Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036950)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 22:09:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 121133 0 0 0 0 999 V2000 10.1184 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -4.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 3.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 3.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 3.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -5.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 6.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 6.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 4.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 -1.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 3.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 1.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 4.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -3.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 3.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 2.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 1.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 17 16 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 10 2 0 0 0 0 30 18 1 0 0 0 0 30 29 1 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 0 0 0 0 35 22 1 0 0 0 0 36 12 1 0 0 0 0 37 11 1 0 0 0 0 38 19 1 0 0 0 0 39 13 1 0 0 0 0 40 31 1 0 0 0 0 41 32 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 55 26 1 0 0 0 0 56 27 1 0 0 0 0 57 53 1 0 0 0 0 58 54 1 0 0 0 0 58 55 1 0 0 0 0 59 53 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 62 60 1 0 0 0 0 63 59 1 0 0 0 0 64 48 1 0 0 0 0 65 49 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 54 1 0 0 0 0 70 62 1 0 0 0 0 71 61 1 0 0 0 0 73 4 1 0 0 0 0 73 5 1 0 0 0 0 73 16 1 0 0 0 0 73 18 1 0 0 0 0 74 6 1 0 0 0 0 74 14 1 0 0 0 0 74 36 1 0 0 0 0 74 37 1 0 0 0 0 75 7 1 0 0 0 0 75 25 1 0 0 0 0 75 36 1 0 0 0 0 75 39 1 0 0 0 0 76 8 1 0 0 0 0 76 15 1 0 0 0 0 76 37 1 0 0 0 0 77 9 1 0 0 0 0 77 19 1 0 0 0 0 77 29 1 0 0 0 0 77 76 1 0 0 0 0 78 17 1 0 0 0 0 78 30 1 0 0 0 0 78 38 1 0 0 0 0 78 72 1 0 0 0 0 79 20 1 0 0 0 0 80 21 1 0 0 0 0 81 22 1 0 0 0 0 82 25 2 0 0 0 0 83 28 2 0 0 0 0 84 31 1 0 0 0 0 85 32 1 0 0 0 0 86 38 1 0 0 0 0 87 40 1 0 0 0 0 88 41 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 63 2 0 0 0 0 103 63 1 0 0 0 0 104 72 2 0 0 0 0 105 23 1 0 0 0 0 105 64 1 0 0 0 0 106 24 1 0 0 0 0 106 65 1 0 0 0 0 107 26 1 0 0 0 0 107 69 1 0 0 0 0 108 27 1 0 0 0 0 108 70 1 0 0 0 0 109 28 1 0 0 0 0 109 56 1 0 0 0 0 110 33 1 0 0 0 0 110 66 1 0 0 0 0 111 34 1 0 0 0 0 111 67 1 0 0 0 0 112 35 1 0 0 0 0 112 68 1 0 0 0 0 113 39 1 0 0 0 0 113 71 1 0 0 0 0 114 55 1 0 0 0 0 114 64 1 0 0 0 0 115 57 1 0 0 0 0 115 65 1 0 0 0 0 116 58 1 0 0 0 0 116 66 1 0 0 0 0 117 59 1 0 0 0 0 117 71 1 0 0 0 0 118 60 1 0 0 0 0 118 67 1 0 0 0 0 119 61 1 0 0 0 0 119 68 1 0 0 0 0 120 62 1 0 0 0 0 120 69 1 0 0 0 0 121 70 1 0 0 0 0 121 72 1 0 0 0 0 M END 3D MOL for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036950 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl... 243255 0 0 0 0 0 0 0 0999 V2000 9.6587 2.5839 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0820 1.2371 -3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8733 0.3048 -4.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 1.0157 -3.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -0.3075 -4.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.2188 -5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 -1.5539 -5.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 0.7607 -5.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 0.5413 -4.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 1.8530 -3.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 2.3752 -4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.5503 -5.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 3.6959 -4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 4.6167 -5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 5.5797 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 5.1068 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 4.3612 -2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 6.4016 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 4.3363 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 4.3210 -3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 3.9701 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 3.8652 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 3.5213 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 4.3165 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 4.1448 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 5.4334 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 3.0374 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.7141 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 1.7725 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 0.7602 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -0.3769 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -1.3590 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -1.8204 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.7298 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -2.0963 -3.