 3.2019 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 2.6129 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.6896 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.0226 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.3708 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -0.3031 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 1.3069 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 -1.1600 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 0.0780 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2452 -0.2775 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -1.3853 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1551 -2.3410 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8433 -2.8732 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9261 -0.6291 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -2.2016 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -4.0512 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 2.5240 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.5681 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 4.3548 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 4.1738 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 3.9212 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 3.1653 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2257 1.7684 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 0.6382 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 43 2 1 0 0 0 0 41 23 1 0 0 0 0 35 28 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 49 1 6 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 20 76 1 1 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 23 80 1 1 0 0 0 25 81 1 1 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 28 84 1 1 0 0 0 30 85 1 6 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 1 0 0 0 34 90 1 0 0 0 0 35 91 1 6 0 0 0 36 92 1 0 0 0 0 37 93 1 6 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 46100 1 0 0 0 0 M END 3D MOL for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)RDKit 3D 100102 0 0 0 0 0 0 0 0999 V2000 12.2260 2.1839 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6235 1.0654 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 -0.2141 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5572 -0.5641 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -0.9942 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.1629 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8706 -0.9205 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -1.7718 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -2.5442 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -3.4358 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -2.9588 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -1.9360 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -0.5863 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 0.3476 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.7746 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.1285 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -0.9231 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -0.1149 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.8009 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 1.5071 0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1906 2.2900 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.3271 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 1.9163 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9521 1.5681 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 1.1360 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9292 0.5720 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 0.1177 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3246 -0.8984 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1201 -0.5404 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4235 -0.8528 0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2420 -1.1712 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7028 -2.2627 2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4420 -1.9678 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1980 -1.5763 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 -2.1274 -1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4903 -3.2516 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 2.3027 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5032 1.9836 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 3.4941 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6134 3.8052 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 3.0805 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4828 2.6094 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 0.8107 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5761 0.2761 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -0.8615 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 1.0918 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8682 2.2914 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.0726 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.4187 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1525 -0.1938 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -1.5265 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -2.4794 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 -1.0519 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.2804 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.9800 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -4.2611 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -4.0207 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -2.6471 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.8769 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.8530 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.3379 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -0.6111 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.1273 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.0543 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2885 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.5689 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 1.4581 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.7227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.6105 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.5670 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.6098 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.8556 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.3751 