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Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036953)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 22:10:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036953 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(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)-[rhamnosyl-(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)-[rhamnosyl-(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 HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 125137 0 0 0 0 999 V2000 -1.4968 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9914 2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 4.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9346 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -6.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 5.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -6.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 5.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 4.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -2.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 -0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 6.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -7.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3637 5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4696 -0.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -6.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 6.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 4.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 4.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -5.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 1.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 4.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -1.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 3.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -4.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 4.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 1.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 19 18 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 5 1 0 0 0 0 32 12 2 0 0 0 0 33 20 1 0 0 0 0 33 32 1 0 0 0 0 34 24 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 37 25 1 0 0 0 0 38 14 1 0 0 0 0 39 13 1 0 0 0 0 40 21 1 0 0 0 0 41 15 1 0 0 0 0 42 27 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 42 1 0 0 0 0 48 44 1 0 0 0 0 49 45 1 0 0 0 0 50 46 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 55 50 1 0 0 0 0 58 28 1 0 0 0 0 59 29 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 61 58 1 0 0 0 0 62 56 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 65 63 1 0 0 0 0 66 62 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 55 1 0 0 0 0 72 57 1 0 0 0 0 73 65 1 0 0 0 0 74 64 1 0 0 0 0 76 6 1 0 0 0 0 76 7 1 0 0 0 0 76 18 1 0 0 0 0 76 20 1 0 0 0 0 77 8 1 0 0 0 0 77 16 1 0 0 0 0 77 38 1 0 0 0 0 77 39 1 0 0 0 0 78 9 1 0 0 0 0 78 26 1 0 0 0 0 78 38 1 0 0 0 0 78 41 1 0 0 0 0 79 10 1 0 0 0 0 79 17 1 0 0 0 0 79 39 1 0 0 0 0 80 11 1 0 0 0 0 80 21 1 0 0 0 0 80 32 1 0 0 0 0 80 79 1 0 0 0 0 81 19 1 0 0 0 0 81 33 1 0 0 0 0 81 40 1 0 0 0 0 81 75 1 0 0 0 0 82 22 1 0 0 0 0 83 23 1 0 0 0 0 84 26 2 0 0 0 0 85 30 2 0 0 0 0 86 31 2 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 57 1 0 0 0 0 105 66 2 0 0 0 0 106 66 1 0 0 0 0 107 75 2 0 0 0 0 108 25 1 0 0 0 0 108 30 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 68 1 0 0 0 0 111 28 1 0 0 0 0 111 72 1 0 0 0 0 112 29 1 0 0 0 0 112 73 1 0 0 0 0 113 31 1 0 0 0 0 113 59 1 0 0 0 0 114 35 1 0 0 0 0 114 69 1 0 0 0 0 115 36 1 0 0 0 0 115 70 1 0 0 0 0 116 37 1 0 0 0 0 116 71 1 0 0 0 0 117 41 1 0 0 0 0 117 74 1 0 0 0 0 118 58 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 69 1 0 0 0 0 121 62 1 0 0 0 0 121 74 1 0 0 0 0 122 63 1 0 0 0 0 122 71 1 0 0 0 0 123 64 1 0 0 0 0 123 70 1 0 0 0 0 124 65 1 0 0 0 0 124 72 1 0 0 0 0 125 73 1 0 0 0 0 125 75 1 0 0 0 0 M END 3D MOL for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036953 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet... 251263 0 0 0 0 0 0 0 0999 V2000 -8.4378 0.6250 -5.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5765 1.7476 -5.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0877 2.7850 -6.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 1.6714 -5.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 2.7278 -6.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 2.4027 -5.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 1.3029 -6.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 0.4667 -5.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -0.8125 -5.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -1.8162 -6.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.5306 -7.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -1.6619 -7.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -1.6966 -9.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -0.7980 -10.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.5670 -9.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 -3.4297 -6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -2.6736 -5.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -4.2987 -5.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 -3.6966 -4.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -3.0632 -3.