Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036952)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 22:09:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036952 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 124136 0 0 0 0 999 V2000 9.9113 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2245 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0810 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 4.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2244 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7960 5.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -3.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7956 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5105 5.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 5.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 -0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5104 4.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 5.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 3.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 3.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -5.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -2.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9389 -1.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 -1.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 6.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 -0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 5.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 5.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3305 -0.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 6.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 -2.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2246 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2248 4.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -2.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 5.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -1.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 3.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5099 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 4.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -0.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 -0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 4.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -3.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 -0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7958 3.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3670 4.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -2.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 1.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 27 1 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 4 1 0 0 0 0 31 11 2 0 0 0 0 32 19 1 0 0 0 0 32 31 1 0 0 0 0 33 23 1 0 0 0 0 34 24 1 0 0 0 0 35 21 1 0 0 0 0 36 22 1 0 0 0 0 37 25 1 0 0 0 0 38 13 1 0 0 0 0 39 12 1 0 0 0 0 40 20 1 0 0 0 0 41 14 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 36 1 0 0 0 0 46 37 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 57 27 1 0 0 0 0 58 28 1 0 0 0 0 59 55 1 0 0 0 0 60 56 1 0 0 0 0 60 57 1 0 0 0 0 61 55 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 62 1 0 0 0 0 65 61 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 53 1 0 0 0 0 70 54 1 0 0 0 0 71 56 1 0 0 0 0 72 64 1 0 0 0 0 73 63 1 0 0 0 0 75 5 1 0 0 0 0 75 6 1 0 0 0 0 75 17 1 0 0 0 0 75 19 1 0 0 0 0 76 7 1 0 0 0 0 76 15 1 0 0 0 0 76 38 1 0 0 0 0 76 39 1 0 0 0 0 77 8 1 0 0 0 0 77 26 1 0 0 0 0 77 38 1 0 0 0 0 77 41 1 0 0 0 0 78 9 1 0 0 0 0 78 16 1 0 0 0 0 78 39 1 0 0 0 0 79 10 1 0 0 0 0 79 20 1 0 0 0 0 79 31 1 0 0 0 0 79 78 1 0 0 0 0 80 18 1 0 0 0 0 80 32 1 0 0 0 0 80 40 1 0 0 0 0 80 74 1 0 0 0 0 81 21 1 0 0 0 0 82 22 1 0 0 0 0 83 26 2 0 0 0 0 84 29 2 0 0 0 0 85 30 2 0 0 0 0 86 33 1 0 0 0 0 87 34 1 0 0 0 0 88 40 1 0 0 0 0 89 42 1 0 0 0 0 90 43 1 0 0 0 0 91 44 1 0 0 0 0 92 45 1 0 0 0 0 93 46 1 0 0 0 0 94 47 1 0 0 0 0 95 48 1 0 0 0 0 96 49 1 0 0 0 0 97 50 1 0 0 0 0 98 51 1 0 0 0 0 99 52 1 0 0 0 0 100 53 1 0 0 0 0 101 54 1 0 0 0 0 102 55 1 0 0 0 0 103 56 1 0 0 0 0 104 65 2 0 0 0 0 105 65 1 0 0 0 0 106 74 2 0 0 0 0 107 25 1 0 0 0 0 107 29 1 0 0 0 0 108 23 1 0 0 0 0 108 66 1 0 0 0 0 109 24 1 0 0 0 0 109 67 1 0 0 0 0 110 27 1 0 0 0 0 110 71 1 0 0 0 0 111 28 1 0 0 0 0 111 72 1 0 0 0 0 112 30 1 0 0 0 0 112 58 1 0 0 0 0 113 35 1 0 0 0 0 113 68 1 0 0 0 0 114 36 1 0 0 0 0 114 69 1 0 0 0 0 115 37 1 0 0 0 0 115 70 1 0 0 0 0 116 41 1 0 0 0 0 116 73 1 0 0 0 0 117 57 1 0 0 0 0 117 66 1 0 0 0 0 118 59 1 0 0 0 0 118 67 1 0 0 0 0 119 60 1 0 0 0 0 119 68 1 0 0 0 0 120 61 1 0 0 0 0 120 73 1 0 0 0 0 121 62 1 0 0 0 0 121 70 1 0 0 0 0 122 63 1 0 0 0 0 122 69 1 0 0 0 0 123 64 1 0 0 0 0 123 71 1 0 0 0 0 124 72 1 0 0 0 0 124 74 1 0 0 0 0 M END 3D MOL for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036952 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl... 248260 0 0 0 0 0 0 0 0999 V2000 -1.2667 6.2874 4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 5.3313 4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 4.7229 5.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 5.1022 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 4.1834 3.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 4.2237 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 3.3830 2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 3.3722 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 2.9166 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 1.8563 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3227 2.4744 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9307 1.5499 -2.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1090 1.8452 -3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6906 0.7875 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7037 2.9451 -3.