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.2226 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6106 -1.0793 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 -1.9153 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5564 -0.9696 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4158 0.0779 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -0.2460 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4783 0.1125 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7816 -0.3277 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2394 -0.8418 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6346 -0.9737 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7986 0.0492 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9277 -0.5581 2.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3885 0.4979 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6475 0.3699 2.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7039 -0.9071 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -2.2644 1.5253 O 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 2.5703 0.2393 5.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -2.7063 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 -3.8797 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -4.7171 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -4.4967 5.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -3.0352 4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -2.1448 6.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -5.9909 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -5.8853 6.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -3.3388 4.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -4.4937 5.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -5.2537 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -4.0991 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -2.3385 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -1.1104 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -1.9587 -3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -2.6336 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 -3.7064 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -4.4348 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -4.3886 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -6.3487 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1234 -4.5222 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8576 -5.1945 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -1.9410 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1300 -1.8986 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0702 -0.6025 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3775 -2.5513 -2.0486 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 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 39 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 29 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 63 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 9 77 1 0 77 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 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 83 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 98101 1 0 101102 1 0 101103 1 0 103104 1 0 103105 1 0 105106 1 0 94107 1 0 107108 1 0 77109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 113116 1 0 116117 1 0 116118 1 0 118119 1 0 118120 1 0 120121 1 0 109 5 1 0 120111 1 0 20 13 1 0 72 21 1 0 107 79 1 0 75 13 1 0 92 85 1 0 105 96 1 0 70 24 1 0 67 25 1 0 50 31 1 0 61 52 1 0 48 41 1 0 1122 1 0 1123 1 0 1124 1 0 5125 1 0 6126 1 0 7127 1 0 7128 1 0 7129 1 0 9130 1 0 14131 1 0 14132 1 0 15133 1 0 15134 1 0 17135 1 0 17136 1 0 17137 1 0 18138 1 0 18139 1 0 18140 1 0 19141 1 0 19142 1 0 20143 1 0 22144 1 0 23145 1 0 23146 1 0 24147 1 0 26148 1 0 26149 1 0 26150 1 0 27151 1 0 27152 1 0 28153 1 0 28154 1 0 29155 1 0 31156 1 0 33157 1 0 36158 1 0 37159 1 0 38160 1 0 39161 1 0 41162 1 0 43163 1 0 43164 1 0 44165 1 0 45166 1 0 46167 1 0 47168 1 0 48169 1 0 49170 1 0 50171 1 0 52172 1 0 54173 1 0 55174 1 0 55175 1 0 56176 1 0 57177 1 0 58178 1 0 59179 1 0 60180 1 0 61181 1 0 62182 1 0 64183 1 0 64184 1 0 64185 1 0 65186 1 0 67187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 71192 1 0 71193 1 0 71194 1 0 73195 1 0 73196 1 0 73197 1 0 74198 1 0 74199 1 0 75200 1 0 76201 1 0 77202 1 0 79203 1 0 81204 1 0 82205 1 0 82206 1 0 82207 1 0 83208 1 0 85209 1 0 87210 1 0 87211 1 0 88212 1 0 89213 1 0 90214 1 0 91215 1 0 92216 1 0 93217 1 0 94218 1 0 96219 1 0 98220 1 0 99221 1 0 99222 1 0 100223 1 0 101224 1 0 102225 1 0 103226 1 0 104227 1 0 105228 1 0 106229 1 0 107230 1 0 108231 1 0 109232 1 0 111233 1 0 113234 1 0 114235 1 0 114236 1 0 115237 1 0 116238 1 0 117239 1 0 118240 1 0 119241 1 0 120242 1 0 121243 1 0 M END 3D SDF for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 05061309262D 121133 0 0 0 0 999 V2000 10.1184 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -4.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 3.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 3.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 3.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7445 -1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -5.0065 0.0000 O 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 4.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -3.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 3.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 2.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 1.