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.5968 -2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -4.5883 -2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -3.0299 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -3.5549 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -2.8720 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -1.5463 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3032 -0.7242 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -2.0091 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -0.9751 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -1.5164 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -0.9298 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 0.0334 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 0.6318 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 0.4594 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 0.4872 3.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 1.0080 3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 1.4122 4.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 1.4903 5.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 0.1847 6.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.1485 6.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.1148 7.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -1.1191 7.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -1.1250 7.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -2.5284 7.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -3.4266 7.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.8926 6.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -0.3541 6.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -0.5470 5.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 1.0989 6.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.8818 6.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 2.7760 5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 2.4375 4.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 3.0323 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 2.4921 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 4.5298 3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 4.9262 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 4.8675 4.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 4.4514 5.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 4.2080 5.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 4.8977 5.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 1.2194 7.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.2749 8.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 2.4443 9.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 2.3242 10.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 3.5820 11.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 3.4752 12.4016 C 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 11 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 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 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 49 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 65 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 39 74 1 0 74 75 1 0 74 76 1 0 76 77 2 0 74 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 86 87 1 0 19 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 101102 1 0 101103 1 0 103104 1 0 94105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 109112 1 0 112113 1 0 112114 1 0 114115 1 0 114116 1 0 116117 1 0 105118 1 0 118119 1 0 8120 1 0 120121 1 0 120122 1 0 122123 1 0 122124 1 0 124125 1 0 124 6 1 0 88 10 1 0 118 90 1 0 30 23 1 0 83 31 1 0 103 96 1 0 116107 1 0 86 23 1 0 81 34 1 0 78 35 1 0 61 41 1 0 72 63 1 0 59 51 1 0 1126 1 0 1127 1 0 1128 1 0 5129 1 0 5130 1 0 6131 1 0 8132 1 0 10133 1 0 11134 1 0 14135 1 0 14136 1 0 14137 1 0 16138 1 0 17139 1 0 17140 1 0 17141 1 0 19142 1 0 24143 1 0 24144 1 0 25145 1 0 25146 1 0 27147 1 0 27148 1 0 27149 1 0 28150 1 0 28151 1 0 28152 1 0 29153 1 0 29154 1 0 30155 1 0 32156 1 0 33157 1 0 33158 1 0 34159 1 0 36160 1 0 36161 1 0 36162 1 0 37163 1 0 37164 1 0 38165 1 0 38166 1 0 39167 1 0 41168 1 0 43169 1 0 46170 1 0 47171 1 0 48172 1 0 49173 1 0 51174 1 0 53175 1 0 54176 1 0 54177 1 0 54178 1 0 55179 1 0 56180 1 0 57181 1 0 58182 1 0 59183 1 0 60184 1 0 61185 1 0 63186 1 0 65187 1 0 66188 1 0 66189 1 0 67190 1 0 68191 1 0 69192 1 0 70193 1 0 71194 1 0 72195 1 0 73196 1 0 75197 1 0 75198 1 0 75199 1 0 76200 1 0 78201 1 0 79202 1 0 79203 1 0 80204 1 0 80205 1 0 82206 1 0 82207 1 0 82208 1 0 84209 1 0 84210 1 0 84211 1 0 85212 1 0 85213 1 0 86214 1 0 87215 1 0 88216 1 0 90217 1 0 92218 1 0 93219 1 0 93220 1 0 93221 1 0 94222 1 0 96223 1 0 98224 1 0 98225 1 0 99226 1 0 100227 1 0 101228 1 0 102229 1 0 103230 1 0 104231 1 0 105232 1 0 107233 1 0 109234 1 0 110235 1 0 110236 1 0 111237 1 0 112238 1 0 113239 1 0 114240 1 0 115241 1 0 116242 1 0 117243 1 0 118244 1 0 119245 1 0 120246 1 0 121247 1 0 122248 1 0 123249 1 0 124250 1 0 125251 1 0 M END 3D SDF for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 125137 0 0 0 0 999 V2000 -1.4968 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9914 2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 4.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9346 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -6.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 5.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -6.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 5.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 4.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -2.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 -0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 6.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -7.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3637 5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4696 -0.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -6.