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.5289 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 0.2500 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.7238 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 3.2019 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 2.6129 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.6896 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.0226 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.3708 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -0.3031 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 1.3069 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 -1.1600 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 0.0780 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2452 -0.2775 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -1.3853 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1551 -2.3410 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8433 -2.8732 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9261 -0.6291 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -2.2016 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -4.0512 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 2.5240 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.5681 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 4.3548 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 4.1738 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 3.9212 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 3.1653 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2257 1.7684 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 0.6382 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 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 25 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 6 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 2 1 0 41 23 1 0 35 28 1 0 1 47 1 0 1 48 1 0 6 49 1 6 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 1 21 77 1 0 21 78 1 0 21 79 1 0 23 80 1 1 25 81 1 1 26 82 1 0 26 83 1 0 28 84 1 1 30 85 1 6 31 86 1 0 31 87 1 0 32 88 1 0 33 89 1 1 34 90 1 0 35 91 1 6 36 92 1 0 37 93 1 6 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 1 42 98 1 0 43 99 1 1 46100 1 0 M END 3D SDF for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)Mrv1652307012117083D 100102 0 0 0 0 999 V2000 12.2260 2.1839 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6235 1.0654 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 -0.2141 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5572 -0.5641 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -0.9942 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.1629 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8706 -0.9205 0.6847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9598 -1.7718 -0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0497 -2.5442 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0838 -3.4358 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1143 -2.9588 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0933 -1.9360 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5435 -0.5863 -0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4352 0.3476 0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4538 0.7746 -0.8836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5204 -0.1285 -1.5679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6027 -0.9231 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3039 -0.1149 0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2416 0.8009 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0589 1.5071 0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1906 2.2900 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.3271 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 1.9163 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9521 1.5681 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 1.1360 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9292 0.5720 -1.7008 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2018 0.1177 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3246 -0.8984 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1201 -0.5404 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4235 -0.8528 0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2420 -1.1712 1.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7028 -2.2627 2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4420 -1.9678 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1980 -1.5763 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 -2.1274 -1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4903 -3.2516 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 2.3027 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5032 1.9836 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 3.4941 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6134 3.8052 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 3.0805 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4828 2.6094 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 0.8107 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5761 0.2761 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -0.8615 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 1.0918 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8682 2.2914 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.0726 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.4187 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1525 -0.1938 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -1.5265 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -2.4794 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 -1.0519 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.2804 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.9800 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -4.2611 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -4.0207 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -2.6471 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.8769 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.8530 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.3379 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -0.6111 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.1273 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.0543 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2885 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.5689 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 1.4581 