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 17 16 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 10 2 0 0 0 0 30 18 1 0 0 0 0 30 29 1 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 0 0 0 0 35 22 1 0 0 0 0 36 12 1 0 0 0 0 37 11 1 0 0 0 0 38 19 1 0 0 0 0 39 13 1 0 0 0 0 40 31 1 0 0 0 0 41 32 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 55 26 1 0 0 0 0 56 27 1 0 0 0 0 57 53 1 0 0 0 0 58 54 1 0 0 0 0 58 55 1 0 0 0 0 59 53 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 62 60 1 0 0 0 0 63 59 1 0 0 0 0 64 48 1 0 0 0 0 65 49 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 54 1 0 0 0 0 70 62 1 0 0 0 0 71 61 1 0 0 0 0 73 4 1 0 0 0 0 73 5 1 0 0 0 0 73 16 1 0 0 0 0 73 18 1 0 0 0 0 74 6 1 0 0 0 0 74 14 1 0 0 0 0 74 36 1 0 0 0 0 74 37 1 0 0 0 0 75 7 1 0 0 0 0 75 25 1 0 0 0 0 75 36 1 0 0 0 0 75 39 1 0 0 0 0 76 8 1 0 0 0 0 76 15 1 0 0 0 0 76 37 1 0 0 0 0 77 9 1 0 0 0 0 77 19 1 0 0 0 0 77 29 1 0 0 0 0 77 76 1 0 0 0 0 78 17 1 0 0 0 0 78 30 1 0 0 0 0 78 38 1 0 0 0 0 78 72 1 0 0 0 0 79 20 1 0 0 0 0 80 21 1 0 0 0 0 81 22 1 0 0 0 0 82 25 2 0 0 0 0 83 28 2 0 0 0 0 84 31 1 0 0 0 0 85 32 1 0 0 0 0 86 38 1 0 0 0 0 87 40 1 0 0 0 0 88 41 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 63 2 0 0 0 0 103 63 1 0 0 0 0 104 72 2 0 0 0 0 105 23 1 0 0 0 0 105 64 1 0 0 0 0 106 24 1 0 0 0 0 106 65 1 0 0 0 0 107 26 1 0 0 0 0 107 69 1 0 0 0 0 108 27 1 0 0 0 0 108 70 1 0 0 0 0 109 28 1 0 0 0 0 109 56 1 0 0 0 0 110 33 1 0 0 0 0 110 66 1 0 0 0 0 111 34 1 0 0 0 0 111 67 1 0 0 0 0 112 35 1 0 0 0 0 112 68 1 0 0 0 0 113 39 1 0 0 0 0 113 71 1 0 0 0 0 114 55 1 0 0 0 0 114 64 1 0 0 0 0 115 57 1 0 0 0 0 115 65 1 0 0 0 0 116 58 1 0 0 0 0 116 66 1 0 0 0 0 117 59 1 0 0 0 0 117 71 1 0 0 0 0 118 60 1 0 0 0 0 118 67 1 0 0 0 0 119 61 1 0 0 0 0 119 68 1 0 0 0 0 120 62 1 0 0 0 0 120 69 1 0 0 0 0 121 70 1 0 0 0 0 121 72 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036950 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C78H122O43/c1-26-55(114-64-48(95)40(87)31(84)23-105-64)58(116-66-50(97)45(92)42(89)33(20-79)110-66)54(101)69(107-26)120-62-60(118-67-51(98)46(93)43(90)34(21-80)111-67)56(109-28(3)83)27(2)108-70(62)121-72(104)78-17-16-73(4,5)18-30(78)29-10-11-37-74(6)14-13-39(75(7,25-82)36(74)12-15-76(37,8)77(29,9)19-38(78)86)113-71-61(119-68-52(99)47(94)44(91)35(22-81)112-68)57(53(100)59(117-71)63(102)103)115-65-49(96)41(88)32(85)24-106-65/h10,25-27,30-62,64-71,79-81,84-101H,11-24H2,1-9H3,(H,102,103) > <INCHI_KEY> FJIPBFYLXJVQNV-UHFFFAOYSA-N > <FORMULA> C78H122O43 > <MOLECULAR_WEIGHT> 1747.7775 > <EXACT_MASS> 1746.73598265 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 174.49661083218086 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[5-(acetyloxy)-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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.10 > <JCHEM_LOGP> -6.150929134333334 > <ALOGPS_LOGS> -2.15 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.59290725066422 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.281826181357189 > <JCHEM_PKA_STRONGEST_BASIC> -3.947061848387688 > <JCHEM_POLAR_SURFACE_AREA> 670.2500000000005 > <JCHEM_REFRACTIVITY> 389.2625999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[5-(acetyloxy)-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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036950 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl... 243255 0 0 0 0 0 0 0 0999 V2000 9.6587 2.5839 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0820 1.2371 -3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8733 0.3048 -4.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 1.0157 -3.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -0.3075 -4.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.2188 -5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 -1.5539 -5.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 0.7607 -5.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 0.5413 -4.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 1.8530 -3.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 2.3752 -4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.5503 -5.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 3.6959 -4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 4.6167 -5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 5.5797 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 5.1068 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 4.3612 -2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 6.4016 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 4.3363 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 4.3210 -3.0497 C 0 0 0 0 0 0 0 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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 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 39 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 29 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 63 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 9 77 1 0 77 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 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 83 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 98101 1 0 101102 1 0 101103 1 0 103104 1 0 103105 1 0 105106 1 0 94107 1 0 107108 1 0 77109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 113116 1 0 116117 1 0 116118 1 0 118119 1 0 118120 1 0 120121 1 0 109 5 1 0 120111 1 0 20 13 1 0 72 21 1 0 107 79 1 0 75 13 1 0 92 85 1 0 105 96 1 0 70 24 1 0 67 25 1 0 50 31 1 0 61 52 1 0 48 41 1 0 1122 1 0 1123 1 0 1124 1 0 5125 1 0 6126 1 0 7127 1 0 7128 1 0 7129 1 0 9130 1 0 14131 1 0 14132 1 0 15133 1 0 15134 1 0 17135 1 0 17136 1 0 17137 1 0 18138 1 0 18139 1 0 18140 1 0 19141 1 0 19142 1 0 20143 1 0 22144 1 0 23145 1 0 23146 1 0 24147 1 0 26148 1 0 26149 1 0 26150 1 0 27151 1 0 27152 1 0 28153 1 0 28154 1 0 29155 1 0 31156 1 0 33157 1 0 36158 1 0 37159 1 0 38160 1 0 39161 1 0 