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 2.8081 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 3.7004 -3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 1.5804 -2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 0.7821 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 1.1316 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.3311 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.7165 -1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 0.7456 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 2.2198 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 3.0311 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 2.9327 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 4.0913 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 3.2179 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 1.6688 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.4616 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -0.2252 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -0.2748 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -0.9153 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -1.3952 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 -1.3115 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -2.5855 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -1.5531 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -0.5811 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.1196 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 0.6526 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 0.0673 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7851 1.0164 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0298 0.8044 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1053 1.6513 3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1349 2.3856 3.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2506 1.6284 4.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 1.1865 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0840 0.1748 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5099 1.2305 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 1.3615 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0741 2.4415 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6910 2.1127 -3.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7656 1.5058 -3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8748 2.5084 -3.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9476 1.7704 -4.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3608 2.9645 -2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3325 3.9562 -2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1498 3.4815 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4625 3.9829 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7725 -0.0912 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6027 -1.0946 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8928 -2.0291 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3979 -3.2538 -0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 -3.8959 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0139 -3.6528 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5589 -4.3284 3.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3082 -3.5386 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 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16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 49 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 39 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 73 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 19 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 98100 1 0 100101 1 0 100102 1 0 102103 1 0 93104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 108111 1 0 111112 1 0 111113 1 0 113114 1 0 113115 1 0 115116 1 0 104117 1 0 117118 1 0 8119 1 0 119120 1 0 119121 1 0 121122 1 0 121123 1 0 123124 1 0 123 6 1 0 87 10 1 0 117 89 1 0 30 23 1 0 82 31 1 0 102 95 1 0 115106 1 0 85 23 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1125 1 0 1126 1 0 1127 1 0 5128 1 0 5129 1 0 6130 1 0 8131 1 0 10132 1 0 11133 1 0 14134 1 0 14135 1 0 14136 1 0 16137 1 0 17138 1 0 17139 1 0 17140 1 0 19141 1 0 24142 1 0 24143 1 0 25144 1 0 25145 1 0 27146 1 0 27147 1 0 27148 1 0 28149 1 0 28150 1 0 28151 1 0 29152 1 0 29153 1 0 30154 1 0 32155 1 0 33156 1 0 33157 1 0 34158 1 0 36159 1 0 36160 1 0 36161 1 0 37162 1 0 37163 1 0 38164 1 0 38165 1 0 39166 1 0 41167 1 0 43168 1 0 46169 1 0 47170 1 0 48171 1 0 49172 1 0 51173 1 0 53174 1 0 53175 1 0 54176 1 0 55177 1 0 56178 1 0 57179 1 0 58180 1 0 59181 1 0 60182 1 0 62183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 67188 1 0 68189 1 0 69190 1 0 70191 1 0 71192 1 0 72193 1 0 74194 1 0 74195 1 0 74196 1 0 75197 1 0 77198 1 0 78199 1 0 78200 1 0 79201 1 0 79202 1 0 81203 1 0 81204 1 0 81205 1 0 83206 1 0 83207 1 0 83208 1 0 84209 1 0 84210 1 0 85211 1 0 86212 1 0 87213 1 0 89214 1 0 91215 1 0 92216 1 0 92217 1 0 92218 1 0 93219 1 0 95220 1 0 97221 1 0 97222 1 0 98223 1 0 99224 1 0 100225 1 0 101226 1 0 102227 1 0 103228 1 0 104229 1 0 106230 1 0 108231 1 0 109232 1 0 109233 1 0 110234 1 0 111235 1 0 112236 1 0 113237 1 0 114238 1 0 115239 1 0 116240 1 0 117241 1 0 118242 1 0 119243 1 0 120244 1 0 121245 1 0 122246 1 0 123247 1 0 124248 1 0 M END 3D SDF for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 124136 0 0 0 0 999 V2000 9.9113 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2245 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0810 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 4.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2244 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7960 5.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -3.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7956 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5105 5.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 5.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 -0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5104 4.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 5.