Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036959)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 22:11:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036959 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[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-[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-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309292D 111122 0 0 0 0 999 V2000 -4.6589 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2068 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 6.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 5.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 5.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9160 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 3.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 -1.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -4.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -1.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 7.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4884 6.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4884 0.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -3.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4884 1.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 5.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4884 5.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 -1.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -0.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 4.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 5.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 0.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -2.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 4.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 1.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 1.7650 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 25 1 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 28 4 1 0 0 0 0 29 11 2 0 0 0 0 30 19 1 0 0 0 0 30 29 1 0 0 0 0 31 23 1 0 0 0 0 32 21 1 0 0 0 0 33 22 1 0 0 0 0 34 13 1 0 0 0 0 35 12 1 0 0 0 0 36 20 1 0 0 0 0 37 14 1 0 0 0 0 38 25 1 0 0 0 0 39 31 1 0 0 0 0 40 32 1 0 0 0 0 41 33 1 0 0 0 0 42 38 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 46 39 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 52 26 1 0 0 0 0 52 45 1 0 0 0 0 53 27 1 0 0 0 0 54 51 1 0 0 0 0 55 51 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 58 56 1 0 0 0 0 59 55 1 0 0 0 0 60 46 1 0 0 0 0 61 47 1 0 0 0 0 62 50 1 0 0 0 0 63 48 1 0 0 0 0 64 49 1 0 0 0 0 65 58 1 0 0 0 0 66 57 1 0 0 0 0 68 5 1 0 0 0 0 68 6 1 0 0 0 0 68 17 1 0 0 0 0 68 19 1 0 0 0 0 69 7 1 0 0 0 0 69 15 1 0 0 0 0 69 34 1 0 0 0 0 69 35 1 0 0 0 0 70 8 1 0 0 0 0 70 24 1 0 0 0 0 70 34 1 0 0 0 0 70 37 1 0 0 0 0 71 9 1 0 0 0 0 71 16 1 0 0 0 0 71 35 1 0 0 0 0 72 10 1 0 0 0 0 72 20 1 0 0 0 0 72 29 1 0 0 0 0 72 71 1 0 0 0 0 73 18 1 0 0 0 0 73 30 1 0 0 0 0 73 36 1 0 0 0 0 73 67 1 0 0 0 0 74 21 1 0 0 0 0 75 22 1 0 0 0 0 76 24 2 0 0 0 0 77 28 2 0 0 0 0 78 31 1 0 0 0 0 79 36 1 0 0 0 0 80 38 1 0 0 0 0 81 39 1 0 0 0 0 82 40 1 0 0 0 0 83 41 1 0 0 0 0 84 42 1 0 0 0 0 85 43 1 0 0 0 0 86 44 1 0 0 0 0 87 45 1 0 0 0 0 88 46 1 0 0 0 0 89 47 1 0 0 0 0 90 48 1 0 0 0 0 91 49 1 0 0 0 0 92 50 1 0 0 0 0 93 51 1 0 0 0 0 94 59 2 0 0 0 0 95 59 1 0 0 0 0 96 67 2 0 0 0 0 97 23 1 0 0 0 0 97 60 1 0 0 0 0 98 25 1 0 0 0 0 98 61 1 0 0 0 0 99 26 1 0 0 0 0 99 62 1 0 0 0 0 100 27 1 0 0 0 0 100 65 1 0 0 0 0 101 28 1 0 0 0 0 101 53 1 0 0 0 0 102 32 1 0 0 0 0 102 63 1 0 0 0 0 103 33 1 0 0 0 0 103 64 1 0 0 0 0 104 37 1 0 0 0 0 104 66 1 0 0 0 0 105 52 1 0 0 0 0 105 60 1 0 0 0 0 106 54 1 0 0 0 0 106 61 1 0 0 0 0 107 55 1 0 0 0 0 107 66 1 0 0 0 0 108 56 1 0 0 0 0 108 63 1 0 0 0 0 109 57 1 0 0 0 0 109 64 1 0 0 0 0 110 58 1 0 0 0 0 110 62 1 0 0 0 0 111 65 1 0 0 0 0 111 67 1 0 0 0 0 M END 3D MOL for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036959 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos... 225236 0 0 0 0 0 0 0 0999 V2000 -10.2889 -5.1118 3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9313 -4.5397 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8969 -5.1511 3.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7344 -3.3224 2.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4411 -2.7053 2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2975 -1.5295 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5394 -1.4395 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 -0.3032 3.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2986 -0.2625 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 -0.7234 2.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 0.0481 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 1.2022 1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.4700 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -1.1784 3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -2.5078 3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -3.3777 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -4.0222 2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -4.5063 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -2.6206 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -1.4138 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -0.8975 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -1.7763 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.2753 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.0399 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.2977 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -0.1898 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -0.4880 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -0.2422 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 1.0622 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 1.3980 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 1.5322 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 2.8986 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 3.2918 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 4.6836 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3651 5.3808 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 5.3174 2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6989 2.3040 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6932 3.0287 2.