41162 1 0 43163 1 0 43164 1 0 44165 1 0 45166 1 0 46167 1 0 47168 1 0 48169 1 0 49170 1 0 50171 1 0 52172 1 0 54173 1 0 55174 1 0 55175 1 0 56176 1 0 57177 1 0 58178 1 0 59179 1 0 60180 1 0 61181 1 0 62182 1 0 64183 1 0 64184 1 0 64185 1 0 65186 1 0 67187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 71192 1 0 71193 1 0 71194 1 0 73195 1 0 73196 1 0 73197 1 0 74198 1 0 74199 1 0 75200 1 0 76201 1 0 77202 1 0 79203 1 0 81204 1 0 82205 1 0 82206 1 0 82207 1 0 83208 1 0 85209 1 0 87210 1 0 87211 1 0 88212 1 0 89213 1 0 90214 1 0 91215 1 0 92216 1 0 93217 1 0 94218 1 0 96219 1 0 98220 1 0 99221 1 0 99222 1 0 100223 1 0 101224 1 0 102225 1 0 103226 1 0 104227 1 0 105228 1 0 106229 1 0 107230 1 0 108231 1 0 109232 1 0 111233 1 0 113234 1 0 114235 1 0 114236 1 0 115237 1 0 116238 1 0 117239 1 0 118240 1 0 119241 1 0 120242 1 0 121243 1 0 M END PDB for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 18.888 4.616 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.388 -2.415 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.389 -3.185 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.063 6.464 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.043 6.464 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.385 1.435 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.041 -3.595 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.066 1.422 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.386 -0.875 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.052 2.975 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.719 2.205 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.719 -2.415 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.282 -0.105 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.051 0.665 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.052 -1.645 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.387 4.515 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.387 2.975 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.720 4.515 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.720 -0.105 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.721 8.365 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.723 -2.415 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.951 -8.575 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.389 10.675 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.618 0.665 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.939 -3.595 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 17.389 4.515 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.388 -0.875 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.055 -2.415 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.386 2.205 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.720 2.975 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.723 11.445 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.952 -0.105 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.054 9.135 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.723 -0.875 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.951 -7.035 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.385 -1.645 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.719 0.665 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.053 0.665 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.282 -1.645 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.056 10.675 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -11.952 -1.645 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.054 10.675 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.056 -0.105 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.285 -6.265 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.388 11.445 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.056 1.435 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.285 -4.725 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.056 9.135 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.618 -2.415 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.722 10.675 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.723 2.205 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.951 -3.955 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.617 -0.105 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.722 6.055 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.389 6.055 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.722 -0.105 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.617 -1.645 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 16.055 6.825 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.283 0.665 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.722 1.435 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.284 -2.415 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.388 2.205 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.283 2.205 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 18.723 8.365 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.284 -1.645 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.722 9.135 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 17.389 1.435 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.617 -4.725 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.722 4.515 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.054 1.435 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.950 -1.645 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.387 1.435 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.053 