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.7227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.6105 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.5670 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.6098 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.8556 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.3751 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.5289 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 0.2500 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.7238 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 3.2019 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 2.6129 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.6896 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.0226 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.3708 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -0.3031 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 1.3069 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 -1.1600 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 0.0780 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2452 -0.2775 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -1.3853 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1551 -2.3410 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8433 -2.8732 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9261 -0.6291 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -2.2016 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -4.0512 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 2.5240 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.5681 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 4.3548 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 4.1738 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 3.9212 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 3.1653 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2257 1.7684 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 0.6382 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 43 2 1 0 0 0 0 41 23 1 0 0 0 0 35 28 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 49 1 6 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 20 76 1 1 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 21 79 1 0 0 0 0 23 80 1 1 0 0 0 25 81 1 1 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 28 84 1 1 0 0 0 30 85 1 6 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 1 0 0 0 34 90 1 0 0 0 0 35 91 1 6 0 0 0 36 92 1 0 0 0 0 37 93 1 6 0 0 0 38 94 1 0 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 41 97 1 1 0 0 0 42 98 1 0 0 0 0 43 99 1 1 0 0 0 46100 1 0 0 0 0 M END > <DATABASE_ID> NP0003386 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H54O14/c1-18(43-32-28(38)26(36)25(35)22(46-32)17-42-31-27(37)24(34)21(16-33)45-31)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(29(39)40)19(2)30(41)44-20/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20+,21-,22-,23+,24-,25-,26+,27+,28-,31+,32-/m1/s1 > <INCHI_KEY> WOLVAFVWSFUHJX-XUYHGJNUSA-N > <FORMULA> C32H54O14 > <MOLECULAR_WEIGHT> 662.77 > <EXACT_MASS> 662.351356419 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 71.54494667612512 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid > <ALOGPS_LOGP> 1.72 > <JCHEM_LOGP> 2.555325719999999 > <ALOGPS_LOGS> -3.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.942551769175356 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.240029355450249 > <JCHEM_PKA_STRONGEST_BASIC> -2.981143337099244 > <JCHEM_POLAR_SURFACE_AREA> 221.89999999999998 > <JCHEM_REFRACTIVITY> 160.13830000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.99e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)RDKit 3D 100102 0 0 0 0 0 0 0 0999 V2000 12.2260 2.1839 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6235 1.0654 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 -0.2141 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5572 -0.5641 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -0.9942 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.1629 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8706 -0.9205 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -1.7718 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -2.5442 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -3.4358 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -2.9588 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -1.9360 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -0.5863 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 0.3476 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.7746 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.1285 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -0.9231 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -0.1149 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.8009 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 1.5071 0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1906 2.2900 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.3271 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 1.9163 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9521 1.5681 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 1.1360 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9292 0.5720 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 0.1177 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3246 -0.8984 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1201 -0.5404 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4235 -0.8528 0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2420 -1.1712 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7028 -2.2627 2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4420 -1.9678 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1980 -1.5763 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 -2.1274 -1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4903 -3.2516 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 2.3027 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5032 1.9836 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 3.4941 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6134 3.8052 -1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 3.0805 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4828 2.6094 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 0.8107 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5761 0.2761 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -0.8615 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 1.0918 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8682 