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 1.4053 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2469 2.1225 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5501 1.8427 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1354 2.8917 1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4114 2.5202 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3102 2.1227 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9775 1.3637 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3858 1.4578 1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6945 1.3724 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7454 0.0518 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3315 1.9324 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4931 3.2913 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2571 0.7265 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6429 0.4514 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 -0.9285 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9571 -1.3068 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0833 -2.5513 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5756 -2.8970 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -4.1401 -2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6138 -2.6017 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 -2.5341 -4.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -1.5190 -3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 -0.3650 -4.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8065 -1.2180 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9296 -2.2712 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 2.1324 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 3.4437 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 2.2939 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 1.6097 -2.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 1.7694 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 2.6780 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 2.3540 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.9976 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.2397 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.5175 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 0.6013 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 1.3774 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 0.6995 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 1.5938 3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0357 -1.0538 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2953 -0.4873 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5038 0.4920 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3392 0.0923 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1092 1.0503 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 0.7651 -3.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3779 2.4167 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2400 3.1018 -2.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9133 4.4277 -2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9682 5.2514 -2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4463 6.5121 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2280 7.1631 -3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3994 7.3416 -4.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3123 6.3028 -4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4851 6.6283 -5.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6402 4.8144 -4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6835 4.5362 -4.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2284 2.2131 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7105 3.4352 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2301 1.6181 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 2.5544 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 -2.5006 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -3.1520 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 -4.0861 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6951 -5.3865 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0721 -5.5379 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3721 -7.0131 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7939 -7.7403 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6610 -4.8008 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6146 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8.9842 6.0323 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1621 1.7284 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6559 2.9006 3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 0.5957 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8158 0.9623 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1329 3.3578 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 1.3316 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2836 1.7152 3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4188 3.0278 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7427 0.3647 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8167 0.6032 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4574 1.9704 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5633 0.1198 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7852 1.4751 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8422 3.8736 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9975 -0.2838 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2336 -1.5285 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5829 -3.3534 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9671 -2.8326 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0907 -2.1382 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 -4.4830 -2.9949 H 0 0 0 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0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 33 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 39 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 29 64 1 0 64 65 1 0 64 66 1 0 66 67 2 0 64 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 9 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 84 95 1 0 95 96 1 0 95 97 1 0 97 98 1 0 78 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 103106 1 0 106107 1 0 106108 1 0 108109 1 0 108110 1 0 110111 1 0 99 5 1 0 110101 1 0 20 13 1 0 73 21 1 0 97 80 1 0 76 13 1 0 93 86 1 0 71 24 1 0 68 25 1 0 51 31 1 0 62 53 1 0 49 41 1 0 1112 1 0 1113 1 0 1114 1 0 5115 1 0 6116 1 0 7117 1 0 7118 1 0 7119 1 0 9120 1 0 14121 1 0 14122 1 0 15123 1 0 15124 1 0 17125 1 0 17126 1 0 17127 1 0 18128 1 0 18129 1 0 18130 1 0 19131 1 0 19132 1 0 20133 1 0 22134 1 0 23135 1 0 23136 1 0 24137 1 0 26138 1 0 26139 1 0 26140 1 0 27141 1 0 27142 1 0 28143 1 0 28144 1 0 29145 1 0 31146 1 0 33147 1 0 36148 1 0 37149 1 0 38150 1 0 39151 1 0 41152 1 0 43153 1 0 44154 1 0 44155 1 0 44156 1 0 45157 1 0 46158 1 0 47159 1 0 48160 1 0 49161 1 0 50162 1 0 51163 1 0 53164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 58169 1 0 59170 1 0 60171 1 0 61172 1 0 62173 1 0 63174 1 0 65175 1 0 65176 1 0 65177 1 0 66178 1 0 68179 1 0 69180 1 0 69181 1 0 70182 1 0 70183 1 0 72184 1 0 72185 1 0 72186 1 0 74187 1 0 74188 1 0 74189 1 0 75190 1 0 75191 1 0 76192 1 0 77193 1 0 78194 1 0 80195 1 0 82196 1 0 83197 1 0 83198 1 0 83199 1 0 84200 1 0 86201 1 0 88202 1 0 88203 1 0 89204 1 0 90205 1 0 91206 1 0 92207 1 0 93208 1 0 94209 1 0 95210 1 0 96211 1 0 97212 1 0 98213 1 0 99214 1 0 101215 1 0 103216 1 0 104217 1 0 104218 1 0 105219 1 0 106220 1 0 107221 1 0 108222 1 0 109223 1 0 110224 1 0 111225 1 0 M END 3D SDF for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309292D 111122 0 0 0 0 999 V2000 -4.6589 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2068 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 6.