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 6.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3636 4.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -4.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 4.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -5.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 1.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 4.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -1.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 3.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -4.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 4.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 1.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 19 18 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 5 1 0 0 0 0 32 12 2 0 0 0 0 33 20 1 0 0 0 0 33 32 1 0 0 0 0 34 24 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 37 25 1 0 0 0 0 38 14 1 0 0 0 0 39 13 1 0 0 0 0 40 21 1 0 0 0 0 41 15 1 0 0 0 0 42 27 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 42 1 0 0 0 0 48 44 1 0 0 0 0 49 45 1 0 0 0 0 50 46 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 55 50 1 0 0 0 0 58 28 1 0 0 0 0 59 29 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 61 58 1 0 0 0 0 62 56 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 65 63 1 0 0 0 0 66 62 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 55 1 0 0 0 0 72 57 1 0 0 0 0 73 65 1 0 0 0 0 74 64 1 0 0 0 0 76 6 1 0 0 0 0 76 7 1 0 0 0 0 76 18 1 0 0 0 0 76 20 1 0 0 0 0 77 8 1 0 0 0 0 77 16 1 0 0 0 0 77 38 1 0 0 0 0 77 39 1 0 0 0 0 78 9 1 0 0 0 0 78 26 1 0 0 0 0 78 38 1 0 0 0 0 78 41 1 0 0 0 0 79 10 1 0 0 0 0 79 17 1 0 0 0 0 79 39 1 0 0 0 0 80 11 1 0 0 0 0 80 21 1 0 0 0 0 80 32 1 0 0 0 0 80 79 1 0 0 0 0 81 19 1 0 0 0 0 81 33 1 0 0 0 0 81 40 1 0 0 0 0 81 75 1 0 0 0 0 82 22 1 0 0 0 0 83 23 1 0 0 0 0 84 26 2 0 0 0 0 85 30 2 0 0 0 0 86 31 2 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 57 1 0 0 0 0 105 66 2 0 0 0 0 106 66 1 0 0 0 0 107 75 2 0 0 0 0 108 25 1 0 0 0 0 108 30 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 68 1 0 0 0 0 111 28 1 0 0 0 0 111 72 1 0 0 0 0 112 29 1 0 0 0 0 112 73 1 0 0 0 0 113 31 1 0 0 0 0 113 59 1 0 0 0 0 114 35 1 0 0 0 0 114 69 1 0 0 0 0 115 36 1 0 0 0 0 115 70 1 0 0 0 0 116 37 1 0 0 0 0 116 71 1 0 0 0 0 117 41 1 0 0 0 0 117 74 1 0 0 0 0 118 58 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 69 1 0 0 0 0 121 62 1 0 0 0 0 121 74 1 0 0 0 0 122 63 1 0 0 0 0 122 71 1 0 0 0 0 123 64 1 0 0 0 0 123 70 1 0 0 0 0 124 65 1 0 0 0 0 124 72 1 0 0 0 0 125 73 1 0 0 0 0 125 75 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036953 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C81H126O44/c1-27-42(89)47(94)52(99)68(110-27)119-60-56(103)62(66(105)106)121-74(64(60)123-70-54(101)49(96)45(92)36(23-83)115-70)117-41-15-16-77(8)38(78(41,9)26-84)14-17-79(10)39(77)13-12-32-33-20-76(6,7)18-19-81(33,40(88)21-80(32,79)11)75(107)125-73-65(63(59(29(3)112-73)113-31(5)86)122-71-55(102)50(97)46(93)37(116-71)25-108-30(4)85)124-72-57(104)61(120-69-53(100)48(95)44(91)35(22-82)114-69)58(28(2)111-72)118-67-51(98)43(90)34(87)24-109-67/h12,26-29,33-65,67-74,82-83,87-104H,13-25H2,1-11H3,(H,105,106) > <INCHI_KEY> VKCJVAKTFKLQPX-UHFFFAOYSA-N > <FORMULA> C81H126O44 > <MOLECULAR_WEIGHT> 1803.8407 > <EXACT_MASS> 1802.7621974 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 180.60676759255003 > <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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.23 > <JCHEM_LOGP> -5.293228699333339 > <ALOGPS_LOGS> -2.42 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.59272362788613 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.319888317656912 > <JCHEM_PKA_STRONGEST_BASIC> -3.947061848387688 > <JCHEM_POLAR_SURFACE_AREA> 676.3200000000004 > <JCHEM_REFRACTIVITY> 402.83289999999954 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.91e+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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036953 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet... 251263 0 0 0 0 0 0 0 0999 V2000 -8.4378 0.6250 -5.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5765 1.7476 -5.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0877 2.7850 -6.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 1.6714 -5.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 2.7278 -6.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 2.4027 -5.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 1.3029 -6.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 0.4667 -5.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -0.8125 -5.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -1.8162 -6.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.5306 -7.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -1.6619 -7.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -1.6966 -9.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -0.7980 -10.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.5670 -9.