5.285 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 1.385 -0.105 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.051 -2.415 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.052 -0.105 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.386 0.665 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.053 2.205 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 10.721 6.825 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 20.056 -3.185 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -6.617 -9.345 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -0.412 -5.042 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.722 -3.185 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 18.723 12.985 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -13.286 0.665 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 8.679 -0.742 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 21.390 11.445 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -13.286 -2.415 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 10.721 11.445 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.390 -0.875 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -10.618 -7.035 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 13.388 12.985 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 21.390 2.205 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -10.508 -3.955 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 21.390 8.365 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -11.579 -3.331 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 16.055 11.445 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 18.723 3.745 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -8.856 -2.710 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -7.951 0.665 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 13.388 6.825 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.617 2.975 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -3.950 2.975 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 9.387 -0.105 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 17.389 9.135 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -9.285 -0.105 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 16.055 3.745 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 12.054 -0.105 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 16.055 -0.875 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 13.388 8.365 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 17.389 -0.105 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -6.617 -6.265 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -2.616 -2.415 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 18.723 6.825 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -7.951 -2.415 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 16.055 8.365 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -3.950 -0.105 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 16.055 2.205 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -5.283 -3.955 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 13.388 3.745 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 10.721 2.205 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 27 CONECT 3 28 CONECT 4 73 CONECT 5 73 CONECT 6 74 CONECT 7 75 CONECT 8 76 CONECT 9 77 CONECT 10 11 29 CONECT 11 10 37 CONECT 12 15 36 CONECT 13 14 39 CONECT 14 13 74 CONECT 15 12 76 CONECT 16 17 73 CONECT 17 16 78 CONECT 18 30 73 CONECT 19 38 77 CONECT 20 33 79 CONECT 21 34 80 CONECT 22 35 81 CONECT 23 31 105 CONECT 24 32 106 CONECT 25 75 82 CONECT 26 1 55 107 CONECT 27 2 56 108 CONECT 28 3 83 109 CONECT 29 10 30 77 CONECT 30 18 29 78 CONECT 31 23 40 84 CONECT 32 24 41 85 CONECT 33 20 42 110 CONECT 34 21 43 111 CONECT 35 22 44 112 CONECT 36 12 74 75 CONECT 37 11 74 76 CONECT 38 19 78 86 CONECT 39 13 75 113 CONECT 40 31 48 87 CONECT 41 32 49 88 CONECT 42 33 45 89 CONECT 43 34 46 90 CONECT 44 35 47 91 CONECT 45 42 50 92 CONECT 46 43 51 93 CONECT 47 44 52 94 CONECT 48 40 64 95 CONECT 49 41 65 96 CONECT 50 45 66 97 CONECT 51 46 67 98 CONECT 52 47 68 99 CONECT 53 57 59 100 CONECT 54 58 69 101 CONECT 55 26 58 114 CONECT 56 27 60 109 CONECT 57 53 61 115 CONECT 58 54 55 116 CONECT 59 53 63 117 CONECT 60 56 62 118 CONECT 61 57 71 119 CONECT 62 60 70 120 CONECT 63 59 102 103 CONECT 64 48 105 114 CONECT 65 49 106 115 CONECT 66 50 110 116 CONECT 67 51 111 118 CONECT 68 52 112 119 CONECT 69 54 107 120 CONECT 70 62 108 121 CONECT 71 61 113 117 CONECT 72 78 104 121 CONECT 73 4 5 16 18 CONECT 74 6 14 36 37 CONECT 75 7 25 36 39 CONECT 76 8 15 37 77 CONECT 77 9 19 29 76 CONECT 78 17 30 38 72 CONECT 79 20 CONECT 80 21 CONECT 81 22 CONECT 82 25 CONECT 83 28 CONECT 84 31 CONECT 85 32 CONECT 86 38 CONECT 87 40 CONECT 88 41 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 63 CONECT 103 63 CONECT 104 72 CONECT 105 23 64 CONECT 106 24 65 CONECT 107 26 69 CONECT 108 27 70 CONECT 109 28 56 CONECT 110 33 66 CONECT 111 34 67 CONECT 112 35 68 CONECT 113 39 71 CONECT 114 55 64 CONECT 115 57 65 CONECT 116 58 66 CONECT 117 59 71 CONECT 118 60 67 CONECT 119 61 68 CONECT 120 62 69 CONECT 121 70 72 MASTER 0 0 0 0 0 0 0 0 121 0 266 0 END 3D PDB for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036950 HETATM 1 C1 UNL 1 9.659 2.584 -3.628 1.00 0.00 C HETATM 2 C2 UNL 1 9.082 1.237 -3.856 1.00 0.00 C HETATM 3 O1 UNL 1 9.873 0.305 -4.143 1.00 0.00 O HETATM 4 O2 UNL 1 7.692 1.016 -3.755 1.00 0.00 O HETATM 5 C3 UNL 1 7.271 -0.307 -4.004 1.00 0.00 C HETATM 6 C4 UNL 1 