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 3.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 3.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -5.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -2.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9389 -1.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 -1.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 6.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 -0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 5.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 5.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3305 -0.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 6.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 -2.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2246 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2248 4.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -2.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 5.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -1.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 3.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5099 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 4.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -0.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 -0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 4.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -3.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 -0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7958 3.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3670 4.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -2.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 1.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 27 1 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 4 1 0 0 0 0 31 11 2 0 0 0 0 32 19 1 0 0 0 0 32 31 1 0 0 0 0 33 23 1 0 0 0 0 34 24 1 0 0 0 0 35 21 1 0 0 0 0 36 22 1 0 0 0 0 37 25 1 0 0 0 0 38 13 1 0 0 0 0 39 12 1 0 0 0 0 40 20 1 0 0 0 0 41 14 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 36 1 0 0 0 0 46 37 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 57 27 1 0 0 0 0 58 28 1 0 0 0 0 59 55 1 0 0 0 0 60 56 1 0 0 0 0 60 57 1 0 0 0 0 61 55 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 62 1 0 0 0 0 65 61 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 53 1 0 0 0 0 70 54 1 0 0 0 0 71 56 1 0 0 0 0 72 64 1 0 0 0 0 73 63 1 0 0 0 0 75 5 1 0 0 0 0 75 6 1 0 0 0 0 75 17 1 0 0 0 0 75 19 1 0 0 0 0 76 7 1 0 0 0 0 76 15 1 0 0 0 0 76 38 1 0 0 0 0 76 39 1 0 0 0 0 77 8 1 0 0 0 0 77 26 1 0 0 0 0 77 38 1 0 0 0 0 77 41 1 0 0 0 0 78 9 1 0 0 0 0 78 16 1 0 0 0 0 78 39 1 0 0 0 0 79 10 1 0 0 0 0 79 20 1 0 0 0 0 79 31 1 0 0 0 0 79 78 1 0 0 0 0 80 18 1 0 0 0 0 80 32 1 0 0 0 0 80 40 1 0 0 0 0 80 74 1 0 0 0 0 81 21 1 0 0 0 0 82 22 1 0 0 0 0 83 26 2 0 0 0 0 84 29 2 0 0 0 0 85 30 2 0 0 0 0 86 33 1 0 0 0 0 87 34 1 0 0 0 0 88 40 1 0 0 0 0 89 42 1 0 0 0 0 90 43 1 0 0 0 0 91 44 1 0 0 0 0 92 45 1 0 0 0 0 93 46 1 0 0 0 0 94 47 1 0 0 0 0 95 48 1 0 0 0 0 96 49 1 0 0 0 0 97 50 1 0 0 0 0 98 51 1 0 0 0 0 99 52 1 0 0 0 0 100 53 1 0 0 0 0 101 54 1 0 0 0 0 102 55 1 0 0 0 0 103 56 1 0 0 0 0 104 65 2 0 0 0 0 105 65 1 0 0 0 0 106 74 2 0 0 0 0 107 25 1 0 0 0 0 107 29 1 0 0 0 0 108 23 1 0 0 0 0 108 66 1 0 0 0 0 109 24 1 0 0 0 0 109 67 1 0 0 0 0 110 27 1 0 0 0 0 110 71 1 0 0 0 0 111 28 1 0 0 0 0 111 72 1 0 0 0 0 112 30 1 0 0 0 0 112 58 1 0 0 0 0 113 35 1 0 0 0 0 113 68 1 0 0 0 0 114 36 1 0 0 0 0 114 69 1 0 0 0 0 115 37 1 0 0 0 0 115 70 1 0 0 0 0 116 41 1 0 0 0 0 116 73 1 0 0 0 0 117 57 1 0 0 0 0 117 66 1 0 0 0 0 118 59 1 0 0 0 0 118 67 1 0 0 0 0 119 60 1 0 0 0 0 119 68 1 0 0 0 0 120 61 1 0 0 0 0 120 73 1 0 0 0 0 121 62 1 0 0 0 0 121 70 1 0 0 0 0 122 63 1 0 0 0 0 122 69 1 0 0 0 0 123 64 1 0 0 0 0 123 71 1 0 0 0 0 124 72 1 0 0 0 0 124 74 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036952 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105) > <INCHI_KEY> IPTFGTAXXVOSDM-UHFFFAOYSA-N > <FORMULA> C80H124O44 > <MOLECULAR_WEIGHT> 1789.8142 > <EXACT_MASS> 1788.746547336 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 178.24933832495017 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 21 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.09 > <JCHEM_LOGP> -5.709803724000003 > <ALOGPS_LOGS> -2.38 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.592907015018557 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2818261813571876 > <JCHEM_PKA_STRONGEST_BASIC> -3.947061848387688 > <JCHEM_POLAR_SURFACE_AREA> 676.3200000000004 > <JCHEM_REFRACTIVITY> 398.41409999999956 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.44e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036952 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl... 248260 0 0 0 0 0 0 0 0999 V2000 -1.2667 6.2874 4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 5.3313 4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 4.7229 5.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 5.1022 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 4.1834 3.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 4.2237 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 3.3830 2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 3.3722 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 2.9166 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 1.8563 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3227 2.4744 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9307 1.5499 -2.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1090 1.8452 -3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6906 0.7875 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7037 2.9451 -3.