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 5.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.9400 0.0000 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 0.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -2.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 4.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 1.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 1.7650 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 25 1 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 28 4 1 0 0 0 0 29 11 2 0 0 0 0 30 19 1 0 0 0 0 30 29 1 0 0 0 0 31 23 1 0 0 0 0 32 21 1 0 0 0 0 33 22 1 0 0 0 0 34 13 1 0 0 0 0 35 12 1 0 0 0 0 36 20 1 0 0 0 0 37 14 1 0 0 0 0 38 25 1 0 0 0 0 39 31 1 0 0 0 0 40 32 1 0 0 0 0 41 33 1 0 0 0 0 42 38 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 46 39 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 52 26 1 0 0 0 0 52 45 1 0 0 0 0 53 27 1 0 0 0 0 54 51 1 0 0 0 0 55 51 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 58 56 1 0 0 0 0 59 55 1 0 0 0 0 60 46 1 0 0 0 0 61 47 1 0 0 0 0 62 50 1 0 0 0 0 63 48 1 0 0 0 0 64 49 1 0 0 0 0 65 58 1 0 0 0 0 66 57 1 0 0 0 0 68 5 1 0 0 0 0 68 6 1 0 0 0 0 68 17 1 0 0 0 0 68 19 1 0 0 0 0 69 7 1 0 0 0 0 69 15 1 0 0 0 0 69 34 1 0 0 0 0 69 35 1 0 0 0 0 70 8 1 0 0 0 0 70 24 1 0 0 0 0 70 34 1 0 0 0 0 70 37 1 0 0 0 0 71 9 1 0 0 0 0 71 16 1 0 0 0 0 71 35 1 0 0 0 0 72 10 1 0 0 0 0 72 20 1 0 0 0 0 72 29 1 0 0 0 0 72 71 1 0 0 0 0 73 18 1 0 0 0 0 73 30 1 0 0 0 0 73 36 1 0 0 0 0 73 67 1 0 0 0 0 74 21 1 0 0 0 0 75 22 1 0 0 0 0 76 24 2 0 0 0 0 77 28 2 0 0 0 0 78 31 1 0 0 0 0 79 36 1 0 0 0 0 80 38 1 0 0 0 0 81 39 1 0 0 0 0 82 40 1 0 0 0 0 83 41 1 0 0 0 0 84 42 1 0 0 0 0 85 43 1 0 0 0 0 86 44 1 0 0 0 0 87 45 1 0 0 0 0 88 46 1 0 0 0 0 89 47 1 0 0 0 0 90 48 1 0 0 0 0 91 49 1 0 0 0 0 92 50 1 0 0 0 0 93 51 1 0 0 0 0 94 59 2 0 0 0 0 95 59 1 0 0 0 0 96 67 2 0 0 0 0 97 23 1 0 0 0 0 97 60 1 0 0 0 0 98 25 1 0 0 0 0 98 61 1 0 0 0 0 99 26 1 0 0 0 0 99 62 1 0 0 0 0 100 27 1 0 0 0 0 100 65 1 0 0 0 0 101 28 1 0 0 0 0 101 53 1 0 0 0 0 102 32 1 0 0 0 0 102 63 1 0 0 0 0 103 33 1 0 0 0 0 103 64 1 0 0 0 0 104 37 1 0 0 0 0 104 66 1 0 0 0 0 105 52 1 0 0 0 0 105 60 1 0 0 0 0 106 54 1 0 0 0 0 106 61 1 0 0 0 0 107 55 1 0 0 0 0 107 66 1 0 0 0 0 108 56 1 0 0 0 0 108 63 1 0 0 0 0 109 57 1 0 0 0 0 109 64 1 0 0 0 0 110 58 1 0 0 0 0 110 62 1 0 0 0 0 111 65 1 0 0 0 0 111 67 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036959 > <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(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95) > <INCHI_KEY> BDQOUIBLWSGNMU-UHFFFAOYSA-N > <FORMULA> C73H114O38 > <MOLECULAR_WEIGHT> 1599.6635 > <EXACT_MASS> 1598.698809284 > <JCHEM_ACCEPTOR_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 162.37201010103155 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 19 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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> 0.20 > <JCHEM_LOGP> -3.963518464000001 > <ALOGPS_LOGS> -2.56 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.65969932270314 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.319888317926958 > <JCHEM_PKA_STRONGEST_BASIC> -3.7391452276049515 > <JCHEM_POLAR_SURFACE_AREA> 591.1000000000004 > <JCHEM_REFRACTIVITY> 361.2680999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.36e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036959 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos... 225236 0 0 0 0 0 0 0 0999 V2000 -10.2889 -5.1118 3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9313 -4.5397 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8969 -5.1511 3.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7344 -3.3224 2.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4411 -2.7053 2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2975 -1.5295 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5394 -1.4395 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 -0.3032 3.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2986 -0.2625 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 -0.7234 2.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 0.0481 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 1.2022 1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.4700 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -1.1784 3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -2.5078 3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -3.3777 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -4.0222 2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -4.5063 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -2.6206 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -1.4138 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -0.8975 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -1.7763 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.2753 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.0399 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.2977 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -0.1898 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -0.4880 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -0.2422 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 1.0622 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 1.3980 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 1.5322 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 2.8986 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 3.2918 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 4.6836 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3651 5.3808 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 5.3174 2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6989 2.3040 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6932 3.0287 2.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 1.4053 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2469 2.1225 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5501 1.8427 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1354 2.8917 1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4114 2.5202 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3102 2.1227 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9775 1.3637 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3858 1.4578 1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6945 1.3724 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7454 0.0518 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3315 1.9324 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4931 3.2913 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2571 0.7265 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6429 0.4514 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 -0.9285 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9571 -1.3068 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0833 -2.5513 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5756 -2.8970 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -4.1401 -2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6138 -2.6017 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 -2.5341 -4.