6.463 -0.219 -5.322 1.00 0.00 C HETATM 7 C5 UNL 1 5.942 -1.554 -5.746 1.00 0.00 C HETATM 8 O3 UNL 1 5.535 0.761 -5.187 1.00 0.00 O HETATM 9 C6 UNL 1 4.554 0.541 -4.193 1.00 0.00 C HETATM 10 O4 UNL 1 4.082 1.853 -3.900 1.00 0.00 O HETATM 11 C7 UNL 1 2.948 2.375 -4.515 1.00 0.00 C HETATM 12 O5 UNL 1 2.404 1.550 -5.321 1.00 0.00 O HETATM 13 C8 UNL 1 2.347 3.696 -4.366 1.00 0.00 C HETATM 14 C9 UNL 1 3.367 4.617 -5.128 1.00 0.00 C HETATM 15 C10 UNL 1 4.060 5.580 -4.250 1.00 0.00 C HETATM 16 C11 UNL 1 4.544 5.107 -2.927 1.00 0.00 C HETATM 17 C12 UNL 1 5.848 4.361 -2.995 1.00 0.00 C HETATM 18 C13 UNL 1 4.882 6.402 -2.137 1.00 0.00 C HETATM 19 C14 UNL 1 3.450 4.336 -2.210 1.00 0.00 C HETATM 20 C15 UNL 1 2.214 4.321 -3.050 1.00 0.00 C HETATM 21 C16 UNL 1 0.982 3.970 -2.286 1.00 0.00 C HETATM 22 C17 UNL 1 0.963 3.865 -0.963 1.00 0.00 C HETATM 23 C18 UNL 1 -0.268 3.521 -0.196 1.00 0.00 C HETATM 24 C19 UNL 1 -1.420 4.317 -0.772 1.00 0.00 C HETATM 25 C20 UNL 1 -2.547 4.145 0.175 1.00 0.00 C HETATM 26 C21 UNL 1 -2.525 5.433 1.044 1.00 0.00 C HETATM 27 C22 UNL 1 -2.317 3.037 1.174 1.00 0.00 C HETATM 28 C23 UNL 1 -2.889 1.714 0.748 1.00 0.00 C HETATM 29 C24 UNL 1 -4.423 1.773 0.864 1.00 0.00 C HETATM 30 O6 UNL 1 -5.062 0.760 0.256 1.00 0.00 O HETATM 31 C25 UNL 1 -5.320 -0.377 0.901 1.00 0.00 C HETATM 32 O7 UNL 1 -4.652 -1.359 0.164 1.00 0.00 O HETATM 33 C26 UNL 1 -5.347 -1.820 -0.909 1.00 0.00 C HETATM 34 C27 UNL 1 -4.464 -1.730 -2.123 1.00 0.00 C HETATM 35 O8 UNL 1 -4.834 -2.096 -3.266 1.00 0.00 O HETATM 36 O9 UNL 1 -3.187 -1.223 -1.995 1.00 0.00 O HETATM 37 C28 UNL 1 -6.611 -1.079 -1.273 1.00 0.00 C HETATM 38 O10 UNL 1 -7.254 -1.915 -2.221 1.00 0.00 O HETATM 39 C29 UNL 1 -7.556 -0.970 -0.105 1.00 0.00 C HETATM 40 O11 UNL 1 -8.416 0.078 -0.296 1.00 0.00 O HETATM 41 C30 UNL 1 -9.770 -0.246 -0.274 1.00 0.00 C HETATM 42 O12 UNL 1 -10.478 0.112 -1.391 1.00 0.00 O HETATM 43 C31 UNL 1 -11.782 -0.328 -1.309 1.00 0.00 C HETATM 44 C32 UNL 1 -12.239 -0.842 0.016 1.00 0.00 C HETATM 45 O13 UNL 1 -13.635 -0.974 0.075 1.00 0.00 O HETATM 46 C33 UNL 1 -11.799 0.049 1.155 1.00 0.00 C HETATM 47 O14 UNL 1 -11.928 -0.558 2.399 1.00 0.00 O HETATM 48 C34 UNL 1 -10.389 0.498 0.891 1.00 0.00 C HETATM 49 O15 UNL 1 -9.647 0.370 2.050 1.00 0.00 O HETATM 50 C35 UNL 1 -6.704 -0.907 1.129 1.00 0.00 C HETATM 51 O16 UNL 1 -6.439 -2.264 1.525 1.00 0.00 O HETATM 52 C36 UNL 1 -6.762 -2.568 2.813 1.00 0.00 C HETATM 53 O17 UNL 1 -7.587 -3.687 2.913 1.00 0.00 O HETATM 54 C37 UNL 1 -8.027 -3.894 4.217 1.00 0.00 C HETATM 55 C38 UNL 1 -9.109 -4.945 4.186 1.00 0.00 C HETATM 56 O18 UNL 1 -8.701 -6.158 3.677 1.00 0.00 O HETATM 57 C39 UNL 1 -6.872 -4.317 5.111 1.00 0.00 C HETATM 58 O19 UNL 1 -7.027 -5.671 5.379 1.00 0.00 O HETATM 59 C40 UNL 1 -5.556 -4.155 4.380 1.00 0.00 C HETATM 60 O20 UNL 1 -5.376 -5.314 3.601 1.00 0.00 O HETATM 61 C41 UNL 1 -5.483 -2.909 3.552 1.00 0.00 C HETATM 62 O21 UNL 1 -4.502 -3.180 2.562 1.00 0.00 O HETATM 63 C42 UNL 1 -4.856 3.105 0.511 1.00 0.00 C HETATM 64 C43 UNL 1 -6.121 2.979 -0.357 1.00 0.00 C HETATM 65 C44 UNL 1 -5.287 3.929 1.684 1.00 0.00 C HETATM 66 O22 UNL 1 -5.751 3.378 2.646 1.00 0.00 O HETATM 67 C45 UNL 1 -3.924 3.969 -0.364 1.00 0.00 C HETATM 68 C46 UNL 1 -3.992 3.540 -1.784 1.00 0.00 C HETATM 69 C47 UNL 1 -2.740 3.219 -2.462 1.00 0.00 C HETATM 70 C48 UNL 1 -1.556 4.143 -2.206 1.00 0.00 C HETATM 71 C49 UNL 1 -2.021 5.428 -2.926 1.00 0.00 C HETATM 72 C50 UNL 1 -0.338 3.687 -2.944 1.00 0.00 C HETATM 73 C51 UNL 1 -0.510 2.201 -3.222 1.00 0.00 C HETATM 74 C52 UNL 1 -0.124 4.360 -4.282 1.00 0.00 C HETATM 75 C53 UNL 1 1.012 3.806 -5.068 1.00 0.00 C HETATM 76 O23 UNL 1 0.689 2.674 -5.822 1.00 0.00 O HETATM 77 C54 UNL 1 4.896 -0.370 -3.102 1.00 0.00 C HETATM 78 O24 UNL 1 4.335 0.038 -1.876 1.00 0.00 O HETATM 79 C55 UNL 1 3.280 -0.781 -1.453 1.00 0.00 C HETATM 80 O25 UNL 1 2.139 -0.007 -1.424 1.00 0.00 O HETATM 81 C56 UNL 1 1.117 -0.458 -0.623 1.00 0.00 C HETATM 82 C57 UNL 1 0.529 -1.717 -1.227 1.00 0.00 C HETATM 83 C58 UNL 1 1.544 -0.677 0.806 1.00 0.00 C HETATM 84 O26 UNL 1 2.251 0.392 1.283 1.00 0.00 O HETATM 85 C59 UNL 1 1.807 0.973 2.439 1.00 0.00 C HETATM 86 O27 UNL 1 1.610 2.334 2.325 1.00 0.00 O HETATM 87 C60 UNL 1 1.104 2.878 3.494 1.00 0.00 C HETATM 88 C61 UNL 1 2.065 2.774 4.657 1.00 0.00 C HETATM 89 O28 UNL 1 2.448 4.041 5.114 1.00 0.00 O HETATM 90 C62 UNL 1 3.277 2.015 4.202 1.00 0.00 C HETATM 91 O29 UNL 1 3.999 1.665 5.357 1.00 0.00 O HETATM 92 C63 UNL 1 2.841 0.738 3.552 1.00 0.00 C HETATM 93 O30 UNL 1 2.339 -0.105 4.541 1.00 0.00 O HETATM 94 C64 UNL 1 2.499 -1.908 0.684 1.00 0.00 C HETATM 95 O31 UNL 1 2.858 -2.186 1.972 1.00 0.00 O HETATM 96 C65 UNL 1 2.325 -3.398 2.434 1.00 0.00 C HETATM 97 O32 UNL 1 1.347 -3.038 3.365 1.00 0.00 O HETATM 98 C66 UNL 1 0.819 -4.156 4.003 1.00 0.00 C HETATM 99 C67 UNL 1 -0.194 -3.657 5.015 1.00 0.00 C HETATM 100 O33 UNL 1 0.379 -2.810 5.969 1.00 0.00 O HETATM 101 C68 UNL 1 1.850 -4.979 4.703 1.00 0.00 C HETATM 102 O34 UNL 1 1.583 -5.188 6.051 1.00 0.00 O HETATM 103 C69 UNL 1 3.223 -4.375 4.484 1.00 0.00 C HETATM 104 O35 UNL 1 4.217 -5.142 5.071 1.00 0.00 O HETATM 105 C70 UNL 1 3.419 -4.226 2.993 1.00 0.00 C HETATM 106 O36 UNL 1 4.657 -3.582 2.839 1.00 0.00 O HETATM 107 C71 UNL 1 3.646 -1.436 -0.152 1.00 0.00 C HETATM 108 O37 UNL 1 4.470 -0.610 0.617 1.00 0.00 O HETATM 109 C72 UNL 1 6.288 -0.837 -2.953 1.00 0.00 C HETATM 110 O38 UNL 1 6.804 -0.683 -1.694 1.00 0.00 O HETATM 111 C73 UNL 1 7.377 -1.862 -1.207 1.00 0.00 C HETATM 112 O39 UNL 1 6.840 -2.347 -0.049 1.00 0.00 O HETATM 113 C74 UNL 1 7.242 -3.579 0.373 1.00 0.00 C HETATM 114 C75 