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 2.8081 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 3.7004 -3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 1.5804 -2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 0.7821 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 1.1316 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.3311 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.7165 -1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 0.7456 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 2.2198 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 3.0311 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 2.9327 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 4.0913 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 3.2179 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 1.6688 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.4616 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -0.2252 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -0.2748 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -0.9153 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -1.3952 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 -1.3115 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -2.5855 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -1.5531 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -0.5811 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.1196 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 0.6526 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 0.0673 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7851 1.0164 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0298 0.8044 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 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0 98100 1 0 100101 1 0 100102 1 0 102103 1 0 93104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 108111 1 0 111112 1 0 111113 1 0 113114 1 0 113115 1 0 115116 1 0 104117 1 0 117118 1 0 8119 1 0 119120 1 0 119121 1 0 121122 1 0 121123 1 0 123124 1 0 123 6 1 0 87 10 1 0 117 89 1 0 30 23 1 0 82 31 1 0 102 95 1 0 115106 1 0 85 23 1 0 80 34 1 0 77 35 1 0 60 41 1 0 71 62 1 0 58 51 1 0 1125 1 0 1126 1 0 1127 1 0 5128 1 0 5129 1 0 6130 1 0 8131 1 0 10132 1 0 11133 1 0 14134 1 0 14135 1 0 14136 1 0 16137 1 0 17138 1 0 17139 1 0 17140 1 0 19141 1 0 24142 1 0 24143 1 0 25144 1 0 25145 1 0 27146 1 0 27147 1 0 27148 1 0 28149 1 0 28150 1 0 28151 1 0 29152 1 0 29153 1 0 30154 1 0 32155 1 0 33156 1 0 33157 1 0 34158 1 0 36159 1 0 36160 1 0 36161 1 0 37162 1 0 37163 1 0 38164 1 0 38165 1 0 39166 1 0 41167 1 0 43168 1 0 46169 1 0 47170 1 0 48171 1 0 49172 1 0 51173 1 0 53174 1 0 53175 1 0 54176 1 0 55177 1 0 56178 1 0 57179 1 0 58180 1 0 59181 1 0 60182 1 0 62183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 67188 1 0 68189 1 0 69190 1 0 70191 1 0 71192 1 0 72193 1 0 74194 1 0 74195 1 0 74196 1 0 75197 1 0 77198 1 0 78199 1 0 78200 1 0 79201 1 0 79202 1 0 81203 1 0 81204 1 0 81205 1 0 83206 1 0 83207 1 0 83208 1 0 84209 1 0 84210 1 0 85211 1 0 86212 1 0 87213 1 0 89214 1 0 91215 1 0 92216 1 0 92217 1 0 92218 1 0 93219 1 0 95220 1 0 97221 1 0 97222 1 0 98223 1 0 99224 1 0 100225 1 0 101226 1 0 102227 1 0 103228 1 0 104229 1 0 106230 1 0 108231 1 0 109232 1 0 109233 1 0 110234 1 0 111235 1 0 112236 1 0 113237 1 0 114238 1 0 115239 1 0 116240 1 0 117241 1 0 118242 1 0 119243 1 0 120244 1 0 121245 1 0 122246 1 0 123247 1 0 124248 1 0 M END PDB for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 18.501 4.193 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.950 -2.737 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.952 -1.198 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.951 -3.507 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.626 6.143 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.606 6.143 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.947 1.113 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.603 -3.916 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.624 1.109 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.949 -1.197 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.615 2.653 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.281 1.883 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.281 -2.737 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.720 -0.427 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.386 0.343 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.615 -1.967 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.949 4.193 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.950 2.653 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.282 4.193 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.282 -0.427 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.284 8.043 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.388 -8.897 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.952 10.353 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -11.056 0.343 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.285 -2.737 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.376 -3.916 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.952 4.193 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.950 -1.197 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 20.952 -2.738 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.618 -2.737 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.948 1.883 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.282 2.653 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.286 11.123 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.389 -0.427 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.617 8.813 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.388 -7.357 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.285 -1.197 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.947 -1.967 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.281 0.343 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.616 0.343 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.720 -1.967 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 19.620 10.353 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.389 -1.967 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.617 10.353 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.722 -6.587 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.619 -0.427 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.951 11.123 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.722 -5.047 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.619 1.113 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 19.619 8.813 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.056 -2.737 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.285 10.353 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.388 -4.277 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.285 1.883 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.055 -0.427 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.284 5.733 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.952 5.733 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.284 -0.427 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.055 -1.967 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 15.618 6.503 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.721 0.343 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.284 1.113 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.721 -2.737 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.951 1.883 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.721 1.883 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.286 8.043 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.722 -1.967 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.285 8.813 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.055 -5.047 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 16.952 1.113 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.284 4.193 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.617 1.113 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.387 -1.967 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.949 1.113 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.616 4.963 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.947 -0.427 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.386 -2.737 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.615 -0.427 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 4.948 0.343 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.616 1.883 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 10.283 6.503 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -7.055 -9.667 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -0.850 -5.363 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 22.286 -3.508 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 14.284 -3.507 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 18.286 12.663 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -13.723 0.343 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 8.242 -1.063 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 20.953 11.122 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -13.723 -2.737 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 10.284 11.123 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -11.056 -7.357 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 21.150 -0.267 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 12.951 12.663 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -11.221 -4.772 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 20.953 1.882 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 20.953 8.042 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -11.961 -3.983 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 15.619 11.123 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -9.294 -3.031 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 18.285 3.423 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -8.388 0.343 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 12.951 6.503 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -7.055 2.653 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -4.387 2.653 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 8.949 -0.427 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 19.618 -3.507 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 16.952 8.813 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -9.722 -0.427 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 15.618 3.423 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 11.617 -0.427 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 15.618 -1.197 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 12.951 8.043 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -7.055 -6.587 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 16.951 -0.427 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -3.054 -2.737 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 18.285 6.503 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -8.388 -2.737 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 15.618 8.043 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -4.387 -0.427 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 15.618 1.883 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -5.721 -4.277 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 12.951 3.423 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 10.283 1.883 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 28 CONECT 3 29 CONECT 4 30 CONECT 5 75 CONECT 6 75 CONECT 7 76 CONECT 8 77 CONECT 9 78 CONECT 10 79 CONECT 11 12 31 CONECT 12 11 39 CONECT 13 16 38 CONECT 14 15 41 CONECT 15 14 76 CONECT 16 13 78 CONECT 17 18 75 CONECT 18 17 80 CONECT 19 32 75 CONECT 20 40 79 CONECT 21 35 81 CONECT 22 36 82 CONECT 23 33 108 CONECT 24 34 109 CONECT 25 37 107 CONECT 26 77 83 CONECT 27 1 57 110 CONECT 28 2 58 111 CONECT 29 3 84 107 CONECT 30 4 85 112 CONECT 31 11 32 79 CONECT 32 19 31 80 CONECT 33 23 42 86 CONECT 34 24 43 87 CONECT 35 21 44 113 CONECT 36 22 45 114 CONECT 