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -1.5190 -3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 -0.3650 -4.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8065 -1.2180 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9296 -2.2712 -2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 2.1324 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 3.4437 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 2.2939 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 1.6097 -2.7084 O 0 0 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6.5121 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2280 7.1631 -3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3994 7.3416 -4.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3123 6.3028 -4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4851 6.6283 -5.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6402 4.8144 -4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6835 4.5362 -4.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2284 2.2131 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7105 3.4352 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2301 1.6181 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 2.5544 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 -2.5006 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -3.1520 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 -4.0861 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6951 -5.3865 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0721 -5.5379 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3721 -7.0131 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7939 -7.7403 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6610 -4.8008 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6146 -5.6431 -1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -4.3875 -2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3367 -5.4290 -3.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4409 -3.7297 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5190 -2.3300 -1.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4177 -5.4489 4.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5043 -5.9229 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0188 -4.2590 3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7685 -3.4830 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -1.6721 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5248 -2.2564 5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4975 -0.4932 5.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4713 -1.4066 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 0.7819 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -1.3100 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -0.5771 4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -3.0887 4.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -2.5076 3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -4.1998 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -3.3991 3.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -5.0330 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -4.6538 0.9529 H 0 0 0 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3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6559 2.9006 3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 0.5957 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8158 0.9623 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1329 3.3578 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 1.3316 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2836 1.7152 3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4188 3.0278 3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7427 0.3647 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8167 0.6032 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4574 1.9704 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5633 0.1198 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7852 1.4751 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8422 3.8736 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9975 -0.2838 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2336 -1.5285 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5829 -3.3534 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9671 -2.8326 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0907 -2.1382 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 -4.4830 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1309 -3.5827 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8930 -1.5836 -4.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9087 -1.8165 -4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.4141 -4.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 -0.3161 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 -3.1052 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 4.2227 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 3.8820 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 3.3255 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 3.0259 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 2.0672 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 2.7859 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 3.7225 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 2.2847 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 3.1254 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 1.0472 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 0.6267 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 2.2972 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.5613 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -0.3302 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.5381 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 2.2470 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 1.8766 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 0.1896 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 2.3240 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.7756 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5915 0.8722 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0389 0.9613 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5309 1.2999 -4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9694 1.1230 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9544 -0.3072 -3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5376 3.0569 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 4.6476 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4290 6.4704 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0997 7.1153 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7007 8.1378 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1562 7.3619 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2506 6.4276 -3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1479 7.5476 -5.