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 -3.4297 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24144 1 0 25145 1 0 25146 1 0 27147 1 0 27148 1 0 27149 1 0 28150 1 0 28151 1 0 28152 1 0 29153 1 0 29154 1 0 30155 1 0 32156 1 0 33157 1 0 33158 1 0 34159 1 0 36160 1 0 36161 1 0 36162 1 0 37163 1 0 37164 1 0 38165 1 0 38166 1 0 39167 1 0 41168 1 0 43169 1 0 46170 1 0 47171 1 0 48172 1 0 49173 1 0 51174 1 0 53175 1 0 54176 1 0 54177 1 0 54178 1 0 55179 1 0 56180 1 0 57181 1 0 58182 1 0 59183 1 0 60184 1 0 61185 1 0 63186 1 0 65187 1 0 66188 1 0 66189 1 0 67190 1 0 68191 1 0 69192 1 0 70193 1 0 71194 1 0 72195 1 0 73196 1 0 75197 1 0 75198 1 0 75199 1 0 76200 1 0 78201 1 0 79202 1 0 79203 1 0 80204 1 0 80205 1 0 82206 1 0 82207 1 0 82208 1 0 84209 1 0 84210 1 0 84211 1 0 85212 1 0 85213 1 0 86214 1 0 87215 1 0 88216 1 0 90217 1 0 92218 1 0 93219 1 0 93220 1 0 93221 1 0 94222 1 0 96223 1 0 98224 1 0 98225 1 0 99226 1 0 100227 1 0 101228 1 0 102229 1 0 103230 1 0 104231 1 0 105232 1 0 107233 1 0 109234 1 0 110235 1 0 110236 1 0 111237 1 0 112238 1 0 113239 1 0 114240 1 0 115241 1 0 116242 1 0 117243 1 0 118244 1 0 119245 1 0 120246 1 0 121247 1 0 122248 1 0 123249 1 0 124250 1 0 125251 1 0 M END PDB for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(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 -2.794 -12.087 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.651 4.134 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.210 -2.847 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.546 -3.617 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.709 -3.782 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.885 6.032 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.865 6.032 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.207 1.003 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.863 -4.027 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.888 1.003 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.208 -1.307 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.874 2.543 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.541 1.773 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.541 -2.847 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.460 -0.537 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.127 0.233 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.874 -2.077 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.209 4.083 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.209 2.543 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.542 4.083 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.542 -0.537 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.543 7.933 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.794 0.233 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.211 10.243 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.545 -2.847 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.117 -4.027 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.128 -11.317 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.211 4.083 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.210 -1.307 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.212 -2.847 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.877 -2.847 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.208 1.773 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.542 2.543 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.545 11.013 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.876 8.703 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.128 -0.537 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.545 -1.307 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.207 -2.077 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.541 0.233 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.875 0.233 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.460 -2.077 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.461 -12.087 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.879 10.243 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.876 10.243 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.461 0.233 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.878 -0.537 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.795 -11.317 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.210 11.013 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.795 -0.537 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 19.878 1.003 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.879 8.703 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.795 -9.777 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.544 10.243 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.795 -2.077 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.545 1.773 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.794 -7.467 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 14.544 5.623 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 17.211 5.623 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 14.544 -0.537 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.128 -6.697 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.877 6.393 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.460 -6.697 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 14.544 1.003 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.128 -5.157 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.210 1.773 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.127 -7.467 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 18.545 7.933 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.461 -9.007 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.544 8.703 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.461 -2.847 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 17.211 1.003 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 14.544 4.083 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.876 1.003 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.794 -4.387 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.209 1.003 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 7.875 4.853 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 