37 25 46 115 CONECT 38 13 76 77 CONECT 39 12 76 78 CONECT 40 20 80 88 CONECT 41 14 77 116 CONECT 42 33 50 89 CONECT 43 34 51 90 CONECT 44 35 47 91 CONECT 45 36 48 92 CONECT 46 37 49 93 CONECT 47 44 52 94 CONECT 48 45 53 95 CONECT 49 46 54 96 CONECT 50 42 66 97 CONECT 51 43 67 98 CONECT 52 47 68 99 CONECT 53 48 69 100 CONECT 54 49 70 101 CONECT 55 59 61 102 CONECT 56 60 71 103 CONECT 57 27 60 117 CONECT 58 28 62 112 CONECT 59 55 63 118 CONECT 60 56 57 119 CONECT 61 55 65 120 CONECT 62 58 64 121 CONECT 63 59 73 122 CONECT 64 62 72 123 CONECT 65 61 104 105 CONECT 66 50 108 117 CONECT 67 51 109 118 CONECT 68 52 113 119 CONECT 69 53 114 122 CONECT 70 54 115 121 CONECT 71 56 110 123 CONECT 72 64 111 124 CONECT 73 63 116 120 CONECT 74 80 106 124 CONECT 75 5 6 17 19 CONECT 76 7 15 38 39 CONECT 77 8 26 38 41 CONECT 78 9 16 39 79 CONECT 79 10 20 31 78 CONECT 80 18 32 40 74 CONECT 81 21 CONECT 82 22 CONECT 83 26 CONECT 84 29 CONECT 85 30 CONECT 86 33 CONECT 87 34 CONECT 88 40 CONECT 89 42 CONECT 90 43 CONECT 91 44 CONECT 92 45 CONECT 93 46 CONECT 94 47 CONECT 95 48 CONECT 96 49 CONECT 97 50 CONECT 98 51 CONECT 99 52 CONECT 100 53 CONECT 101 54 CONECT 102 55 CONECT 103 56 CONECT 104 65 CONECT 105 65 CONECT 106 74 CONECT 107 25 29 CONECT 108 23 66 CONECT 109 24 67 CONECT 110 27 71 CONECT 111 28 72 CONECT 112 30 58 CONECT 113 35 68 CONECT 114 36 69 CONECT 115 37 70 CONECT 116 41 73 CONECT 117 57 66 CONECT 118 59 67 CONECT 119 60 68 CONECT 120 61 73 CONECT 121 62 70 CONECT 122 63 69 CONECT 123 64 71 CONECT 124 72 74 MASTER 0 0 0 0 0 0 0 0 124 0 272 0 END 3D PDB for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036952 HETATM 1 C1 UNL 1 -1.267 6.287 4.003 1.00 0.00 C HETATM 2 C2 UNL 1 -2.384 5.331 4.275 1.00 0.00 C HETATM 3 O1 UNL 1 -2.367 4.723 5.365 1.00 0.00 O HETATM 4 O2 UNL 1 -3.402 5.102 3.391 1.00 0.00 O HETATM 5 C3 UNL 1 -4.450 4.183 3.687 1.00 0.00 C HETATM 6 C4 UNL 1 -5.386 4.224 2.488 1.00 0.00 C HETATM 7 O3 UNL 1 -6.467 3.383 2.656 1.00 0.00 O HETATM 8 C5 UNL 1 -7.227 3.372 1.502 1.00 0.00 C HETATM 9 O4 UNL 1 -6.484 2.917 0.469 1.00 0.00 O HETATM 10 C6 UNL 1 -6.997 1.856 -0.243 1.00 0.00 C HETATM 11 C7 UNL 1 -7.323 2.474 -1.629 1.00 0.00 C HETATM 12 O5 UNL 1 -7.931 1.550 -2.472 1.00 0.00 O HETATM 13 C8 UNL 1 -9.109 1.845 -3.124 1.00 0.00 C HETATM 14 C9 UNL 1 -9.691 0.787 -4.021 1.00 0.00 C HETATM 15 O6 UNL 1 -9.704 2.945 -3.003 1.00 0.00 O HETATM 16 C10 UNL 1 -5.956 2.808 -2.268 1.00 0.00 C HETATM 17 C11 UNL 1 -6.282 3.700 -3.439 1.00 0.00 C HETATM 18 O7 UNL 1 -5.475 1.580 -2.651 1.00 0.00 O HETATM 19 C12 UNL 1 -5.168 0.782 -1.613 1.00 0.00 C HETATM 20 O8 UNL 1 -3.876 1.132 -1.085 1.00 0.00 O HETATM 21 C13 UNL 1 -2.758 0.331 -1.261 1.00 0.00 C HETATM 22 O9 UNL 1 -2.888 -0.716 -1.924 1.00 0.00 O HETATM 23 C14 UNL 1 -1.440 0.746 -0.646 1.00 0.00 C HETATM 24 C15 UNL 1 -1.621 2.220 -0.346 1.00 0.00 C HETATM 25 C16 UNL 1 -0.382 3.031 -0.410 1.00 0.00 C HETATM 26 C17 UNL 1 0.236 2.933 -1.784 1.00 0.00 C HETATM 27 C18 UNL 1 -0.366 4.091 -2.604 1.00 0.00 C HETATM 28 C19 UNL 1 1.695 3.218 -1.647 1.00 0.00 C HETATM 29 C20 UNL 1 -0.118 1.669 -2.480 1.00 0.00 C HETATM 30 C21 UNL 1 -0.370 0.462 -1.630 1.00 0.00 C HETATM 31 C22 UNL 1 0.830 -0.225 -1.139 1.00 0.00 C HETATM 32 C23 UNL 1 1.889 -0.275 -1.922 1.00 0.00 C HETATM 33 C24 UNL 1 3.192 -0.915 -1.618 1.00 0.00 C HETATM 34 C25 UNL 1 3.345 -1.395 -0.207 1.00 0.00 C HETATM 35 C26 UNL 1 4.789 -1.312 0.313 1.00 0.00 C HETATM 36 C27 UNL 1 4.945 -2.586 1.187 1.00 0.00 C HETATM 37 C28 UNL 1 5.702 -1.553 -0.858 1.00 0.00 C HETATM 38 C29 UNL 1 6.800 -0.581 -1.101 1.00 0.00 C HETATM 39 C30 UNL 1 7.373 -0.120 0.218 1.00 0.00 C HETATM 40 O10 UNL 1 8.524 0.653 0.045 1.00 0.00 O HETATM 41 C31 UNL 1 9.532 0.067 0.834 1.00 0.00 C HETATM 42 O11 UNL 1 9.785 1.016 1.860 1.00 0.00 O HETATM 43 C32 UNL 1 11.030 0.804 2.425 1.00 0.00 C HETATM 44 C33 UNL 1 11.105 1.651 3.649 1.00 0.00 C HETATM 45 O12 UNL 1 10.135 2.386 3.999 1.00 0.00 O HETATM 46 O13 UNL 1 12.251 1.628 4.401 1.00 0.00 O HETATM 47 C34 UNL 1 12.162 1.187 1.458 1.00 0.00 C HETATM 48 O14 UNL 1 13.084 0.175 1.520 1.00 0.00 O HETATM 49 C35 UNL 1 11.510 1.230 0.093 1.00 0.00 C HETATM 50 O15 UNL 1 12.371 1.362 -0.962 1.00 0.00 O HETATM 51 C36 UNL 1 12.074 2.441 -1.787 1.00 0.00 C HETATM 52 O16 UNL 1 11.691 2.113 -3.060 1.00 0.00 O HETATM 53 C37 UNL 1 12.766 1.506 -3.713 1.00 0.00 C HETATM 54 C38 UNL 1 13.875 2.508 -3.954 1.00 0.00 C HETATM 55 O17 UNL 1 14.948 1.770 -4.513 1.00 0.00 O HETATM 56 C39 UNL 1 14.361 2.964 -2.567 1.00 0.00 C HETATM 57 O18 UNL 1 15.332 3.956 -2.675 1.00 0.00 O HETATM 58 C40 UNL 1 13.150 3.481 -1.829 1.00 0.00 C HETATM 59 O19 UNL 1 13.462 3.983 -0.564 1.00 0.00 O HETATM 60 C41 UNL 1 10.772 -0.091 -0.042 1.00 0.00 C HETATM 61 O20 UNL 1 11.603 -1.095 0.392 1.00 0.00 O HETATM 62 C42 UNL 1 11.893 -2.029 -0.597 1.00 0.00 C HETATM 63 O21 UNL 1 11.398 -3.254 -0.259 1.00 0.00 O HETATM 64 C43 UNL 1 11.910 -3.896 0.815 1.00 0.00 C HETATM 65 C44 UNL 1 11.014 -3.653 2.031 1.00 0.00 C HETATM 66 O22 UNL 1 11.559 -4.328 3.136 1.00 0.00 O HETATM 67 C45 UNL 1 13.308 -3.539 1.190 1.00 0.00 C HETATM 68 O23 UNL 1 13.327 -2.792 2.383 1.00 0.00 O HETATM 69 C46 UNL 1 14.107 -2.923 0.096 1.00 0.00 C HETATM 70 O24 UNL 1 15.038 -2.057 0.711 1.00 0.00 O HETATM 71 C47 UNL 1 13.354 -2.148 -0.920 1.00 0.00 C HETATM 72 O25 UNL 1 13.420 -2.860 -2.145 1.00 0.00 O HETATM 73 C48 UNL 1 6.244 0.744 0.760 1.00 0.00 C HETATM 74 C49 UNL 1 5.901 1.868 -0.148 1.00 0.00 C HETATM 75 C50 UNL 1 6.842 1.390 1.995 1.00 0.00 C HETATM 76 O26 UNL 1 6.817 0.749 3.018 1.00 0.00 O HETATM 77 C51 UNL 1 5.104 -0.157 1.163 1.00 0.00 C HETATM 78 C52 UNL 1 4.004 0.765 1.603 1.00 0.00 C HETATM 79 C53 UNL 1 2.783 0.723 0.721 1.00 0.00 C HETATM 80 C54 UNL 1 2.351 -0.722 0.691 1.00 0.00 C HETATM 81 C55 UNL 1 2.342 -1.210 2.105 1.00 0.00 C HETATM 82 C56 UNL 1 0.958 -0.923 0.170 1.00 0.00 C HETATM 83 C57 UNL 1 0.649 -2.396 -0.016 1.00 0.00 C HETATM 84 C58 UNL 1 -0.031 -0.340 1.151 1.00 0.00 C HETATM 85 C59 UNL 1 -1.380 -0.046 0.629 1.00 