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7172 4.2566 -4.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4061 4.0769 -4.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0043 1.4702 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0545 3.9027 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8287 1.1364 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8589 2.8646 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -2.9350 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 -4.0867 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5041 -5.1102 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8931 -7.3776 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 -7.2089 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5445 -8.6476 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2646 -3.9226 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3256 -5.7565 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1917 -3.6146 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1470 -6.0105 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -4.0279 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8845 -1.9840 -2.6618 H 0 0 0 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 33 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 39 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 29 64 1 0 64 65 1 0 64 66 1 0 66 67 2 0 64 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 9 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 84 95 1 0 95 96 1 0 95 97 1 0 97 98 1 0 78 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 103106 1 0 106107 1 0 106108 1 0 108109 1 0 108110 1 0 110111 1 0 99 5 1 0 110101 1 0 20 13 1 0 73 21 1 0 97 80 1 0 76 13 1 0 93 86 1 0 71 24 1 0 68 25 1 0 51 31 1 0 62 53 1 0 49 41 1 0 1112 1 0 1113 1 0 1114 1 0 5115 1 0 6116 1 0 7117 1 0 7118 1 0 7119 1 0 9120 1 0 14121 1 0 14122 1 0 15123 1 0 15124 1 0 17125 1 0 17126 1 0 17127 1 0 18128 1 0 18129 1 0 18130 1 0 19131 1 0 19132 1 0 20133 1 0 22134 1 0 23135 1 0 23136 1 0 24137 1 0 26138 1 0 26139 1 0 26140 1 0 27141 1 0 27142 1 0 28143 1 0 28144 1 0 29145 1 0 31146 1 0 33147 1 0 36148 1 0 37149 1 0 38150 1 0 39151 1 0 41152 1 0 43153 1 0 44154 1 0 44155 1 0 44156 1 0 45157 1 0 46158 1 0 47159 1 0 48160 1 0 49161 1 0 50162 1 0 51163 1 0 53164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 58169 1 0 59170 1 0 60171 1 0 61172 1 0 62173 1 0 63174 1 0 65175 1 0 65176 1 0 65177 1 0 66178 1 0 68179 1 0 69180 1 0 69181 1 0 70182 1 0 70183 1 0 72184 1 0 72185 1 0 72186 1 0 74187 1 0 74188 1 0 74189 1 0 75190 1 0 75191 1 0 76192 1 0 77193 1 0 78194 1 0 80195 1 0 82196 1 0 83197 1 0 83198 1 0 83199 1 0 84200 1 0 86201 1 0 88202 1 0 88203 1 0 89204 1 0 90205 1 0 91206 1 0 92207 1 0 93208 1 0 94209 1 0 95210 1 0 96211 1 0 97212 1 0 98213 1 0 99214 1 0 101215 1 0 103216 1 0 104217 1 0 104218 1 0 105219 1 0 106220 1 0 107221 1 0 108222 1 0 109223 1 0 110224 1 0 111225 1 0 M END PDB for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[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 -8.697 3.295 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.919 5.605 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.310 -1.325 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.311 -2.095 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.985 7.554 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.965 7.554 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.306 2.525 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.963 -2.505 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.992 2.516 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.307 0.217 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.974 4.065 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.640 3.295 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.640 -1.325 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.639 0.985 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.973 1.755 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.974 -0.555 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.309 5.605 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.309 4.065 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.641 5.605 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.641 0.985 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.644 -1.325 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.029 -7.485 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.311 11.765 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.983 -2.505 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.697 1.755 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.311 5.605 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.310 0.215 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.977 -1.325 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.308 3.295 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.641 4.065 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.644 12.535 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.644 0.215 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.029 -5.945 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.307 -0.555 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.640 1.755 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.975 1.755 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.639 -0.555 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.030 0.985 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.978 11.765 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.978 0.985 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.363 -5.175 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.030 -0.555 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 21.978 2.525 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.363 -3.635 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.977 7.915 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.978 10.225 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.697 -1.325 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.644 3.295 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.029 -2.865 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.643 7.145 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.696 0.985 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.311 7.145 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.643 0.985 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.695 -0.555 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.362 1.755 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 16.643 2.525 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.362 -1.325 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.310 3.295 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.362 3.295 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.644 9.455 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.363 -0.555 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 16.643 5.605 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 19.311 2.525 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.696 -3.635 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.976 2.525 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.028 -0.555 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.309 2.525 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 9.975 6.375 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.307 0.985 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.973 -1.325 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.974 0.985 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 7.307 1.757 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.975 3.295 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 21.978 -2.095 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -4.696 -8.255 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.510 -3.952 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 16.643 -2.095 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 20.644 14.075 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.601 0.348 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -11.364 1.755 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 23.312 12.535 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 23.312 0.215 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.697 -5.945 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -11.364 -1.325 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 23.312 3.295 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -8.917 -3.305 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.977 9.455 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 23.312 9.455 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -9.602 -2.571 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 20.644 4.835 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -6.934 -1.619 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 15.310 7.915 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -6.029 1.755 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -4.696 4.065 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -2.028 4.065 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 11.309 0.985 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 19.311 10.225 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -7.363 0.985 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 17.977 4.835 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 13.976 0.985 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.977 0.215 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 19.311 0.985 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -4.696 -5.175 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -0.695 -1.325 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 20.644 7.915 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -6.029 -1.325 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -2.028 0.985 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 17.977 3.295 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -3.362 -2.865 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 15.310 4.835 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 12.642 3.295 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 26 CONECT 3 27 CONECT 4 28 CONECT 5 68 CONECT 6 68 CONECT 7 69 CONECT 8 70 CONECT 9 71 CONECT 10 72 CONECT 11 12 29 CONECT 12 11 35 CONECT 13 16 34 CONECT 14 15 37 CONECT 15 14 69 CONECT 16 13 71 CONECT 17 18 68 CONECT 18 17 73 CONECT 19 30 68 CONECT 20 36 72 CONECT 21 32 74 CONECT 22 33 75 CONECT 23 31 97 CONECT 24 70 76 CONECT 25 1 38 98 CONECT 26 2 52 99 CONECT 27 3 53 100 CONECT 28 4 77 101 CONECT 29 11 30 72 CONECT 30 19 29 73 CONECT 31 23 39 78 CONECT 32 21 40 102 CONECT 33 22 41 103 CONECT 34 13 69 70 CONECT 35 12 69 71 CONECT 36 20 73 79 CONECT 37 14 70 104 CONECT 38 25 42 80 CONECT 39 31 46 81 CONECT 40 32 43 82 CONECT 41 33 44 83 CONECT 42 38 47 84 CONECT 43 40 48 85 CONECT 44 41 49 86 CONECT 45 50 52 87 CONECT 46 39 60 88 CONECT 47 42 61 89 CONECT 48 43 63 90 CONECT 49 44 64 91 CONECT 50 45 62 92 CONECT 51 54 55 93 CONECT 52 26 45 105 CONECT 53 27 56 101 CONECT 54 51 57 106 CONECT 55 51 59 107 CONECT 56 53 58 108 CONECT 57 54 66 109 CONECT 58 56 65 110 CONECT 59 55 94 95 CONECT 60 46 97 105 CONECT 61 47 98 106 CONECT 62 50 99 110 CONECT 63 48 102 108 CONECT 64 49 103 109 CONECT 65 58 100 111 CONECT 66 57 104 107 CONECT 67 73 96 111 CONECT 68 5 6 17 19 CONECT 69 7 15 34 35 CONECT 70 8 24 34 37 CONECT 71 9 16 35 72 CONECT 72 10 20 29 71 CONECT 73 18 30 36 67 CONECT 74 21 CONECT 75 22 CONECT 76 24 CONECT 77 28 CONECT 78 31 CONECT 79 36 CONECT 80 38 CONECT 81 39 CONECT 82 40 CONECT 83 41 CONECT 84 42 CONECT 85 43 CONECT 86 44 CONECT 87 45 CONECT 88 46 CONECT 89 47 CONECT 90 48 CONECT 91 49 CONECT 92 50 CONECT 93 51 CONECT 94 59 CONECT 95 59 CONECT 96 67 CONECT 97 23 60 CONECT 98 25 61 CONECT 99 26 62 CONECT 100 27 65 CONECT 101 28 53 CONECT 102 32 63 CONECT 103 33 64 CONECT 104 37 66 CONECT 105 52 60 CONECT 106 54 61 CONECT 107 55 66 CONECT 108 56 63 CONECT 109 57 64 CONECT 110 58 62 CONECT 111 65 67 MASTER 0 0 0 0 0 0 0 0 111 0 244 0 END 3D PDB for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036959 HETATM 1 C1 UNL 1 -10.289 -5.112 3.574 1.00 0.00 C HETATM 2 C2 UNL 1 -8.931 -4.540 3.452 1.00 0.00 C HETATM 3 O1 UNL 1 -7.897 -5.151 3.875 1.00 0.00 O HETATM 4 O2 UNL 1 -8.734 -3.322 2.878 1.00 0.00 O HETATM 5 C3 UNL 1 -7.441 -2.705 2.725 1.00 0.00 C HETATM 6 C4 UNL 1 -7.298 -1.529 3.626 1.00 0.00 C HETATM 7 C5 UNL 1 -8.539 -1.439 4.569 1.00 0.00 C HETATM 8 O3 UNL 1 -7.099 -0.303 3.108 1.00 0.00 O HETATM 9 C6 UNL 1 -6.299 -0.262 2.015 1.00 0.00 C HETATM 10 O4 UNL 1 -5.012 -0.723 2.259 1.00 0.00 O HETATM 11 C7 UNL 1 -3.855 0.048 2.046 1.00 0.00 C HETATM 12 O5 UNL 1 -4.134 1.202 1.601 1.00 0.00 O HETATM 13 C8 UNL 1 -2.549 -0.470 2.327 1.00 0.00 C HETATM 14 C9 UNL 1 -2.730 -1.178 3.713 1.00 0.00 C HETATM 15 C10 UNL 1 -3.366 -2.508 3.465 1.00 0.00 C HETATM 16 C11 UNL 1 -2.836 -3.378 