1.207 -0.537 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.127 -2.847 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 3.874 -0.537 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 5.208 0.233 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 7.875 1.773 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 10.543 6.393 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.794 1.773 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.590 -5.474 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 21.212 -1.307 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 17.211 -3.617 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 18.545 12.553 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 8.502 -1.174 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.461 -13.627 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.212 11.013 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 10.543 11.013 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -5.461 1.773 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 21.410 -0.376 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -8.129 -12.087 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 13.210 12.553 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -8.129 0.233 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 21.212 1.773 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 21.212 7.933 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -8.129 -9.007 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 15.877 11.013 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -8.129 -2.847 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 18.545 3.313 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -2.794 -9.007 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 13.210 6.393 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -0.127 -9.007 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 1.207 -6.697 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 9.209 -0.537 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 19.878 -3.617 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 17.211 8.703 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -4.128 -9.777 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 15.877 3.313 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 11.876 -0.537 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 15.877 -1.307 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 13.210 7.933 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -4.128 -2.077 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 17.211 -0.537 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -2.794 -2.847 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 18.545 6.393 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -5.461 -7.467 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 15.877 7.933 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -1.460 -5.157 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 15.877 1.773 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -5.461 -4.387 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 13.210 3.313 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 10.543 1.773 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 28 CONECT 3 29 CONECT 4 30 CONECT 5 31 CONECT 6 76 CONECT 7 76 CONECT 8 77 CONECT 9 78 CONECT 10 79 CONECT 11 80 CONECT 12 13 32 CONECT 13 12 39 CONECT 14 17 38 CONECT 15 16 41 CONECT 16 15 77 CONECT 17 14 79 CONECT 18 19 76 CONECT 19 18 81 CONECT 20 33 76 CONECT 21 40 80 CONECT 22 35 82 CONECT 23 36 83 CONECT 24 34 109 CONECT 25 37 108 CONECT 26 78 84 CONECT 27 1 42 110 CONECT 28 2 58 111 CONECT 29 3 59 112 CONECT 30 4 85 108 CONECT 31 5 86 113 CONECT 32 12 33 80 CONECT 33 20 32 81 CONECT 34 24 43 87 CONECT 35 22 44 114 CONECT 36 23 45 115 CONECT 37 25 46 116 CONECT 38 14 77 78 CONECT 39 13 77 79 CONECT 40 21 81 88 CONECT 41 15 78 117 CONECT 42 27 47 89 CONECT 43 34 51 90 CONECT 44 35 48 91 CONECT 45 36 49 92 CONECT 46 37 50 93 CONECT 47 42 52 94 CONECT 48 44 53 95 CONECT 49 45 54 96 CONECT 50 46 55 97 CONECT 51 43 67 98 CONECT 52 47 68 99 CONECT 53 48 69 100 CONECT 54 49 70 101 CONECT 55 50 71 102 CONECT 56 60 62 103 CONECT 57 61 72 104 CONECT 58 28 61 118 CONECT 59 29 63 113 CONECT 60 56 64 119 CONECT 61 57 58 120 CONECT 62 56 66 121 CONECT 63 59 65 122 CONECT 64 60 74 123 CONECT 65 63 73 124 CONECT 66 62 105 106 CONECT 67 51 109 118 CONECT 68 52 110 119 CONECT 69 53 114 120 CONECT 70 54 115 123 CONECT 71 55 116 122 CONECT 72 57 111 124 CONECT 73 65 112 125 CONECT 74 64 117 121 CONECT 75 81 107 125 CONECT 76 6 7 18 20 CONECT 77 8 16 38 39 CONECT 78 9 26 38 41 CONECT 79 10 17 39 80 CONECT 80 11 21 32 79 CONECT 81 19 33 40 75 CONECT 82 22 CONECT 83 23 CONECT 84 26 CONECT 85 30 CONECT 86 31 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 57 CONECT 105 66 CONECT 106 66 CONECT 107 75 CONECT 108 25 30 CONECT 109 24 67 CONECT 110 27 68 CONECT 111 28 72 CONECT 112 29 73 CONECT 113 31 59 CONECT 114 35 69 CONECT 115 36 70 CONECT 116 37 71 CONECT 117 41 74 CONECT 118 58 67 CONECT 119 60 68 CONECT 120 61 69 CONECT 121 62 74 CONECT 122 63 71 CONECT 123 64 70 CONECT 124 65 72 CONECT 125 73 75 MASTER 0 0 0 0 0 0 0 0 125 0 274 0 END 3D PDB for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036953 HETATM 1 C1 UNL 1 -8.438 0.625 -5.093 1.00 0.00 C HETATM 2 C2 UNL 1 -7.577 1.748 -5.610 1.00 0.00 C HETATM 3 O1 UNL 1 -8.088 2.785 -6.100 1.00 0.00 O HETATM 4 O2 UNL 1 -6.195 1.671 -5.560 1.00 0.00 O HETATM 5 C3 UNL 1 -5.367 2.728 -6.047 1.00 0.00 C HETATM 6 C4 UNL 1 -3.911 2.403 -5.879 1.00 0.00 C HETATM 7 O3 UNL 1 -3.463 1.303 -6.510 1.00 0.00 O HETATM 8 C5 UNL 1 -2.572 0.467 -5.935 1.00 0.00 C HETATM 9 O4 UNL 1 -3.121 -0.813 -5.657 1.00 0.00 O HETATM 10 C6 UNL 1 -2.608 -1.816 -6.424 1.00 0.00 C HETATM 11 C7 UNL 1 -3.665 -2.531 -7.252 1.00 0.00 C HETATM 12 O5 UNL 1 -4.475 -1.662 -7.980 1.00 0.00 O HETATM 13 C8 UNL 1 -4.518 -1.697 -9.368 1.00 0.00 C HETATM 14 C9 UNL 1 -5.360 -0.798 -10.175 1.00 0.00 C HETATM 15 O6 UNL 1 -3.773 -2.567 -9.914 1.00 0.00 O HETATM 16 C10 UNL 1 -4.507 -3.430 -6.365 1.00 0.00 C HETATM 17 C11 UNL 1 -5.555 -2.674 -5.616 1.00 0.00 C HETATM 18 O7 UNL 1 -3.757 -4.299 -5.628 1.00 0.00 O HETATM 19 C12 UNL 1 -2.819 -3.697 -4.773 1.00 0.00 C HETATM 20 O8 UNL 1 -3.440 -3.063 -3.715 1.00 0.00 O HETATM 21 C13 UNL 1 -3.216 -3.597 -2.431 1.00 0.00 C HETATM 22 O9 UNL 1 -2.478 -4.588 -2.334 1.00 0.00 O HETATM 23 C14 UNL 1 -3.827 -3.030 -1.187 1.00 0.00 C HETATM 24 C15 UNL 1 -5.273 -3.555 -1.371 1.00 0.00 C HETATM 25 C16 UNL 1 -6.121 -2.872 -0.348 1.00 0.00 C HETATM 26 C17 UNL 1 -6.482 -1.546 -1.058 1.00 0.00 C HETATM 27 C18 UNL 1 -7.303 -0.724 -0.139 1.00 0.00 C HETATM 28 C19 UNL 1 -7.433 -2.009 -2.179 1.00 0.00 C HETATM 29 C20 UNL 1 -5.252 -0.975 -1.631 1.00 0.00 C HETATM 30 C21 UNL 1 -3.926 -1.516 -1.225 1.00 0.00 C HETATM 31 C22 UNL 1 -3.336 -0.930 0.010 1.00 0.00 C HETATM 32 C23 UNL 1 -3.849 0.033 0.739 1.00 0.00 C HETATM 33 C24 UNL 1 -3.300 0.632 1.971 1.00 0.00 C HETATM 34 C25 UNL 1 -1.838 0.459 2.058 1.00 0.00 C HETATM 35 C26 UNL 1 -1.276 0.487 3.482 1.00 0.00 C HETATM 36 C27 UNL 1 0.137 1.008 3.440 1.00 0.00 C HETATM 37 C28 UNL 1 -2.052 1.412 4.361 1.00 0.00 C HETATM 38 C29 UNL 1 -1.451 1.490 5.749 1.00 0.00 C HETATM 39 C30 UNL 1 -0.982 0.185 6.297 1.00 0.00 C HETATM 40 O10 UNL 1 0.352 0.149 6.450 1.00 0.00 O HETATM 41 C31 UNL 1 0.896 0.115 7.710 1.00 0.00 C HETATM 42 O11 UNL 1 1.558 -1.119 7.777 1.00 0.00 O HETATM 43 C32 UNL 1 2.875 -1.125 7.472 1.00 0.00 C HETATM 44 C33 UNL 1 3.292 -2.528 7.169 1.00 0.00 C HETATM 45 O12 UNL 1 2.427 -3.427 7.233 1.00 0.00 O HETATM 46 O13 UNL 1 4.582 -2.893 6.820 1.00 0.00 O HETATM 47 C34 UNL 1 3.074 -0.354 6.170 1.00 0.00 C HETATM 48 O14 UNL 1 4.388 -0.547 5.778 1.00 0.00 O HETATM 49 C35 UNL 1 2.761 1.099 6.462 1.00 0.00 C HETATM 50 O15 UNL 1 3.886 1.882 6.427 1.00 0.00 O HETATM 51 C36 UNL 1 3.904 2.776 5.362 1.00 0.00 C HETATM 52 O16 UNL 1 4.906 2.438 4.442 1.00 0.00 O HETATM 53 C37 UNL 1 4.509 3.032 3.223 1.00 0.00 C HETATM 54 C38 UNL 1 5.294 2.492 2.066 1.00 0.00 C HETATM 55 C39 UNL 1 4.741 4.530 3.330 1.00 0.00 C HETATM 56 O17 UNL 1 5.841 4.926 2.584 1.00 0.00 O HETATM 57 C40 UNL 1 5.056 4.867 4.795 1.00 0.00 C HETATM 58 O18 UNL 1 6.347 4.451 5.102 1.00 0.00 O HETATM 59 C41 UNL 1 4.028 4.208 5.724 1.00 0.00 C HETATM 60 O19 UNL 1 2.825 4.898 5.435 1.00 0.00 O HETATM 61 C42 UNL 1 1.937 1.219 7.728 1.00 0.00 C HETATM 62 O20 UNL 1 2.672 1.275 8.876 1.00 0.00 O HETATM 63 C43 UNL 1 2.651 2.444 9.580 1.00 0.00 C HETATM 64 O21 UNL 1 2.046 2.324 10.834 1.00 0.00 O HETATM 65 C44 UNL 1 1.573 3.582 11.195 1.00 0.00 C HETATM 66 C45 UNL 1 0.675 3.475 12.402 1.00 0.00 C HETATM 67 O22 UNL 1 0.180 4.723 12.788 1.00 0.00 O HETATM 68 C46 UNL 1 2.765 4.440 11.526 1.00 0.00 C HETATM 69 O23 UNL 1 2.935 4.330 12.935 1.00 0.00 O HETATM 70 C47 UNL 1 4.028 4.108 10.841 1.00 0.00 C HETATM 71 O24 UNL 1 4.974 3.768 11.854 1.00 0.00 O HETATM 72 C48 UNL 1 4.019 3.022 9.841 1.00 0.00 C HETATM 73 O25 UNL 1 4.783 1.938 10.353 1.00 0.00 O HETATM 74 C49 UNL 1 -1.547 -0.995 5.520 1.00 0.00 C HETATM 75 C50 UNL 1 -2.992 -1.099 5.967 1.00 0.00 C HETATM 76 C51 UNL 1 -0.863 -2.219 6.071 1.00 0.00 C HETATM 77 O26 UNL 1 -1.295 -2.757 7.085 1.00 0.00 O HETATM 78 C52 UNL 1 -1.433 -0.888 4.047 1.00 0.00 C HETATM 79 C53 UNL 1 -0.419 -1.747 3.373 1.00 0.00 C HETATM 80 C54 UNL 1 -0.161 -1.419 1.957 1.00 0.00 C HETATM 81 C55 UNL 1 -1.211 -0.606 1.222 1.00 0.00 C HETATM 82 C56 UNL 1 -0.410 0.190 0.147 1.00 0.00 C HETATM 83 C57 UNL 1 -2.024 -1.540 0.437 1.00 0.00 C HETATM 84 C58 UNL 1 -1.144 -1.999 -0.708 1.00 0.00 C HETATM 85 C59 UNL 1 -2.542 -2.815 1.046 1.00 0.00 C HETATM 86 C60 UNL 1 -3.276 -3.636 0.019 1.00 0.00 C HETATM 87 O27 UNL 1 -2.523 -4.807 -0.270 1.00 0.00 O HETATM 88 C61 UNL 1 -1.903 -2.899 -5.651 1.00 0.00 C HETATM 89 O28 UNL 1 -0.696 -2.539 -5.112 1.00 0.00 O HETATM 90 C62 UNL 1 0.403 -3.253 -5.560 1.00 0.00 C HETATM 91 O29 UNL 1 1.032 -3.949 -4.530 1.00 0.00 O HETATM 92 C63 UNL 1 1.713 -3.018 -3.739 1.00 0.00 C HETATM 93 C64 UNL 1 1.923 -3.500 -2.330 1.00 0.00 C HETATM 94 C65 UNL 1 2.953 -2.657 -4.462 1.00 0.00 C HETATM 95 O30 UNL 1 3.713 -3.734 -4.902 1.00 0.00 O HETATM 96 C66 UNL 1 4.998 -3.759 -4.419 1.00 0.00 C HETATM 97 O31 UNL 1 5.130 -4.916 -3.654 1.00 0.00 O HETATM 98 C67 UNL 1 6.412 -5.312 -3.418 1.00 0.00 C HETATM 99 C68 UNL 1 7.481 -4.287 -3.612 1.00 0.00 C HETATM 100 O32 UNL 1 7.605 -3.425 -2.503 1.00 0.00 O HETATM 101 C69 UNL 1 7.388 -3.543 -4.904 1.00 0.00 C HETATM 102 O33 UNL 1 7.523 -2.183 -4.657 1.00 0.00 O HETATM 103 C70 UNL 1 6.051 -3.885 -5.528 1.00 0.00 C HETATM 104 O34 UNL 1 6.124 -5.192 -5.982 1.00 0.00 O HETATM 105 C71 UNL 1 2.569 -1.897 -5.701 1.00 0.00 C HETATM 106 O35 UNL 1 2.283 -0.553 -5.487 1.00 0.00 O HETATM 107 C72 UNL 1 3.150 0.286 -6.178 1.00 0.00 C HETATM 108 O36 UNL 1 3.859 1.013 -5.250 1.00 0.00 O HETATM 109 C73 UNL 1 3.335 2.232 -4.923 1.00 0.00 C HETATM 110 C74 UNL 1 3.924 2.801 -3.647 1.00 0.00 C HETATM 111 O37 UNL 1 3.345 4.039 -3.386 1.00 0.00 O HETATM 112 C75 UNL 1 3.460 3.166 -6.076 1.00 0.00 C HETATM 113 O38 UNL 1 2.545 4.219 -5.830 1.00 0.00 O HETATM 114 C76 UNL 1 3.105 2.500 -7.347 1.00 0.00 C HETATM 115 O39 UNL 1 2.175 3.301 -8.033 1.00 0.00 O HETATM 116 C77 UNL 1 2.500 1.126 -7.231 1.00 0.00 C HETATM 117 