2.2914 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.0726 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.4187 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1525 -0.1938 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -1.5265 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -2.4794 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4293 -1.0519 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.2804 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.9800 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -4.2611 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -4.0207 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -2.6471 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.8769 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.8530 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.3379 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -0.6111 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.1273 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.0543 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2885 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.5689 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 1.4581 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.7227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.6105 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.5670 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.6098 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.8556 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.3751 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.5289 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 0.2500 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.7238 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 3.2019 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 2.6129 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.6896 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.0226 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.3708 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -0.3031 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 1.3069 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 -1.1600 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 0.0780 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2452 -0.2775 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -1.3853 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1551 -2.3410 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8433 -2.8732 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9261 -0.6291 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -2.2016 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -4.0512 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 2.5240 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.5681 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 4.3548 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 4.1738 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 3.9212 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 3.1653 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2257 1.7684 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 0.6382 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 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 25 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 6 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 2 1 0 41 23 1 0 35 28 1 0 1 47 1 0 1 48 1 0 6 49 1 6 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 1 21 77 1 0 21 78 1 0 21 79 1 0 23 80 1 1 25 81 1 1 26 82 1 0 26 83 1 0 28 84 1 1 30 85 1 6 31 86 1 0 31 87 1 0 32 88 1 0 33 89 1 1 34 90 1 0 35 91 1 6 36 92 1 0 37 93 1 6 38 94 1 0 39 95 1 1 40 96 1 0 41 97 1 1 42 98 1 0 43 99 1 1 46100 1 0 M END PDB for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 12.226 2.184 -1.090 0.00 0.00 C+0 HETATM 2 C UNK 0 11.624 1.065 -0.785 0.00 0.00 C+0 HETATM 3 C UNK 0 11.678 -0.214 -1.488 0.00 0.00 C+0 HETATM 4 O UNK 0 12.557 -0.564 -2.334 0.00 0.00 O+0 HETATM 5 O UNK 0 10.582 -0.994 -1.062 0.00 0.00 O+0 HETATM 6 C UNK 0 9.762 -0.163 -0.224 0.00 0.00 C+0 HETATM 7 C UNK 0 8.871 -0.921 0.685 0.00 0.00 C+0 HETATM 8 C UNK 0 7.960 -1.772 -0.222 0.00 0.00 C+0 HETATM 9 C UNK 0 7.050 -2.544 0.704 0.00 0.00 C+0 HETATM 10 C UNK 0 6.084 -3.436 0.047 0.00 0.00 C+0 HETATM 11 C UNK 0 5.114 -2.959 -0.928 0.00 0.00 C+0 HETATM 12 C UNK 0 4.093 -1.936 -0.594 0.00 0.00 C+0 HETATM 13 C UNK 0 4.543 -0.586 -0.218 0.00 0.00 C+0 HETATM 14 C UNK 0 3.435 0.348 0.093 0.00 0.00 C+0 HETATM 15 C UNK 0 2.454 0.775 -0.884 0.00 0.00 C+0 HETATM 16 C UNK 0 1.520 -0.129 -1.568 0.00 0.00 C+0 HETATM 17 C UNK 0 0.603 -0.923 -0.693 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.304 -0.115 0.178 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.242 0.801 -0.546 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.059 1.507 0.551 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.191 2.290 1.483 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.015 2.327 -0.010 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.292 1.916 0.368 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.952 1.568 -0.826 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.251 1.136 -0.478 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.929 0.572 -1.701 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.202 0.118 -1.478 0.00 0.00 O+0 HETATM 28 C UNK 0 -8.325 -0.898 -0.559 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.120 -0.540 0.528 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.424 -0.853 0.222 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.242 -1.171 1.458 0.00 0.00 C+0 HETATM 32 O UNK 0 -10.703 -2.263 2.146 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.442 -1.968 -0.775 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.198 -1.576 -1.880 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.975 -2.127 -1.160 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.490 -3.252 -0.478 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.066 2.303 0.025 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.503 1.984 1.315 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.146 3.494 0.163 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.613 3.805 -1.092 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.982 3.080 1.037 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.483 2.609 2.266 0.00 0.00 O+0 HETATM 43 C UNK 0 10.702 0.811 0.395 0.00 0.00 C+0 HETATM 44 C UNK 0 11.576 0.276 1.452 0.00 0.00 C+0 HETATM 45 O UNK 0 