0.00 C HETATM 86 O27 UNL 1 -2.208 -1.193 0.586 1.00 0.00 O HETATM 87 C60 UNL 1 -6.096 0.683 -0.442 1.00 0.00 C HETATM 88 O28 UNL 1 -6.918 -0.434 -0.452 1.00 0.00 O HETATM 89 C61 UNL 1 -6.651 -1.438 0.412 1.00 0.00 C HETATM 90 O29 UNL 1 -6.627 -2.603 -0.349 1.00 0.00 O HETATM 91 C62 UNL 1 -7.721 -2.457 -1.247 1.00 0.00 C HETATM 92 C63 UNL 1 -7.965 -3.721 -2.012 1.00 0.00 C HETATM 93 C64 UNL 1 -8.988 -2.041 -0.563 1.00 0.00 C HETATM 94 O30 UNL 1 -10.138 -2.641 -1.073 1.00 0.00 O HETATM 95 C65 UNL 1 -11.145 -1.672 -1.196 1.00 0.00 C HETATM 96 O31 UNL 1 -11.598 -1.579 -2.476 1.00 0.00 O HETATM 97 C66 UNL 1 -12.572 -0.591 -2.632 1.00 0.00 C HETATM 98 C67 UNL 1 -13.793 -0.940 -1.789 1.00 0.00 C HETATM 99 O32 UNL 1 -13.912 0.040 -0.811 1.00 0.00 O HETATM 100 C68 UNL 1 -13.525 -2.244 -1.046 1.00 0.00 C HETATM 101 O33 UNL 1 -13.208 -3.226 -1.999 1.00 0.00 O HETATM 102 C69 UNL 1 -12.270 -2.000 -0.236 1.00 0.00 C HETATM 103 O34 UNL 1 -12.476 -0.978 0.664 1.00 0.00 O HETATM 104 C70 UNL 1 -8.841 -2.492 0.919 1.00 0.00 C HETATM 105 O35 UNL 1 -8.554 -3.842 0.850 1.00 0.00 O HETATM 106 C71 UNL 1 -9.533 -4.617 1.433 1.00 0.00 C HETATM 107 O36 UNL 1 -10.220 -5.247 0.372 1.00 0.00 O HETATM 108 C72 UNL 1 -10.896 -6.375 0.860 1.00 0.00 C HETATM 109 C73 UNL 1 -11.798 -6.871 -0.241 1.00 0.00 C HETATM 110 O37 UNL 1 -11.009 -7.202 -1.338 1.00 0.00 O HETATM 111 C74 UNL 1 -9.895 -7.487 1.170 1.00 0.00 C HETATM 112 O38 UNL 1 -10.433 -8.243 2.204 1.00 0.00 O HETATM 113 C75 UNL 1 -8.599 -6.880 1.674 1.00 0.00 C HETATM 114 O39 UNL 1 -7.712 -6.687 0.641 1.00 0.00 O HETATM 115 C76 UNL 1 -8.962 -5.582 2.393 1.00 0.00 C HETATM 116 O40 UNL 1 -9.864 -5.946 3.400 1.00 0.00 O HETATM 117 C77 UNL 1 -7.698 -1.723 1.476 1.00 0.00 C HETATM 118 O41 UNL 1 -8.170 -0.586 2.093 1.00 0.00 O HETATM 119 C78 UNL 1 -7.770 4.790 1.343 1.00 0.00 C HETATM 120 O42 UNL 1 -8.866 4.880 0.524 1.00 0.00 O HETATM 121 C79 UNL 1 -6.692 5.804 1.107 1.00 0.00 C HETATM 122 O43 UNL 1 -7.326 7.065 1.131 1.00 0.00 O HETATM 123 C80 UNL 1 -5.725 5.667 2.267 1.00 0.00 C HETATM 124 O44 UNL 1 -6.226 6.301 3.404 1.00 0.00 O HETATM 125 H1 UNL 1 -1.667 7.306 3.812 1.00 0.00 H HETATM 126 H2 UNL 1 -0.683 5.989 3.107 1.00 0.00 H HETATM 127 H3 UNL 1 -0.569 6.333 4.849 1.00 0.00 H HETATM 128 H4 UNL 1 -4.985 4.465 4.595 1.00 0.00 H HETATM 129 H5 UNL 1 -4.007 3.164 3.703 1.00 0.00 H HETATM 130 H6 UNL 1 -4.796 3.895 1.597 1.00 0.00 H HETATM 131 H7 UNL 1 -8.144 2.768 1.709 1.00 0.00 H HETATM 132 H8 UNL 1 -7.983 1.587 0.169 1.00 0.00 H HETATM 133 H9 UNL 1 -7.876 3.391 -1.532 1.00 0.00 H HETATM 134 H10 UNL 1 -9.494 -0.184 -3.532 1.00 0.00 H HETATM 135 H11 UNL 1 -9.079 0.842 -4.959 1.00 0.00 H HETATM 136 H12 UNL 1 -10.750 0.994 -4.221 1.00 0.00 H HETATM 137 H13 UNL 1 -5.359 3.302 -1.484 1.00 0.00 H HETATM 138 H14 UNL 1 -5.357 4.244 -3.724 1.00 0.00 H HETATM 139 H15 UNL 1 -6.521 3.055 -4.335 1.00 0.00 H HETATM 140 H16 UNL 1 -7.061 4.446 -3.227 1.00 0.00 H HETATM 141 H17 UNL 1 -5.003 -0.244 -2.052 1.00 0.00 H HETATM 142 H18 UNL 1 -2.344 2.682 -1.077 1.00 0.00 H HETATM 143 H19 UNL 1 -2.125 2.291 0.628 1.00 0.00 H HETATM 144 H20 UNL 1 -0.708 4.097 -0.240 1.00 0.00 H HETATM 145 H21 UNL 1 0.367 2.837 0.350 1.00 0.00 H HETATM 146 H22 UNL 1 -1.315 3.784 -3.099 1.00 0.00 H HETATM 147 H23 UNL 1 0.340 4.458 -3.345 1.00 0.00 H HETATM 148 H24 UNL 1 -0.657 4.920 -1.895 1.00 0.00 H HETATM 149 H25 UNL 1 2.011 3.235 -0.568 1.00 0.00 H HETATM 150 H26 UNL 1 2.335 2.564 -2.251 1.00 0.00 H HETATM 151 H27 UNL 1 1.889 4.259 -1.994 1.00 0.00 H HETATM 152 H28 UNL 1 0.573 1.536 -3.323 1.00 0.00 H HETATM 153 H29 UNL 1 -1.107 1.893 -3.016 1.00 0.00 H HETATM 154 H30 UNL 1 -0.806 -0.302 -2.381 1.00 0.00 H HETATM 155 H31 UNL 1 1.887 0.179 -2.934 1.00 0.00 H HETATM 156 H32 UNL 1 3.957 -0.137 -1.821 1.00 0.00 H HETATM 157 H33 UNL 1 3.242 -1.762 -2.374 1.00 0.00 H HETATM 158 H34 UNL 1 3.051 -2.469 -0.235 1.00 0.00 H HETATM 159 H35 UNL 1 5.429 -2.330 2.163 1.00 0.00 H HETATM 160 H36 UNL 1 4.043 -3.180 1.245 1.00 0.00 H HETATM 161 H37 UNL 1 5.708 -3.290 0.736 1.00 0.00 H HETATM 162 H38 UNL 1 6.248 -2.553 -0.777 1.00 0.00 H HETATM 163 H39 UNL 1 5.179 -1.705 -1.827 1.00 0.00 H HETATM 164 H40 UNL 1 7.644 -1.059 -1.652 1.00 0.00 H HETATM 165 H41 UNL 1 6.519 0.280 -1.738 1.00 0.00 H HETATM 166 H42 UNL 1 7.491 -0.974 0.878 1.00 0.00 H HETATM 167 H43 UNL 1 9.215 -0.831 1.346 1.00 0.00 H HETATM 168 H44 UNL 1 11.098 -0.259 2.709 1.00 0.00 H HETATM 169 H45 UNL 1 12.291 2.127 5.281 1.00 0.00 H HETATM 170 H46 UNL 1 12.534 2.163 1.789 1.00 0.00 H HETATM 171 H47 UNL 1 13.955 0.402 1.903 1.00 0.00 H HETATM 172 H48 UNL 1 10.711 2.016 0.100 1.00 0.00 H HETATM 173 H49 UNL 1 11.162 2.922 -1.315 1.00 0.00 H HETATM 174 H50 UNL 1 12.426 1.168 -4.738 1.00 0.00 H HETATM 175 H51 UNL 1 13.136 0.618 -3.167 1.00 0.00 H HETATM 176 H52 UNL 1 13.574 3.347 -4.585 1.00 0.00 H HETATM 177 H53 UNL 1 15.818 2.146 -4.284 1.00 0.00 H HETATM 178 H54 UNL 1 14.799 2.077 -2.108 1.00 0.00 H HETATM 179 H55 UNL 1 15.214 4.629 -1.924 1.00 0.00 H HETATM 180 H56 UNL 1 12.793 4.367 -2.419 1.00 0.00 H HETATM 181 H57 UNL 1 12.710 4.585 -0.288 1.00 0.00 H HETATM 182 H58 UNL 1 10.484 -0.231 -1.119 1.00 0.00 H HETATM 183 H59 UNL 1 11.391 -1.744 -1.568 1.00 0.00 H HETATM 184 H60 UNL 1 11.807 -5.006 0.626 1.00 0.00 H HETATM 185 H61 UNL 1 10.005 -4.088 1.851 1.00 0.00 H HETATM 186 H62 UNL 1 10.941 -2.593 2.285 1.00 0.00 H HETATM 187 H63 UNL 1 11.374 -3.842 3.989 1.00 0.00 H HETATM 188 H64 UNL 1 13.827 -4.501 1.476 1.00 0.00 H HETATM 189 H65 UNL 1 14.185 -2.368 2.528 1.00 0.00 H HETATM 190 H66 UNL 1 14.763 -3.694 -0.408 1.00 0.00 H HETATM 191 H67 UNL 1 15.649 -1.736 -0.006 1.00 0.00 H HETATM 192 H68 UNL 1 13.793 -1.152 -1.147 1.00 0.00 H HETATM 193 H69 UNL 1 12.683 -3.526 -2.111 1.00 0.00 H HETATM 194 H70 UNL 1 6.881 2.183 -0.632 1.00 0.00 H HETATM 195 H71 UNL 1 5.238 1.671 -0.978 1.00 0.00 H HETATM 196 H72 UNL 1 5.622 2.798 0.430 1.00 0.00 H HETATM 197 H73 UNL 1 7.273 2.386 1.971 1.00 0.00 H HETATM 198 H74 UNL 1 5.500 -0.550 2.163 1.00 0.00 H HETATM 199 H75 