O40 UNL 1 2.734 0.518 -8.475 1.00 0.00 O HETATM 118 C78 UNL 1 1.407 -2.540 -6.366 1.00 0.00 C HETATM 119 O41 UNL 1 0.860 -1.588 -7.230 1.00 0.00 O HETATM 120 C79 UNL 1 -1.758 0.964 -4.791 1.00 0.00 C HETATM 121 O42 UNL 1 -0.384 0.945 -5.013 1.00 0.00 O HETATM 122 C80 UNL 1 -2.087 2.362 -4.320 1.00 0.00 C HETATM 123 O43 UNL 1 -1.769 2.460 -2.962 1.00 0.00 O HETATM 124 C81 UNL 1 -3.620 2.446 -4.395 1.00 0.00 C HETATM 125 O44 UNL 1 -4.068 1.281 -3.766 1.00 0.00 O HETATM 126 H1 UNL 1 -9.280 1.109 -4.565 1.00 0.00 H HETATM 127 H2 UNL 1 -8.875 0.060 -5.955 1.00 0.00 H HETATM 128 H3 UNL 1 -7.884 -0.034 -4.427 1.00 0.00 H HETATM 129 H4 UNL 1 -5.586 3.601 -5.379 1.00 0.00 H HETATM 130 H5 UNL 1 -5.619 3.041 -7.064 1.00 0.00 H HETATM 131 H6 UNL 1 -3.358 3.295 -6.302 1.00 0.00 H HETATM 132 H7 UNL 1 -1.812 0.232 -6.753 1.00 0.00 H HETATM 133 H8 UNL 1 -1.871 -1.393 -7.134 1.00 0.00 H HETATM 134 H9 UNL 1 -3.104 -3.196 -7.940 1.00 0.00 H HETATM 135 H10 UNL 1 -6.439 -0.964 -9.960 1.00 0.00 H HETATM 136 H11 UNL 1 -5.177 0.278 -9.891 1.00 0.00 H HETATM 137 H12 UNL 1 -5.101 -0.913 -11.229 1.00 0.00 H HETATM 138 H13 UNL 1 -5.076 -4.079 -7.102 1.00 0.00 H HETATM 139 H14 UNL 1 -6.050 -3.412 -4.924 1.00 0.00 H HETATM 140 H15 UNL 1 -5.197 -1.805 -5.067 1.00 0.00 H HETATM 141 H16 UNL 1 -6.314 -2.326 -6.364 1.00 0.00 H HETATM 142 H17 UNL 1 -2.186 -4.581 -4.437 1.00 0.00 H HETATM 143 H18 UNL 1 -5.268 -4.667 -1.180 1.00 0.00 H HETATM 144 H19 UNL 1 -5.614 -3.417 -2.393 1.00 0.00 H HETATM 145 H20 UNL 1 -5.609 -2.586 0.567 1.00 0.00 H HETATM 146 H21 UNL 1 -7.054 -3.447 -0.216 1.00 0.00 H HETATM 147 H22 UNL 1 -7.274 0.365 -0.349 1.00 0.00 H HETATM 148 H23 UNL 1 -6.992 -0.933 0.928 1.00 0.00 H HETATM 149 H24 UNL 1 -8.376 -1.010 -0.175 1.00 0.00 H HETATM 150 H25 UNL 1 -7.985 -2.917 -1.892 1.00 0.00 H HETATM 151 H26 UNL 1 -8.207 -1.208 -2.284 1.00 0.00 H HETATM 152 H27 UNL 1 -6.917 -2.060 -3.141 1.00 0.00 H HETATM 153 H28 UNL 1 -5.306 -1.145 -2.759 1.00 0.00 H HETATM 154 H29 UNL 1 -5.200 0.138 -1.588 1.00 0.00 H HETATM 155 H30 UNL 1 -3.224 -1.197 -2.026 1.00 0.00 H HETATM 156 H31 UNL 1 -4.809 0.412 0.319 1.00 0.00 H HETATM 157 H32 UNL 1 -3.620 1.720 1.945 1.00 0.00 H HETATM 158 H33 UNL 1 -3.852 0.270 2.881 1.00 0.00 H HETATM 159 H34 UNL 1 -1.455 1.494 1.723 1.00 0.00 H HETATM 160 H35 UNL 1 0.485 1.301 2.428 1.00 0.00 H HETATM 161 H36 UNL 1 0.231 2.005 3.982 1.00 0.00 H HETATM 162 H37 UNL 1 0.904 0.301 3.808 1.00 0.00 H HETATM 163 H38 UNL 1 -3.132 1.199 4.447 1.00 0.00 H HETATM 164 H39 UNL 1 -1.980 2.435 3.928 1.00 0.00 H HETATM 165 H40 UNL 1 -2.257 1.943 6.387 1.00 0.00 H HETATM 166 H41 UNL 1 -0.621 2.224 5.799 1.00 0.00 H HETATM 167 H42 UNL 1 -1.430 0.116 7.335 1.00 0.00 H HETATM 168 H43 UNL 1 0.155 0.195 8.535 1.00 0.00 H HETATM 169 H44 UNL 1 3.559 -0.745 8.260 1.00 0.00 H HETATM 170 H45 UNL 1 4.718 -3.440 5.979 1.00 0.00 H HETATM 171 H46 UNL 1 2.346 -0.723 5.423 1.00 0.00 H HETATM 172 H47 UNL 1 4.936 0.150 6.263 1.00 0.00 H HETATM 173 H48 UNL 1 2.111 1.440 5.611 1.00 0.00 H HETATM 174 H49 UNL 1 2.945 2.627 4.804 1.00 0.00 H HETATM 175 H50 UNL 1 3.410 2.811 3.132 1.00 0.00 H HETATM 176 H51 UNL 1 5.859 1.595 2.448 1.00 0.00 H HETATM 177 H52 UNL 1 4.644 2.070 1.257 1.00 0.00 H HETATM 178 H53 UNL 1 5.991 3.247 1.680 1.00 0.00 H HETATM 179 H54 UNL 1 3.843 5.125 3.076 1.00 0.00 H HETATM 180 H55 UNL 1 5.617 5.452 1.781 1.00 0.00 H HETATM 181 H56 UNL 1 5.031 5.973 4.867 1.00 0.00 H HETATM 182 H57 UNL 1 6.877 4.294 4.271 1.00 0.00 H HETATM 183 H58 UNL 1 4.361 4.430 6.740 1.00 0.00 H HETATM 184 H59 UNL 1 2.839 5.794 5.900 1.00 0.00 H HETATM 185 H60 UNL 1 1.421 2.222 7.611 1.00 0.00 H HETATM 186 H61 UNL 1 2.002 3.174 9.024 1.00 0.00 H HETATM 187 H62 UNL 1 1.014 4.057 10.346 1.00 0.00 H HETATM 188 H63 UNL 1 1.164 3.024 13.265 1.00 0.00 H HETATM 189 H64 UNL 1 -0.230 2.862 12.164 1.00 0.00 H HETATM 190 H65 UNL 1 -0.175 5.146 11.968 1.00 0.00 H HETATM 191 H66 UNL 1 2.478 5.503 11.294 1.00 0.00 H HETATM 192 H67 UNL 1 2.524 5.138 13.359 1.00 0.00 H HETATM 193 H68 UNL 1 4.414 5.037 10.321 1.00 0.00 H HETATM 194 H69 UNL 1 4.462 3.208 12.514 1.00 0.00 H HETATM 195 H70 UNL 1 4.487 3.370 8.882 1.00 0.00 H HETATM 196 H71 UNL 1 4.224 1.294 10.825 1.00 0.00 H HETATM 197 H72 UNL 1 -3.140 -2.084 6.444 1.00 0.00 H HETATM 198 H73 UNL 1 -3.279 -0.343 6.726 1.00 0.00 H HETATM 199 H74 UNL 1 -3.674 -1.045 5.080 1.00 0.00 H HETATM 200 H75 UNL 1 -0.003 -2.671 5.634 1.00 0.00 H HETATM 201 H76 UNL 1 -2.433 -1.240 3.641 1.00 0.00 H HETATM 202 H77 UNL 1 -0.745 -2.818 3.528 1.00 0.00 H HETATM 203 H78 UNL 1 0.533 -1.682 3.942 1.00 0.00 H HETATM 204 H79 UNL 1 0.854 -0.965 1.829 1.00 0.00 H HETATM 205 H80 UNL 1 -0.015 -2.404 1.416 1.00 0.00 H HETATM 206 H81 UNL 1 -0.842 0.109 -0.852 1.00 0.00 H HETATM 207 H82 UNL 1 0.657 0.024 0.214 1.00 0.00 H HETATM 208 H83 UNL 1 -0.533 1.309 0.318 1.00 0.00 H HETATM 209 H84 UNL 1 -1.355 -1.601 -1.681 1.00 0.00 H HETATM 210 H85 UNL 1 -0.048 -1.694 -0.529 1.00 0.00 H HETATM 211 H86 UNL 1 -0.983 -3.118 -0.703 1.00 0.00 H HETATM 212 H87 UNL 1 -3.253 -2.534 1.818 1.00 0.00 H HETATM 213 H88 UNL 1 -1.716 -3.428 1.436 1.00 0.00 H HETATM 214 H89 UNL 1 -4.121 -4.137 0.603 1.00 0.00 H HETATM 215 H90 UNL 1 -2.010 -5.059 0.548 1.00 0.00 H HETATM 216 H91 UNL 1 -1.626 -3.679 -6.445 1.00 0.00 H HETATM 217 H92 UNL 1 -0.036 -4.044 -6.244 1.00 0.00 H HETATM 218 H93 UNL 1 1.049 -2.130 -3.681 1.00 0.00 H HETATM 219 H94 UNL 1 1.991 -2.662 -1.603 1.00 0.00 H HETATM 220 H95 UNL 1 2.896 -4.051 -2.235 1.00 0.00 H HETATM 221 H96 UNL 1 1.075 -4.132 -1.972 1.00 0.00 H HETATM 222 H97 UNL 1 3.559 -2.006 -3.763 1.00 0.00 H HETATM 223 H98 UNL 1 5.237 -2.914 -3.741 1.00 0.00 H HETATM 224 H99 UNL 1 6.467 -5.621 -2.332 1.00 0.00 H HETATM 225 HA0 UNL 1 6.713 -6.238 -3.974 1.00 0.00 H HETATM 226 HA1 UNL 1 8.459 -4.855 -3.642 1.00 0.00 H HETATM 227 HA2 UNL 1 7.887 -4.026 -1.743 1.00 0.00 H HETATM 228 HA3 UNL 1 8.181 -3.818 -5.627 1.00 0.00 H HETATM 229 HA4 UNL 1 7.511 -1.933 -3.714 1.00 0.00 H HETATM 230 HA5 UNL 1 5.805 -3.238 -6.388 1.00 0.00 H HETATM 231 HA6 UNL 1 6.635 -5.272 -6.801 1.00 0.00 H HETATM 232 HA7 UNL 1 3.446 -1.988 -6.411 1.00 0.00 H HETATM 233 HA8 UNL 1 3.881 -0.396 -6.698 1.00 0.00 H HETATM 234 HA9 UNL 1 2.250 2.082 -4.714 1.00 0.00 H HETATM 235 HB0 UNL 1 3.641 2.121 -2.818 1.00 0.00 H HETATM 236 HB1 UNL 1 5.030 2.832 -3.679 1.00 0.00 H HETATM 237 HB2 UNL 1 2.378 3.963 -3.511 1.00 0.00 H HETATM 238 HB3 UNL 1 4.488 3.603 -6.169 1.00 0.00 H HETATM 239 HB4 UNL 1 1.635 3.938 -6.101 1.00 0.00 H HETATM 240 HB5 UNL 1 3.999 2.476 -8.039 1.00 0.00 H HETATM 241 HB6 UNL 1 1.966 2.842 -8.894 1.00 0.00 H HETATM 242 HB7 UNL 1 1.428 1.248 -7.028 1.00 0.00 H HETATM 243 HB8 UNL 1 3.737 0.569 -8.582 1.00 0.00 H HETATM 244 HB9 UNL 1 1.852 -3.314 -7.079 1.00 0.00 H HETATM 245 HC0 UNL 1 0.466 -2.055 -8.017 1.00 0.00 H HETATM 246 HC1 UNL 1 -2.027 0.307 -3.910 1.00 0.00 H HETATM 247 HC2 UNL 1 0.093 0.901 -4.147 1.00 0.00 H HETATM 248 HC3 UNL 1 -1.620 3.151 -4.924 1.00 0.00 H HETATM 249 HC4 UNL 1 -0.915 2.931 -2.816 1.00 0.00 H HETATM 250 HC5 UNL 1 -4.016 3.351 -3.945 1.00 0.00 H HETATM 251 HC6 UNL 1 -3.547 1.217 -2.920 1.00 0.00 H CONECT 1 2 126 127 128 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 129 130 CONECT 6 7 124 131 CONECT 7 8 CONECT 8 9 120 132 CONECT 9 10 CONECT 10 11 88 133 CONECT 11 12 16 134 CONECT 12 13 CONECT 13 14 15 15 CONECT 14 135 136 137 CONECT 16 17 18 138 CONECT 17 139 140 141 CONECT 18 19 CONECT 19 20 88 142 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 86 CONECT 24 25 143 144 CONECT 25 26 145 146 CONECT 26 27 28 29 CONECT 27 147 148 149 CONECT 28 150 151 152 CONECT 29 30 153 154 CONECT 30 31 155 CONECT 31 32 32 83 CONECT 32 33 156 CONECT 33 34 157 158 CONECT 34 35 81 159 CONECT 35 36 37 78 CONECT 36 160 161 162 CONECT 37 38 163 164 CONECT 38 39 165 166 CONECT 39 40 74 167 CONECT 40 41 CONECT 41 42 61 168 CONECT 42 43 CONECT 43 44 47 169 CONECT 44 45 45 46 CONECT 46 170 CONECT 47 48 49 171 CONECT 48 172 CONECT 49 50 61 173 CONECT 50 51 CONECT 51 52 59 174 CONECT 52 53 CONECT 53 54 55 175 CONECT 54 176 177 178 CONECT 55 56 57 179 CONECT 56 180 CONECT 57 58 59 181 CONECT 58 182 CONECT 59 60 183 CONECT 60 184 CONECT 61 62 185 CONECT 62 63 CONECT 63 64 72 186 CONECT 64 65 CONECT 65 66 68 187 CONECT 66 67 188 189 CONECT 67 190 CONECT 68 69 70 191 CONECT 69 192 CONECT 70 71 72 193 CONECT 71 194 CONECT 72 73 195 CONECT 73 196 CONECT 74 75 76 78 CONECT 75 197 198 199 CONECT 76 77 77 200 CONECT 78 79 201 CONECT 79 80 202 203 CONECT 80 81 204 205 CONECT 81 82 83 CONECT 82 206 207 208 CONECT 83 84 85 CONECT 84 209 210 211 CONECT 85 86 212 213 CONECT 86 87 214 CONECT 87 215 CONECT 88 89 216 CONECT 89 90 CONECT 90 91 118 217 CONECT 91 92 CONECT 92 93 94 218 CONECT 93 219 220 221 CONECT 94 95 105 222 CONECT 95 96 CONECT 96 97 103 223 CONECT 97 98 CONECT 98 99 224 225 CONECT 99 100 101 226 CONECT 100 227 CONECT 101 102 103 228 CONECT 102 229 CONECT 103 104 230 CONECT 104 231 CONECT 105 106 118 232 CONECT 106 107 CONECT 107 108 116 233 CONECT 108 109 CONECT 109 110 112 234 CONECT 110 111 235 236 CONECT 111 237 CONECT 112 113 114 238 CONECT 113 239 CONECT 114 115 116 240 CONECT 115 241 CONECT 116 117 242 CONECT 117 243 CONECT 118 119 244 CONECT 119 245 CONECT 120 121 122 246 CONECT 121 247 CONECT 122 123 124 248 CONECT 123 249 CONECT 124 125 250 CONECT 125 251 END SMILES for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C81H126O44/c1-27-42(89)47(94)52(99)68(110-27)119-60-56(103)62(66(105)106)121-74(64(60)123-70-54(101)49(96)45(92)36(23-83)115-70)117-41-15-16-77(8)38(78(41,9)26-84)14-17-79(10)39(77)13-12-32-33-20-76(6,7)18-19-81(33,40(88)21-80(32,79)11)75(107)125-73-65(63(59(29(3)112-73)113-31(5)86)122-71-55(102)50(97)46(93)37(116-71)25-108-30(4)85)124-72-57(104)61(120-69-53(100)48(95)44(91)35(22-82)114-69)58(28(2)111-72)118-67-51(98)43(90)34(87)24-109-67/h12,26-29,33-65,67-74,82-83,87-104H,13-25H2,1-11H3,(H,105,106) Structure for HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(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 HMDB0036953 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C81H126O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1803.8407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1802.7621974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-trihydroxy-6-methyloxan-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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 299184-62-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C81H126O44/c1-27-42(89)47(94)52(99)68(110-27)119-60-56(103)62(66(105)106)121-74(64(60)123-70-54(101)49(96)45(92)36(23-83)115-70)117-41-15-16-77(8)38(78(41,9)26-84)14-17-79(10)39(77)13-12-32-33-20-76(6,7)18-19-81(33,40(88)21-80(32,79)11)75(107)125-73-65(63(59(29(3)112-73)113-31(5)86)122-71-55(102)50(97)46(93)37(116-71)25-108-30(4)85)124-72-57(104)61(120-69-53(100)48(95)44(91)35(22-82)114-69)58(28(2)111-72)118-67-51(98)43(90)34(87)24-109-67/h12,26-29,33-65,67-74,82-83,87-104H,13-25H2,1-11H3,(H,105,106) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VKCJVAKTFKLQPX-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 Collision Cross Sections
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 | FDB015923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131752110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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