UNL 1 6.351 -4.622 -0.317 1.00 0.00 C HETATM 115 O40 UNL 1 6.704 -5.897 0.051 1.00 0.00 O HETATM 116 C76 UNL 1 8.690 -3.803 0.024 1.00 0.00 C HETATM 117 O41 UNL 1 8.743 -4.232 -1.303 1.00 0.00 O HETATM 118 C77 UNL 1 9.377 -2.427 0.155 1.00 0.00 C HETATM 119 O42 UNL 1 10.743 -2.558 0.085 1.00 0.00 O HETATM 120 C78 UNL 1 8.888 -1.669 -1.072 1.00 0.00 C HETATM 121 O43 UNL 1 9.521 -2.085 -2.216 1.00 0.00 O HETATM 122 H1 UNL 1 10.621 2.681 -4.208 1.00 0.00 H HETATM 123 H2 UNL 1 8.919 3.333 -4.002 1.00 0.00 H HETATM 124 H3 UNL 1 9.811 2.792 -2.560 1.00 0.00 H HETATM 125 H4 UNL 1 8.092 -0.991 -4.228 1.00 0.00 H HETATM 126 H5 UNL 1 7.203 0.111 -6.078 1.00 0.00 H HETATM 127 H6 UNL 1 4.818 -1.585 -5.640 1.00 0.00 H HETATM 128 H7 UNL 1 6.432 -2.412 -5.209 1.00 0.00 H HETATM 129 H8 UNL 1 6.119 -1.757 -6.834 1.00 0.00 H HETATM 130 H9 UNL 1 3.732 0.073 -4.828 1.00 0.00 H HETATM 131 H10 UNL 1 2.741 5.213 -5.854 1.00 0.00 H HETATM 132 H11 UNL 1 4.038 4.034 -5.751 1.00 0.00 H HETATM 133 H12 UNL 1 5.008 5.872 -4.822 1.00 0.00 H HETATM 134 H13 UNL 1 3.557 6.577 -4.138 1.00 0.00 H HETATM 135 H14 UNL 1 6.667 5.145 -3.061 1.00 0.00 H HETATM 136 H15 UNL 1 5.982 3.755 -2.076 1.00 0.00 H HETATM 137 H16 UNL 1 5.979 3.780 -3.934 1.00 0.00 H HETATM 138 H17 UNL 1 5.072 6.158 -1.083 1.00 0.00 H HETATM 139 H18 UNL 1 4.115 7.163 -2.292 1.00 0.00 H HETATM 140 H19 UNL 1 5.833 6.762 -2.577 1.00 0.00 H HETATM 141 H20 UNL 1 3.228 4.970 -1.310 1.00 0.00 H HETATM 142 H21 UNL 1 3.811 3.385 -1.847 1.00 0.00 H HETATM 143 H22 UNL 1 2.109 5.465 -3.316 1.00 0.00 H HETATM 144 H23 UNL 1 1.891 4.024 -0.438 1.00 0.00 H HETATM 145 H24 UNL 1 -0.365 2.473 -0.132 1.00 0.00 H HETATM 146 H25 UNL 1 -0.067 4.049 0.786 1.00 0.00 H HETATM 147 H26 UNL 1 -1.034 5.417 -0.651 1.00 0.00 H HETATM 148 H27 UNL 1 -2.827 5.218 2.084 1.00 0.00 H HETATM 149 H28 UNL 1 -3.324 6.130 0.646 1.00 0.00 H HETATM 150 H29 UNL 1 -1.544 5.902 1.069 1.00 0.00 H HETATM 151 H30 UNL 1 -1.325 2.894 1.562 1.00 0.00 H HETATM 152 H31 UNL 1 -2.937 3.319 2.083 1.00 0.00 H HETATM 153 H32 UNL 1 -2.505 0.983 1.482 1.00 0.00 H HETATM 154 H33 UNL 1 -2.641 1.318 -0.204 1.00 0.00 H HETATM 155 H34 UNL 1 -4.542 1.596 1.961 1.00 0.00 H HETATM 156 H35 UNL 1 -4.848 -0.440 1.932 1.00 0.00 H HETATM 157 H36 UNL 1 -5.618 -2.910 -0.829 1.00 0.00 H HETATM 158 H37 UNL 1 -2.483 -1.433 -2.673 1.00 0.00 H HETATM 159 H38 UNL 1 -6.423 -0.149 -1.805 1.00 0.00 H HETATM 160 H39 UNL 1 -7.902 -1.419 -2.759 1.00 0.00 H HETATM 161 H40 UNL 1 -8.237 -1.881 -0.043 1.00 0.00 H HETATM 162 H41 UNL 1 -9.876 -1.349 -0.068 1.00 0.00 H HETATM 163 H42 UNL 1 -12.520 0.457 -1.609 1.00 0.00 H HETATM 164 H43 UNL 1 -11.879 -1.201 -2.027 1.00 0.00 H HETATM 165 H44 UNL 1 -11.826 -1.844 0.186 1.00 0.00 H HETATM 166 H45 UNL 1 -13.829 -1.625 0.810 1.00 0.00 H HETATM 167 H46 UNL 1 -12.448 0.970 1.140 1.00 0.00 H HETATM 168 H47 UNL 1 -11.061 -0.644 2.824 1.00 0.00 H HETATM 169 H48 UNL 1 -10.362 1.572 0.616 1.00 0.00 H HETATM 170 H49 UNL 1 -9.015 1.104 2.194 1.00 0.00 H HETATM 171 H50 UNL 1 -7.156 -0.461 2.017 1.00 0.00 H HETATM 172 H51 UNL 1 -7.192 -1.695 3.362 1.00 0.00 H HETATM 173 H52 UNL 1 -8.456 -2.972 4.640 1.00 0.00 H HETATM 174 H53 UNL 1 -9.481 -5.161 5.222 1.00 0.00 H HETATM 175 H54 UNL 1 -9.940 -4.575 3.564 1.00 0.00 H HETATM 176 H55 UNL 1 -7.949 -6.116 3.054 1.00 0.00 H HETATM 177 H56 UNL 1 -6.815 -3.773 6.049 1.00 0.00 H HETATM 178 H57 UNL 1 -6.204 -6.189 5.194 1.00 0.00 H HETATM 179 H58 UNL 1 -4.757 -4.195 5.155 1.00 0.00 H HETATM 180 H59 UNL 1 -4.456 -5.306 3.182 1.00 0.00 H HETATM 181 H60 UNL 1 -5.097 -2.036 4.131 1.00 0.00 H HETATM 182 H61 UNL 1 -4.877 -3.770 1.859 1.00 0.00 H HETATM 183 H62 UNL 1 -6.239 1.957 -0.759 1.00 0.00 H HETATM 184 H63 UNL 1 -6.177 3.758 -1.134 1.00 0.00 H HETATM 185 H64 UNL 1 -6.989 3.134 0.313 1.00 0.00 H HETATM 186 H65 UNL 1 -5.175 4.988 1.645 1.00 0.00 H HETATM 187 H66 UNL 1 -4.463 4.947 -0.266 1.00 0.00 H HETATM 188 H67 UNL 1 -4.581 4.283 -2.359 1.00 0.00 H HETATM 189 H68 UNL 1 -4.643 2.616 -1.814 1.00 0.00 H HETATM 190 H69 UNL 1 -2.947 3.293 -3.581 1.00 0.00 H HETATM 191 H70 UNL 1 -2.468 2.168 -2.327 1.00 0.00 H HETATM 192 H71 UNL 1 -2.405 5.107 -3.907 1.00 0.00 H HETATM 193 H72 UNL 1 -2.986 5.785 -2.445 1.00 0.00 H HETATM 194 H73 UNL 1 -1.276 6.208 -2.935 1.00 0.00 H HETATM 195 H74 UNL 1 0.324 1.727 -3.739 1.00 0.00 H HETATM 196 H75 UNL 1 -1.347 2.098 -3.955 1.00 0.00 H HETATM 197 H76 UNL 1 -0.635 1.596 -2.307 1.00 0.00 H HETATM 198 H77 UNL 1 -0.957 4.373 -4.968 1.00 0.00 H HETATM 199 H78 UNL 1 0.145 5.424 -4.052 1.00 0.00 H HETATM 200 H79 UNL 1 1.165 4.597 -5.874 1.00 0.00 H HETATM 201 H80 UNL 1 1.021 2.725 -6.761 1.00 0.00 H HETATM 202 H81 UNL 1 4.267 -1.328 -3.311 1.00 0.00 H HETATM 203 H82 UNL 1 3.083 -1.610 -2.194 1.00 0.00 H HETATM 204 H83 UNL 1 0.316 0.298 -0.610 1.00 0.00 H HETATM 205 H84 UNL 1 -0.206 -1.406 -1.995 1.00 0.00 H HETATM 206 H85 UNL 1 1.266 -2.361 -1.723 1.00 0.00 H HETATM 207 H86 UNL 1 -0.048 -2.230 -0.425 1.00 0.00 H HETATM 208 H87 UNL 1 0.670 -0.936 1.412 1.00 0.00 H HETATM 209 H88 UNL 1 0.871 0.527 2.833 1.00 0.00 H HETATM 210 H89 UNL 1 0.132 2.494 3.805 1.00 0.00 H HETATM 211 H90 UNL 1 0.947 3.978 3.304 1.00 0.00 H HETATM 212 H91 UNL 1 1.566 2.298 5.544 1.00 0.00 H HETATM 213 H92 UNL 1 1.700 4.639 5.290 1.00 0.00 H HETATM 214 H93 UNL 1 3.876 2.676 3.554 1.00 0.00 H HETATM 215 H94 UNL 1 3.547 1.927 6.188 1.00 0.00 H HETATM 216 H95 UNL 1 3.700 0.199 3.106 1.00 0.00 H HETATM 217 H96 UNL 1 2.570 0.239 5.438 1.00 0.00 H HETATM 218 H97 UNL 1 1.889 -2.706 0.279 1.00 0.00 H HETATM 219 H98 UNL 1 1.751 -3.880 1.603 1.00 0.00 H HETATM 220 H99 