UNL 1 3.651 0.601 2.644 1.00 0.00 H HETATM 200 H76 UNL 1 4.299 1.839 1.614 1.00 0.00 H HETATM 201 H77 UNL 1 2.043 1.388 1.190 1.00 0.00 H HETATM 202 H78 UNL 1 3.036 1.122 -0.256 1.00 0.00 H HETATM 203 H79 UNL 1 1.848 -0.384 2.705 1.00 0.00 H HETATM 204 H80 UNL 1 3.301 -1.368 2.582 1.00 0.00 H HETATM 205 H81 UNL 1 1.671 -2.088 2.285 1.00 0.00 H HETATM 206 H82 UNL 1 1.296 -3.075 0.553 1.00 0.00 H HETATM 207 H83 UNL 1 -0.396 -2.622 0.277 1.00 0.00 H HETATM 208 H84 UNL 1 0.729 -2.704 -1.086 1.00 0.00 H HETATM 209 H85 UNL 1 -0.165 -1.154 1.931 1.00 0.00 H HETATM 210 H86 UNL 1 0.324 0.522 1.716 1.00 0.00 H HETATM 211 H87 UNL 1 -1.895 0.595 1.410 1.00 0.00 H HETATM 212 H88 UNL 1 -2.380 -1.444 1.529 1.00 0.00 H HETATM 213 H89 UNL 1 -5.433 0.561 0.437 1.00 0.00 H HETATM 214 H90 UNL 1 -5.714 -1.349 0.975 1.00 0.00 H HETATM 215 H91 UNL 1 -7.450 -1.606 -1.937 1.00 0.00 H HETATM 216 H92 UNL 1 -8.954 -4.184 -1.823 1.00 0.00 H HETATM 217 H93 UNL 1 -7.974 -3.452 -3.113 1.00 0.00 H HETATM 218 H94 UNL 1 -7.196 -4.498 -1.817 1.00 0.00 H HETATM 219 H95 UNL 1 -9.170 -0.969 -0.472 1.00 0.00 H HETATM 220 H96 UNL 1 -10.756 -0.661 -0.872 1.00 0.00 H HETATM 221 H97 UNL 1 -12.221 0.412 -2.409 1.00 0.00 H HETATM 222 H98 UNL 1 -12.901 -0.629 -3.688 1.00 0.00 H HETATM 223 H99 UNL 1 -14.721 -0.958 -2.377 1.00 0.00 H HETATM 224 HA0 UNL 1 -14.489 0.784 -1.045 1.00 0.00 H HETATM 225 HA1 UNL 1 -14.376 -2.562 -0.435 1.00 0.00 H HETATM 226 HA2 UNL 1 -12.371 -3.696 -1.730 1.00 0.00 H HETATM 227 HA3 UNL 1 -11.990 -2.902 0.362 1.00 0.00 H HETATM 228 HA4 UNL 1 -12.921 -1.360 1.467 1.00 0.00 H HETATM 229 HA5 UNL 1 -9.805 -2.296 1.444 1.00 0.00 H HETATM 230 HA6 UNL 1 -10.327 -3.989 1.911 1.00 0.00 H HETATM 231 HA7 UNL 1 -11.532 -6.117 1.724 1.00 0.00 H HETATM 232 HA8 UNL 1 -12.484 -6.065 -0.607 1.00 0.00 H HETATM 233 HA9 UNL 1 -12.372 -7.786 0.035 1.00 0.00 H HETATM 234 HB0 UNL 1 -11.556 -7.279 -2.176 1.00 0.00 H HETATM 235 HB1 UNL 1 -9.755 -8.144 0.296 1.00 0.00 H HETATM 236 HB2 UNL 1 -11.254 -7.839 2.584 1.00 0.00 H HETATM 237 HB3 UNL 1 -8.151 -7.620 2.383 1.00 0.00 H HETATM 238 HB4 UNL 1 -8.184 -6.744 -0.203 1.00 0.00 H HETATM 239 HB5 UNL 1 -8.040 -5.207 2.863 1.00 0.00 H HETATM 240 HB6 UNL 1 -9.436 -6.613 3.991 1.00 0.00 H HETATM 241 HB7 UNL 1 -7.217 -2.371 2.261 1.00 0.00 H HETATM 242 HB8 UNL 1 -7.510 -0.358 2.820 1.00 0.00 H HETATM 243 HB9 UNL 1 -8.171 5.038 2.378 1.00 0.00 H HETATM 244 HC0 UNL 1 -9.738 4.700 0.965 1.00 0.00 H HETATM 245 HC1 UNL 1 -6.117 5.661 0.191 1.00 0.00 H HETATM 246 HC2 UNL 1 -8.011 7.008 1.847 1.00 0.00 H HETATM 247 HC3 UNL 1 -4.781 6.162 1.925 1.00 0.00 H HETATM 248 HC4 UNL 1 -6.397 7.248 3.128 1.00 0.00 H CONECT 1 2 125 126 127 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 128 129 CONECT 6 7 123 130 CONECT 7 8 CONECT 8 9 119 131 CONECT 9 10 CONECT 10 11 87 132 CONECT 11 12 16 133 CONECT 12 13 CONECT 13 14 15 15 CONECT 14 134 135 136 CONECT 16 17 18 137 CONECT 17 138 139 140 CONECT 18 19 CONECT 19 20 87 141 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 85 CONECT 24 25 142 143 CONECT 25 26 144 145 CONECT 26 27 28 29 CONECT 27 146 147 148 CONECT 28 149 150 151 CONECT 29 30 152 153 CONECT 30 31 154 CONECT 31 32 32 82 CONECT 32 33 155 CONECT 33 34 156 157 CONECT 34 35 80 158 CONECT 35 36 37 77 CONECT 36 159 160 161 CONECT 37 38 162 163 CONECT 38 39 164 165 CONECT 39 40 73 166 CONECT 40 41 CONECT 41 42 60 167 CONECT 42 43 CONECT 43 44 47 168 CONECT 44 45 45 46 CONECT 46 169 CONECT 47 48 49 170 CONECT 48 171 CONECT 49 50 60 172 CONECT 50 51 CONECT 51 52 58 173 CONECT 52 53 CONECT 53 54 174 175 CONECT 54 55 56 176 CONECT 55 177 CONECT 56 57 58 178 CONECT 57 179 CONECT 58 59 180 CONECT 59 181 CONECT 60 61 182 CONECT 61 62 CONECT 62 63 71 183 CONECT 63 64 CONECT 64 65 67 184 CONECT 65 66 185 186 CONECT 66 187 CONECT 67 68 69 188 CONECT 68 189 CONECT 69 70 71 190 CONECT 70 191 CONECT 71 72 192 CONECT 72 193 CONECT 73 74 75 77 CONECT 74 194 195 196 CONECT 75 76 76 197 CONECT 77 78 198 CONECT 78 79 199 200 CONECT 79 80 201 202 CONECT 80 81 82 CONECT 81 203 204 205 CONECT 82 83 84 CONECT 83 206 207 208 CONECT 84 85 209 210 CONECT 85 86 211 CONECT 86 212 CONECT 87 88 213 CONECT 88 89 CONECT 89 90 117 214 CONECT 90 91 CONECT 91 92 93 215 CONECT 92 216 217 218 CONECT 93 94 104 219 CONECT 94 95 CONECT 95 96 102 220 CONECT 96 97 CONECT 97 98 221 222 CONECT 98 99 100 223 CONECT 99 224 CONECT 100 101 102 225 CONECT 101 226 CONECT 102 103 227 CONECT 103 228 CONECT 104 105 117 229 CONECT 105 106 CONECT 106 107 115 230 CONECT 107 108 CONECT 108 109 111 231 CONECT 109 110 232 233 CONECT 110 234 CONECT 111 112 113 235 CONECT 112 236 CONECT 113 114 115 237 CONECT 114 238 CONECT 115 116 239 CONECT 116 240 CONECT 117 118 241 CONECT 118 242 CONECT 119 120 121 243 CONECT 120 244 CONECT 121 122 123 245 CONECT 122 246 CONECT 123 124 247 CONECT 124 248 END SMILES for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O INCHI for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105) Structure for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)3D Structure for HMDB0036952 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | 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Synonyms |
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Chemical Formula | C80H124O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1789.8142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1788.746547336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 299184-69-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IPTFGTAXXVOSDM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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Biospecimen Locations |
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Tissue Locations |
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Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB015922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131752109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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