2.406 1.00 0.00 C HETATM 17 C12 UNL 1 -1.524 -4.022 2.887 1.00 0.00 C HETATM 18 C13 UNL 1 -3.757 -4.506 2.075 1.00 0.00 C HETATM 19 C14 UNL 1 -2.533 -2.621 1.105 1.00 0.00 C HETATM 20 C15 UNL 1 -1.798 -1.414 1.522 1.00 0.00 C HETATM 21 C16 UNL 1 -0.728 -0.898 0.624 1.00 0.00 C HETATM 22 C17 UNL 1 0.166 -1.776 0.198 1.00 0.00 C HETATM 23 C18 UNL 1 1.285 -1.275 -0.710 1.00 0.00 C HETATM 24 C19 UNL 1 1.729 -0.040 0.079 1.00 0.00 C HETATM 25 C20 UNL 1 3.149 0.298 0.094 1.00 0.00 C HETATM 26 C21 UNL 1 3.708 -0.190 1.468 1.00 0.00 C HETATM 27 C22 UNL 1 4.002 -0.488 -0.881 1.00 0.00 C HETATM 28 C23 UNL 1 5.472 -0.242 -0.804 1.00 0.00 C HETATM 29 C24 UNL 1 5.839 1.062 -0.200 1.00 0.00 C HETATM 30 O6 UNL 1 7.119 1.398 -0.638 1.00 0.00 O HETATM 31 C25 UNL 1 8.016 1.532 0.397 1.00 0.00 C HETATM 32 O7 UNL 1 8.416 2.899 0.376 1.00 0.00 O HETATM 33 C26 UNL 1 8.735 3.292 1.683 1.00 0.00 C HETATM 34 C27 UNL 1 9.241 4.684 1.652 1.00 0.00 C HETATM 35 O8 UNL 1 9.365 5.381 0.629 1.00 0.00 O HETATM 36 O9 UNL 1 9.627 5.317 2.861 1.00 0.00 O HETATM 37 C28 UNL 1 9.699 2.304 2.296 1.00 0.00 C HETATM 38 O10 UNL 1 10.693 3.029 2.932 1.00 0.00 O HETATM 39 C29 UNL 1 10.294 1.405 1.201 1.00 0.00 C HETATM 40 O11 UNL 1 11.247 2.122 0.585 1.00 0.00 O HETATM 41 C30 UNL 1 12.550 1.843 0.682 1.00 0.00 C HETATM 42 O12 UNL 1 13.135 2.892 1.457 1.00 0.00 O HETATM 43 C31 UNL 1 14.411 2.520 1.847 1.00 0.00 C HETATM 44 C32 UNL 1 14.310 2.123 3.311 1.00 0.00 C HETATM 45 C33 UNL 1 14.977 1.364 1.094 1.00 0.00 C HETATM 46 O13 UNL 1 16.386 1.458 1.214 1.00 0.00 O HETATM 47 C34 UNL 1 14.694 1.372 -0.382 1.00 0.00 C HETATM 48 O14 UNL 1 14.745 0.052 -0.879 1.00 0.00 O HETATM 49 C35 UNL 1 13.332 1.932 -0.616 1.00 0.00 C HETATM 50 O15 UNL 1 13.493 3.291 -0.984 1.00 0.00 O HETATM 51 C36 UNL 1 9.257 0.726 0.364 1.00 0.00 C HETATM 52 O16 UNL 1 9.643 0.451 -0.921 1.00 0.00 O HETATM 53 C37 UNL 1 9.613 -0.929 -1.209 1.00 0.00 C HETATM 54 O17 UNL 1 10.957 -1.307 -1.356 1.00 0.00 O HETATM 55 C38 UNL 1 11.083 -2.551 -1.945 1.00 0.00 C HETATM 56 C39 UNL 1 12.576 -2.897 -1.943 1.00 0.00 C HETATM 57 O18 UNL 1 12.769 -4.140 -2.529 1.00 0.00 O HETATM 58 C40 UNL 1 10.614 -2.602 -3.366 1.00 0.00 C HETATM 59 O19 UNL 1 11.683 -2.534 -4.273 1.00 0.00 O HETATM 60 C41 UNL 1 9.631 -1.519 -3.657 1.00 0.00 C HETATM 61 O20 UNL 1 10.259 -0.365 -4.134 1.00 0.00 O HETATM 62 C42 UNL 1 8.807 -1.218 -2.425 1.00 0.00 C HETATM 63 O21 UNL 1 7.930 -2.271 -2.173 1.00 0.00 O HETATM 64 C43 UNL 1 4.803 2.132 -0.463 1.00 0.00 C HETATM 65 C44 UNL 1 5.301 3.444 0.099 1.00 0.00 C HETATM 66 C45 UNL 1 4.713 2.294 -1.935 1.00 0.00 C HETATM 67 O22 UNL 1 5.367 1.610 -2.708 1.00 0.00 O HETATM 68 C46 UNL 1 3.456 1.769 0.088 1.00 0.00 C HETATM 69 C47 UNL 1 2.417 2.678 -0.439 1.00 0.00 C HETATM 70 C48 UNL 1 1.102 2.354 0.293 1.00 0.00 C HETATM 71 C49 UNL 1 0.693 0.998 -0.280 1.00 0.00 C HETATM 72 C50 UNL 1 0.678 1.240 -1.795 1.00 0.00 C HETATM 73 C51 UNL 1 -0.650 0.518 0.205 1.00 0.00 C HETATM 74 C52 UNL 1 -1.640 0.601 -0.981 1.00 0.00 C HETATM 75 C53 UNL 1 -1.265 1.377 1.291 1.00 0.00 C HETATM 76 C54 UNL 1 -1.539 0.699 2.587 1.00 0.00 C HETATM 77 O23 UNL 1 -2.112 1.594 3.465 1.00 0.00 O HETATM 78 C55 UNL 1 -7.036 -1.054 0.903 1.00 0.00 C HETATM 79 O24 UNL 1 -8.295 -0.487 0.823 1.00 0.00 O HETATM 80 C56 UNL 1 -8.504 0.492 -0.087 1.00 0.00 C HETATM 81 O25 UNL 1 -9.339 0.092 -1.180 1.00 0.00 O HETATM 82 C57 UNL 1 -9.109 1.050 -2.200 1.00 0.00 C HETATM 83 C58 UNL 1 -9.924 0.765 -3.421 1.00 0.00 C HETATM 84 C59 UNL 1 -9.378 2.417 -1.688 1.00 0.00 C HETATM 85 O26 UNL 1 -10.240 3.102 -2.528 1.00 0.00 O HETATM 86 C60 UNL 1 -9.913 4.428 -2.661 1.00 0.00 C HETATM 87 O27 UNL 1 -10.968 5.251 -2.180 1.00 0.00 O HETATM 88 C61 UNL 1 -10.446 6.512 -2.019 1.00 0.00 C HETATM 89 C62 UNL 1 -10.228 7.163 -3.373 1.00 0.00 C HETATM 90 O28 UNL 1 -11.399 7.342 -4.078 1.00 0.00 O HETATM 91 C63 UNL 1 -9.312 6.303 -4.186 1.00 0.00 C HETATM 92 O29 UNL 1 -9.485 6.628 -5.552 1.00 0.00 O HETATM 93 C64 UNL 1 -9.640 4.814 -4.064 1.00 0.00 C HETATM 94 O30 UNL 1 -10.683 4.536 -4.914 1.00 0.00 O HETATM 95 C65 UNL 1 -10.228 2.213 -0.384 1.00 0.00 C HETATM 96 O31 UNL 1 -10.710 3.435 0.012 1.00 0.00 O HETATM 97 C66 UNL 1 -9.230 1.618 0.599 1.00 0.00 C HETATM 98 O32 UNL 1 -8.424 2.554 1.201 1.00 0.00 O HETATM 99 C67 UNL 1 -7.078 -2.501 1.273 1.00 0.00 C HETATM 100 O33 UNL 1 -7.938 -3.152 0.392 1.00 0.00 O HETATM 101 C68 UNL 1 -7.285 -4.086 -0.413 1.00 0.00 C HETATM 102 O34 UNL 1 -7.695 -5.387 -0.112 1.00 0.00 O HETATM 103 C69 UNL 1 -9.072 -5.538 -0.218 1.00 0.00 C HETATM 104 C70 UNL 1 -9.372 -7.013 -0.176 1.00 0.00 C HETATM 105 O35 UNL 1 -8.794 -7.740 -1.200 1.00 0.00 O HETATM 106 C71 UNL 1 -9.661 -4.801 -1.366 1.00 0.00 C HETATM 107 O36 UNL 1 -10.615 -5.643 -1.980 1.00 0.00 O HETATM 108 C72 UNL 1 -8.672 -4.387 -2.406 1.00 0.00 C HETATM 109 O37 UNL 1 -8.337 -5.429 -3.297 1.00 0.00 O HETATM 110 C73 UNL 1 -7.441 -3.730 -1.851 1.00 0.00 C HETATM 111 O38 UNL 1 -7.519 -2.330 -1.960 1.00 0.00 O HETATM 112 H1 UNL 1 -10.418 -5.449 4.637 1.00 0.00 H HETATM 113 H2 UNL 1 -10.504 -5.923 2.864 1.00 0.00 H HETATM 114 H3 UNL 1 -11.019 -4.259 3.460 1.00 0.00 H HETATM 115 H4 UNL 1 -6.769 -3.483 3.141 1.00 0.00 H HETATM 116 H5 UNL 1 -6.462 -1.672 4.396 1.00 0.00 H HETATM 117 H6 UNL 1 -8.525 -2.256 5.311 1.00 0.00 H HETATM 118 H7 UNL 1 -8.497 -0.493 5.145 1.00 0.00 H HETATM 119 H8 UNL 1 -9.471 -1.407 3.973 1.00 0.00 H HETATM 120 H9 UNL 1 -6.194 0.782 1.603 1.00 0.00 H HETATM 121 H10 UNL 1 -1.727 -1.310 4.169 1.00 0.00 H HETATM 122 H11 UNL 1 -3.413 -0.577 4.323 1.00 0.00 H HETATM 123 H12 UNL 1 -3.153 -3.089 4.453 1.00 0.00 H HETATM 124 H13 UNL 1 -4.479 -2.508 3.476 1.00 0.00 H HETATM 125 H14 UNL 1 -0.837 -4.200 2.056 1.00 0.00 H HETATM 126 H15 UNL 1 -1.128 -3.399 3.707 1.00 0.00 H HETATM 127 H16 UNL 1 -1.748 -5.033 3.322 1.00 0.00 H HETATM 128 H17 UNL 1 -3.844 -4.654 0.953 1.00 0.00 H HETATM 129 H18 UNL 1 -4.768 -4.379 2.490 1.00 0.00 H HETATM 130 H19 UNL 1 -3.357 -5.484 2.444 1.00 0.00 H HETATM 131 H20 UNL 1 -3.386 -2.508 0.447 1.00 0.00 H HETATM 132 H21 UNL 1 -1.810 -3.313 0.574 1.00 0.00 H HETATM 133 H22 UNL 1 -1.077 -1.909 2.361 1.00 0.00 H HETATM 134 H23 UNL 1 0.182 -2.813 0.426 1.00 0.00 H HETATM 135 H24 UNL 1 2.058 -2.024 -0.803 1.00 0.00 H HETATM 136 H25 UNL 1 0.800 -1.043 -1.649 1.00 0.00 H HETATM 137 H26 UNL 1 1.424 -0.269 1.170 1.00 0.00 H HETATM 138 H27 UNL 1 3.949 0.654 2.125 1.00 0.00 H HETATM 139 H28 UNL 1 4.441 -0.977 1.364 1.00 0.00 H HETATM 140 H29 UNL 1 2.819 -0.679 1.970 1.00 0.00 H HETATM 141 H30 UNL 1 3.904 -1.607 -0.674 1.00 0.00 H HETATM 142 H31 UNL 1 3.689 -0.397 -1.936 1.00 0.00 H HETATM 143 H32 UNL 1 5.978 -0.422 -1.791 1.00 0.00 H HETATM 144 H33 UNL 1 5.930 -1.035 -0.133 1.00 0.00 H HETATM 145 H34 UNL 1 5.902 0.963 0.902 1.00 0.00 H HETATM 146 H35 UNL 1 7.530 1.326 1.391 1.00 0.00 H HETATM 147 H36 UNL 1 7.795 3.296 2.245 1.00 0.00 H HETATM 148 H37 UNL 1 8.984 6.032 3.189 1.00 0.00 H HETATM 149 H38 UNL 1 9.162 1.728 3.071 1.00 0.00 H HETATM 150 H39 UNL 1 10.656 2.901 3.911 1.00 0.00 H HETATM 151 H40 UNL 1 10.812 0.596 1.744 1.00 0.00 H HETATM 152 H41 UNL 1 12.816 0.962 1.303 1.00 0.00 H HETATM 153 H42 UNL 1 15.133 3.358 1.817 1.00 0.00 H HETATM 154 H43 UNL 1 15.055 1.332 3.579 1.00 0.00 H HETATM 155 H44 UNL 1 13.284 1.715 3.490 1.00 0.00 H HETATM 156 H45 UNL 1 14.419 3.028 3.925 1.00 0.00 H HETATM 157 H46 UNL 1 14.743 0.365 1.559 1.00 0.00 H HETATM 158 H47 UNL 1 16.817 0.603 0.946 1.00 0.00 H HETATM 159 H48 UNL 1 15.457 1.970 -0.945 1.00 0.00 H HETATM 160 H49 UNL 1 14.563 0.120 -1.864 1.00 0.00 H HETATM 161 H50 UNL 1 12.785 1.475 -1.462 1.00 0.00 H HETATM 162 H51 UNL 1 12.842 3.874 -0.560 1.00 0.00 H HETATM 163 H52 UNL 1 8.997 -0.284 0.821 1.00 0.00 H HETATM 164 H53 UNL 1 9.234 -1.528 -0.365 1.00 0.00 H HETATM 165 H54 UNL 1 10.583 -3.353 -1.374 1.00 0.00 H HETATM 166 H55 UNL 1 12.967 -2.833 -0.912 1.00 0.00 H HETATM 167 H56 UNL 1 13.091 -2.138 -2.563 1.00 0.00 H HETATM 168 H57 UNL 1 11.958 -4.483 -2.995 1.00 0.00 H HETATM 169 H58 UNL 1 10.131 -3.583 -3.543 1.00 0.00 H HETATM 170 H59 UNL 1 11.893 -1.584 -4.461 1.00 0.00 H HETATM 171 H60 UNL 1 8.909 -1.816 -4.443 1.00 0.00 H HETATM 172 H61 UNL 1 9.641 0.414 -4.115 1.00 0.00 H HETATM 173 H62 UNL 1 8.174 -0.316 -2.631 1.00 0.00 H HETATM 174 H63 UNL 1 8.138 -3.105 -2.622 1.00 0.00 H HETATM 175 H64 UNL 1 4.509 4.223 0.087 1.00 0.00 H HETATM 176 H65 UNL 1 6.101 3.882 -0.571 1.00 0.00 H HETATM 177 H66 UNL 1 5.765 3.325 1.088 1.00 0.00 H HETATM 178 H67 UNL 1 4.065 3.026 -2.424 1.00 0.00 H HETATM 179 H68 UNL 1 3.534 2.067 1.186 1.00 0.00 H HETATM 180 H69 UNL 1 2.307 2.786 -1.506 1.00 0.00 H HETATM 181 H70 UNL 1 2.639 3.722 -0.061 1.00 0.00 H HETATM 182 H71 UNL 1 1.389 2.285 1.346 1.00 0.00 H HETATM 183 H72 UNL 1 0.408 3.125 -0.005 1.00 0.00 H HETATM 184 H73 UNL 1 1.676 1.047 -2.239 1.00 0.00 H HETATM 185 H74 UNL 1 -0.023 0.627 -2.345 1.00 0.00 H HETATM 186 H75 UNL 1 0.427 2.297 -2.005 1.00 0.00 H HETATM 187 H76 UNL 1 -2.650 0.561 -0.517 1.00 0.00 H HETATM 188 H77 UNL 1 -1.586 -0.330 -1.582 1.00 0.00 H HETATM 189 H78 UNL 1 -1.592 1.538 -1.513 1.00 0.00 H HETATM 190 H79 UNL 1 -0.595 2.247 1.542 1.00 0.00 H HETATM 191 H80 UNL 1 -2.183 1.877 0.937 1.00 0.00 H HETATM 192 H81 UNL 1 -0.642 0.190 2.997 1.00 0.00 H HETATM 193 H82 UNL 1 -2.535 2.324 2.967 1.00 0.00 H HETATM 194 H83 UNL 1 -6.464 -0.776 0.025 1.00 0.00 H HETATM 195 H84 UNL 1 -7.591 0.872 -0.581 1.00 0.00 H HETATM 196 H85 UNL 1 -8.039 0.961 -2.467 1.00 0.00 H HETATM 197 H86 UNL 1 -9.531 1.300 -4.330 1.00 0.00 H HETATM 198 H87 UNL 1 -10.969 1.123 -3.311 1.00 0.00 H HETATM 199 H88 UNL 1 -9.954 -0.307 -3.700 1.00 0.00 H HETATM 200 H89 UNL 1 -8.538 3.057 -1.432 1.00 0.00 H HETATM 201 H90 UNL 1 -9.000 4.648 -2.034 1.00 0.00 H HETATM 202 H91 UNL 1 -9.429 6.470 -1.540 1.00 0.00 H HETATM 203 H92 UNL 1 -11.100 7.115 -1.361 1.00 0.00 H HETATM 204 H93 UNL 1 -9.701 8.138 -3.175 1.00 0.00 H HETATM 205 H94 UNL 1 -12.156 7.362 -3.458 1.00 0.00 H HETATM 206 H95 UNL 1 -8.251 6.428 -3.870 1.00 0.00 H HETATM 207 H96 UNL 1 -9.148 7.548 -5.748 1.00 0.00 H HETATM 208 H97 UNL 1 -8.717 4.257 -4.383 1.00 0.00 H HETATM 209 H98 UNL 1 -11.406 4.077 -4.454 1.00 0.00 H HETATM 210 H99 UNL 1 -11.004 1.470 -0.619 1.00 0.00 H HETATM 211 HA0 UNL 1 -10.054 3.903 0.602 1.00 0.00 H HETATM 212 HA1 UNL 1 -9.829 1.136 1.446 1.00 0.00 H HETATM 213 HA2 UNL 1 -8.859 2.865 2.040 1.00 0.00 H HETATM 214 HA3 UNL 1 -6.074 -2.935 1.081 1.00 0.00 H HETATM 215 HA4 UNL 1 -6.179 -4.087 -0.176 1.00 0.00 H HETATM 216 HA5 UNL 1 -9.504 -5.110 0.710 1.00 0.00 H HETATM 217 HA6 UNL 1 -8.893 -7.378 0.785 1.00 0.00 H HETATM 218 HA7 UNL 1 -10.454 -7.209 -0.020 1.00 0.00 H HETATM 219 HA8 UNL 1 -8.545 -8.648 -0.916 1.00 0.00 H HETATM 220 HA9 UNL 1 -10.265 -3.923 -1.014 1.00 0.00 H HETATM 221 HB0 UNL 1 -11.326 -5.757 -1.291 1.00 0.00 H HETATM 222 HB1 UNL 1 -9.192 -3.615 -3.046 1.00 0.00 H HETATM 223 HB2 UNL 1 -9.147 -6.010 -3.326 1.00 0.00 H HETATM 224 HB3 UNL 1 -6.521 -4.028 -2.408 1.00 0.00 H HETATM 225 HB4 UNL 1 -6.885 -1.984 -2.662 1.00 0.00 H CONECT 1 2 112 113 114 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 99 115 CONECT 6 7 8 116 CONECT 7 117 118 119 CONECT 8 9 CONECT 9 10 78 120 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 76 CONECT 14 15 121 122 CONECT 15 16 123 124 CONECT 16 17 18 19 CONECT 17 125 126 127 CONECT 18 128 129 130 CONECT 19 20 131 132 CONECT 20 21 133 CONECT 21 22 22 73 CONECT 22 23 134 CONECT 23 24 135 136 CONECT 24 25 71 137 CONECT 25 26 27 68 CONECT 26 138 139 140 CONECT 27 28 141 142 CONECT 28 29 143 144 CONECT 29 30 64 145 CONECT 30 31 CONECT 31 32 51 146 CONECT 32 33 CONECT 33 34 37 147 CONECT 34 35 35 36 CONECT 36 148 CONECT 37 38 39 149 CONECT 38 150 CONECT 39 40 51 151 CONECT 40 41 CONECT 41 42 49 152 CONECT 42 43 CONECT 43 44 45 153 CONECT 44 154 155 156 CONECT 45 46 47 157 CONECT 46 158 CONECT 47 48 49 159 CONECT 48 160 CONECT 49 50 161 CONECT 50 162 CONECT 51 52 163 CONECT 52 53 CONECT 53 54 62 164 CONECT 54 55 CONECT 55 56 58 165 CONECT 56 57 166 167 CONECT 57 168 CONECT 58 59 60 169 CONECT 59 170 CONECT 60 61 62 171 CONECT 61 172 CONECT 62 63 173 CONECT 63 174 CONECT 64 65 66 68 CONECT 65 175 176 177 CONECT 66 67 67 178 CONECT 68 69 179 CONECT 69 70 180 181 CONECT 70 71 182 183 CONECT 71 72 73 CONECT 72 184 185 186 CONECT 73 74 75 CONECT 74 187 188 189 CONECT 75 76 190 191 CONECT 76 77 192 CONECT 77 193 CONECT 78 79 99 194 CONECT 79 80 CONECT 80 81 97 195 CONECT 81 82 CONECT 82 83 84 196 CONECT 83 197 198 199 CONECT 84 85 95 200 CONECT 85 86 CONECT 86 87 93 201 CONECT 87 88 CONECT 88 89 202 203 CONECT 89 90 91 204 CONECT 90 205 CONECT 91 92 93 206 CONECT 92 207 CONECT 93 94 208 CONECT 94 209 CONECT 95 96 97 210 CONECT 96 211 CONECT 97 98 212 CONECT 98 213 CONECT 99 100 214 CONECT 100 101 CONECT 101 102 110 215 CONECT 102 103 CONECT 103 104 106 216 CONECT 104 105 217 218 CONECT 105 219 CONECT 106 107 108 220 CONECT 107 221 CONECT 108 109 110 222 CONECT 109 223 CONECT 110 111 224 CONECT 111 225 END SMILES for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[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(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95) Structure for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)3D Structure for HMDB0036959 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C73H114O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1599.6635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1598.698809284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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 | 299184-57-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDQOUIBLWSGNMU-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 | FDB015929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131752115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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