UNL 1 0.230 -4.717 3.239 1.00 0.00 H HETATM 221 HA0 UNL 1 -0.683 -4.497 5.547 1.00 0.00 H HETATM 222 HA1 UNL 1 -0.988 -3.035 4.508 1.00 0.00 H HETATM 223 HA2 UNL 1 -0.283 -2.145 6.258 1.00 0.00 H HETATM 224 HA3 UNL 1 1.866 -5.991 4.219 1.00 0.00 H HETATM 225 HA4 UNL 1 0.935 -5.885 6.233 1.00 0.00 H HETATM 226 HA5 UNL 1 3.184 -3.339 4.915 1.00 0.00 H HETATM 227 HA6 UNL 1 4.823 -4.494 5.534 1.00 0.00 H HETATM 228 HA7 UNL 1 3.457 -5.254 2.534 1.00 0.00 H HETATM 229 HA8 UNL 1 5.326 -4.099 3.331 1.00 0.00 H HETATM 230 HA9 UNL 1 4.230 -2.338 -0.416 1.00 0.00 H HETATM 231 HB0 UNL 1 4.790 -1.110 1.428 1.00 0.00 H HETATM 232 HB1 UNL 1 6.335 -1.959 -3.180 1.00 0.00 H HETATM 233 HB2 UNL 1 7.244 -2.634 -2.006 1.00 0.00 H HETATM 234 HB3 UNL 1 7.170 -3.706 1.484 1.00 0.00 H HETATM 235 HB4 UNL 1 5.291 -4.435 0.018 1.00 0.00 H HETATM 236 HB5 UNL 1 6.385 -4.389 -1.376 1.00 0.00 H HETATM 237 HB6 UNL 1 5.955 -6.349 0.496 1.00 0.00 H HETATM 238 HB7 UNL 1 9.123 -4.522 0.717 1.00 0.00 H HETATM 239 HB8 UNL 1 8.858 -5.195 -1.391 1.00 0.00 H HETATM 240 HB9 UNL 1 8.967 -1.941 1.034 1.00 0.00 H HETATM 241 HC0 UNL 1 11.130 -1.899 0.729 1.00 0.00 H HETATM 242 HC1 UNL 1 9.070 -0.602 -0.908 1.00 0.00 H HETATM 243 HC2 UNL 1 10.377 -2.551 -2.049 1.00 0.00 H CONECT 1 2 122 123 124 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 109 125 CONECT 6 7 8 126 CONECT 7 127 128 129 CONECT 8 9 CONECT 9 10 77 130 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 75 CONECT 14 15 131 132 CONECT 15 16 133 134 CONECT 16 17 18 19 CONECT 17 135 136 137 CONECT 18 138 139 140 CONECT 19 20 141 142 CONECT 20 21 143 CONECT 21 22 22 72 CONECT 22 23 144 CONECT 23 24 145 146 CONECT 24 25 70 147 CONECT 25 26 27 67 CONECT 26 148 149 150 CONECT 27 28 151 152 CONECT 28 29 153 154 CONECT 29 30 63 155 CONECT 30 31 CONECT 31 32 50 156 CONECT 32 33 CONECT 33 34 37 157 CONECT 34 35 35 36 CONECT 36 158 CONECT 37 38 39 159 CONECT 38 160 CONECT 39 40 50 161 CONECT 40 41 CONECT 41 42 48 162 CONECT 42 43 CONECT 43 44 163 164 CONECT 44 45 46 165 CONECT 45 166 CONECT 46 47 48 167 CONECT 47 168 CONECT 48 49 169 CONECT 49 170 CONECT 50 51 171 CONECT 51 52 CONECT 52 53 61 172 CONECT 53 54 CONECT 54 55 57 173 CONECT 55 56 174 175 CONECT 56 176 CONECT 57 58 59 177 CONECT 58 178 CONECT 59 60 61 179 CONECT 60 180 CONECT 61 62 181 CONECT 62 182 CONECT 63 64 65 67 CONECT 64 183 184 185 CONECT 65 66 66 186 CONECT 67 68 187 CONECT 68 69 188 189 CONECT 69 70 190 191 CONECT 70 71 72 CONECT 71 192 193 194 CONECT 72 73 74 CONECT 73 195 196 197 CONECT 74 75 198 199 CONECT 75 76 200 CONECT 76 201 CONECT 77 78 109 202 CONECT 78 79 CONECT 79 80 107 203 CONECT 80 81 CONECT 81 82 83 204 CONECT 82 205 206 207 CONECT 83 84 94 208 CONECT 84 85 CONECT 85 86 92 209 CONECT 86 87 CONECT 87 88 210 211 CONECT 88 89 90 212 CONECT 89 213 CONECT 90 91 92 214 CONECT 91 215 CONECT 92 93 216 CONECT 93 217 CONECT 94 95 107 218 CONECT 95 96 CONECT 96 97 105 219 CONECT 97 98 CONECT 98 99 101 220 CONECT 99 100 221 222 CONECT 100 223 CONECT 101 102 103 224 CONECT 102 225 CONECT 103 104 105 226 CONECT 104 227 CONECT 105 106 228 CONECT 106 229 CONECT 107 108 230 CONECT 108 231 CONECT 109 110 232 CONECT 110 111 CONECT 111 112 120 233 CONECT 112 113 CONECT 113 114 116 234 CONECT 114 115 235 236 CONECT 115 237 CONECT 116 117 118 238 CONECT 117 239 CONECT 118 119 120 240 CONECT 119 241 CONECT 120 121 242 CONECT 121 243 END SMILES for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O INCHI for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C78H122O43/c1-26-55(114-64-48(95)40(87)31(84)23-105-64)58(116-66-50(97)45(92)42(89)33(20-79)110-66)54(101)69(107-26)120-62-60(118-67-51(98)46(93)43(90)34(21-80)111-67)56(109-28(3)83)27(2)108-70(62)121-72(104)78-17-16-73(4,5)18-30(78)29-10-11-37-74(6)14-13-39(75(7,25-82)36(74)12-15-76(37,8)77(29,9)19-38(78)86)113-71-61(119-68-52(99)47(94)44(91)35(22-81)112-68)57(53(100)59(117-71)63(102)103)115-65-49(96)41(88)32(85)24-106-65/h10,25-27,30-62,64-71,79-81,84-101H,11-24H2,1-9H3,(H,102,103) Structure for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)3D Structure for HMDB0036950 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | 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Synonyms |
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Chemical Formula | C78H122O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1747.7775 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1746.73598265 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[5-(acetyloxy)-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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[8a-({[5-(acetyloxy)-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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 299184-67-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C78H122O43/c1-26-55(114-64-48(95)40(87)31(84)23-105-64)58(116-66-50(97)45(92)42(89)33(20-79)110-66)54(101)69(107-26)120-62-60(118-67-51(98)46(93)43(90)34(21-80)111-67)56(109-28(3)83)27(2)108-70(62)121-72(104)78-17-16-73(4,5)18-30(78)29-10-11-37-74(6)14-13-39(75(7,25-82)36(74)12-15-76(37,8)77(29,9)19-38(78)86)113-71-61(119-68-52(99)47(94)44(91)35(22-81)112-68)57(53(100)59(117-71)63(102)103)115-65-49(96)41(88)32(85)24-106-65/h10,25-27,30-62,64-71,79-81,84-101H,11-24H2,1-9H3,(H,102,103) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FJIPBFYLXJVQNV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB015920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131752107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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