11.453 -0.862 1.946 0.00 0.00 O+0 HETATM 46 O UNK 0 12.595 1.092 1.922 0.00 0.00 O+0 HETATM 47 H UNK 0 12.868 2.291 -1.947 0.00 0.00 H+0 HETATM 48 H UNK 0 12.102 3.073 -0.480 0.00 0.00 H+0 HETATM 49 H UNK 0 9.137 0.419 -0.966 0.00 0.00 H+0 HETATM 50 H UNK 0 8.152 -0.194 1.161 0.00 0.00 H+0 HETATM 51 H UNK 0 9.328 -1.527 1.458 0.00 0.00 H+0 HETATM 52 H UNK 0 8.602 -2.479 -0.748 0.00 0.00 H+0 HETATM 53 H UNK 0 7.429 -1.052 -0.861 0.00 0.00 H+0 HETATM 54 H UNK 0 7.811 -3.280 1.206 0.00 0.00 H+0 HETATM 55 H UNK 0 6.722 -1.980 1.592 0.00 0.00 H+0 HETATM 56 H UNK 0 6.707 -4.261 -0.454 0.00 0.00 H+0 HETATM 57 H UNK 0 5.560 -4.021 0.858 0.00 0.00 H+0 HETATM 58 H UNK 0 5.567 -2.647 -1.913 0.00 0.00 H+0 HETATM 59 H UNK 0 4.508 -3.877 -1.253 0.00 0.00 H+0 HETATM 60 H UNK 0 3.440 -1.853 -1.490 0.00 0.00 H+0 HETATM 61 H UNK 0 3.371 -2.338 0.199 0.00 0.00 H+0 HETATM 62 H UNK 0 5.292 -0.611 0.635 0.00 0.00 H+0 HETATM 63 H UNK 0 5.206 -0.127 -1.040 0.00 0.00 H+0 HETATM 64 H UNK 0 2.838 -0.054 0.999 0.00 0.00 H+0 HETATM 65 H UNK 0 3.877 1.289 0.570 0.00 0.00 H+0 HETATM 66 H UNK 0 1.801 1.569 -0.358 0.00 0.00 H+0 HETATM 67 H UNK 0 2.971 1.458 -1.665 0.00 0.00 H+0 HETATM 68 H UNK 0 1.851 -0.723 -2.411 0.00 0.00 H+0 HETATM 69 H UNK 0 0.780 0.611 -2.111 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.013 -1.567 -1.390 0.00 0.00 H+0 HETATM 71 H UNK 0 1.159 -1.610 -0.062 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.951 -0.856 0.723 0.00 0.00 H+0 HETATM 73 H UNK 0 0.295 0.375 0.945 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.778 1.529 -1.214 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.998 0.250 -1.143 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.575 0.724 1.168 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.722 3.202 1.847 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.285 2.613 0.969 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.888 1.690 2.377 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.236 1.023 1.036 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.091 0.371 0.300 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.316 -0.303 -2.049 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.929 1.307 -2.525 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.332 -1.160 -0.169 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.889 0.078 -0.212 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.245 -0.278 2.090 0.00 0.00 H+0 HETATM 87 H UNK 0 -12.274 -1.385 1.142 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.155 -2.341 3.001 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.843 -2.873 -0.288 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.926 -0.629 -2.064 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.827 -2.202 -2.243 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.489 -4.051 -1.051 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.930 2.524 -0.644 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.313 2.568 1.462 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.701 4.355 0.595 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.293 4.174 -1.713 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.285 3.921 1.224 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.133 3.165 3.010 0.00 0.00 H+0 HETATM 99 H UNK 0 10.226 1.768 0.688 0.00 0.00 H+0 HETATM 100 H UNK 0 13.482 0.638 2.161 0.00 0.00 H+0 CONECT 1 2 47 48 CONECT 2 1 3 43 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 43 49 CONECT 7 6 8 50 51 CONECT 8 7 9 52 53 CONECT 9 8 10 54 55 CONECT 10 9 11 56 57 CONECT 11 10 12 58 59 CONECT 12 11 13 60 61 CONECT 13 12 14 62 63 CONECT 14 13 15 64 65 CONECT 15 14 16 66 67 CONECT 16 15 17 68 69 CONECT 17 16 18 70 71 CONECT 18 17 19 72 73 CONECT 19 18 20 74 75 CONECT 20 19 21 22 76 CONECT 21 20 77 78 79 CONECT 22 20 23 CONECT 23 22 24 41 80 CONECT 24 23 25 CONECT 25 24 26 37 81 CONECT 26 25 27 82 83 CONECT 27 26 28 CONECT 28 27 29 35 84 CONECT 29 28 30 CONECT 30 29 31 33 85 CONECT 31 30 32 86 87 CONECT 32 31 88 CONECT 33 30 34 35 89 CONECT 34 33 90 CONECT 35 33 36 28 91 CONECT 36 35 92 CONECT 37 25 38 39 93 CONECT 38 37 94 CONECT 39 37 40 41 95 CONECT 40 39 96 CONECT 41 39 42 23 97 CONECT 42 41 98 CONECT 43 6 44 2 99 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 100 CONECT 47 1 CONECT 48 1 CONECT 49 6 CONECT 50 7 CONECT 51 7 CONECT 52 8 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 11 CONECT 59 11 CONECT 60 12 CONECT 61 12 CONECT 62 13 CONECT 63 13 CONECT 64 14 CONECT 65 14 CONECT 66 15 CONECT 67 15 CONECT 68 16 CONECT 69 16 CONECT 70 17 CONECT 71 17 CONECT 72 18 CONECT 73 18 CONECT 74 19 CONECT 75 19 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 21 CONECT 80 23 CONECT 81 25 CONECT 82 26 CONECT 83 26 CONECT 84 28 CONECT 85 30 CONECT 86 31 CONECT 87 31 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 35 CONECT 92 36 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 46 MASTER 0 0 0 0 0 0 0 0 100 0 204 0 END 3D PDB for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)SMILES for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)[H]OC(=O)[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H] INCHI for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)InChI=1S/C32H54O14/c1-18(43-32-28(38)26(36)25(35)22(46-32)17-42-31-27(37)24(34)21(16-33)45-31)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(29(39)40)19(2)30(41)44-20/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20+,21-,22-,23+,24-,25-,26+,27+,28-,31+,32-/m1/s1 Structure for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid)3D Structure for NP0003386 ((18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid) | 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Synonyms |
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Chemical Formula | C32H54O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 662.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 662.35136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(O)=O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H54O14/c1-18(43-32-28(38)26(36)25(35)22(46-32)17-42-31-27(37)24(34)21(16-33)45-31)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(29(39)40)19(2)30(41)44-20/h18,20-28,31-38H,2-17H2,1H3,(H,39,40)/t18-,20+,21-,22-,23+,24-,25-,26+,27+,28-,31+,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WOLVAFVWSFUHJX-XUYHGJNUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Fatty acyl glycosides of mono- and disaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA005647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101047261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |