Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036949)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 22:09:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 02241209512D 114125 0 0 0 0 999 V2000 1.2222 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -0.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -1.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -2.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -3.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -3.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -1.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -4.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 1.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 0.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 3.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 3.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 4.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 3.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -0.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 -1.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 -3.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -2.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3514 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3692 -2.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -2.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 -1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8664 -2.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 -3.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 1.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9943 1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9943 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 2.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 2.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7092 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7092 -0.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 -0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2794 2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18114 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 81 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 45 1 0 0 0 0 43 67 1 0 0 0 0 44 48 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 51 52 1 0 0 0 0 51 55 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 68 72 1 0 0 0 0 69 70 1 0 0 0 0 69 77 1 0 0 0 0 70 71 1 0 0 0 0 70 76 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 82 90 1 0 0 0 0 83 84 1 0 0 0 0 83 87 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 85 86 1 0 0 0 0 85 88 1 0 0 0 0 87 94 1 0 0 0 0 88 91 1 0 0 0 0 88 92 2 0 0 0 0 90 93 1 0 0 0 0 93100 1 0 0 0 0 93101 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96113 1 0 0 0 0 97 98 1 0 0 0 0 97110 1 0 0 0 0 98 99 1 0 0 0 0 98111 1 0 0 0 0 99112 1 0 0 0 0 100104 1 0 0 0 0 100109 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102105 1 0 0 0 0 103104 1 0 0 0 0 103107 1 0 0 0 0 104108 1 0 0 0 0 105106 1 0 0 0 0 M END 3D MOL for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036949 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet... 230241 0 0 0 0 0 0 0 0999 V2000 5.7428 -4.3582 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 -3.2119 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -3.3435 3.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.9323 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.7609 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -0.4820 3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -0.1894 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 0.9229 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 0.7171 0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 1.1637 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.0150 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.2120 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -2.0316 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -3.2699 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.6914 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.2310 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.1065 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 0.8498 -3.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 2.0955 -2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 2.5232 -2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 3.6215 -3.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 4.2428 -3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 4.1630 -3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 5.6135 -3.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 5.9479 -5.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 5.0444 -6.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 5.1645 -7.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 5.5412 -6.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 3.6086 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 3.4936 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.0980 -4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.0470 -5.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.3400 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.3370 -4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -1.5802 -3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -2.6682 -4.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -2.1536 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -2.4824 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.7176 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -2.2530 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.2868 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -1.1311 1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 0.1395 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4955 0.7742 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 0.1611 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 2.0412 2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.1448 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 -0.3093 3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 -1.3633 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -1.4241 5.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 -2.5595 5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1737 -2.2285 6.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -3.3374 7.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0469 -3.5084 6.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -4.5702 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -5.4269 8.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 -4.2138 7.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -5.3961 7.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -3.3036 6.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 -4.1015 5.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 -1.4016 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 86 87 1 0 19 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 101102 1 0 101103 1 0 103104 1 0 94105 1 0 105106 1 0 105107 1 0 107108 1 0 8109 1 0 109110 1 0 109111 1 0 111112 1 0 111113 1 0 113114 1 0 113 6 1 0 88 10 1 0 107 90 1 0 30 23 1 0 83 31 1 0 103 96 1 0 86 23 1 0 81 34 1 0 78 35 1 0 61 41 1 0 72 63 1 0 59 51 1 0 1115 1 0 1116 1 0 1117 1 0 5118 1 0 5119 1 0 6120 1 0 8121 1 0 10122 1 0 11123 1 0 14124 1 0 14125 1 0 14126 1 0 16127 1 0 17128 1 0 17129 1 0 17130 1 0 19131 1 0 24132 1 0 24133 1 0 25134 1 0 25135 1 0 27136 1 0 27137 1 0 27138 1 0 28139 1 0 28140 1 0 28141 1 0 29142 1 0 29143 1 0 30144 1 0 32145 1 0 33146 1 0 33147 1 0 34148 1 0 36149 1 0 36150 1 0 36151 1 0 37152 1 0 37153 1 0 38154 1 0 38155 1 0 39156 1 0 41157 1 0 43158 1 0 46159 1 0 47160 1 0 48161 1 0 49162 1 0 51163 1 0 53164 1 0 54165 1 0 54166 1 0 54167 1 0 55168 1 0 56169 1 0 57170 1 0 58171 1 0 59172 1 0 60173 1 0 61174 1 0 63175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 68180 1 0 69181 1 0 70182 1 0 71183 1 0 72184 1 0 73185 1 0 75186 1 0 75187 1 0 75188 1 0 76189 1 0 78190 1 0 79191 1 0 79192 1 0 80193 1 0 80194 1 0 82195 1 0 82196 1 0 82197 1 0 84198 1 0 84199 1 0 84200 1 0 85201 1 0 85202 1 0 86203 1 0 87204 1 0 88205 1 0 90206 1 0 92207 1 0 93208 1 0 93209 1 0 93210 1 0 94211 1 0 96212 1 0 98213 1 0 98214 1 0 99215 1 0 100216 1 0 101217 1 0 102218 1 0 103219 1 0 104220 1 0 105221 1 0 106222 1 0 107223 1 0 108224 1 0 109225 1 0 110226 1 0 111227 1 0 112228 1 0 113229 1 0 114230 1 0 M END 3D SDF for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)Mrv0541 02241209512D 114125 0 0 0 0 999 V2000 1.2222 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -0.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -1.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -2.8617 0.0000 O 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -0.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 -1.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 -3.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -2.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3514 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3692 -2.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -2.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 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40 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 45 1 0 0 0 0 43 67 1 0 0 0 0 44 48 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 51 52 1 0 0 0 0 51 55 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 68 72 1 0 0 0 0 69 70 1 0 0 0 0 69 77 1 0 0 0 0 70 71 1 0 0 0 0 70 76 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 82 90 1 0 0 0 0 83 84 1 0 0 0 0 83 87 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 85 86 1 0 0 0 0 85 88 1 0 0 0 0 87 94 1 0 0 0 0 88 91 1 0 0 0 0 88 92 2 0 0 0 0 90 93 1 0 0 0 0 93100 1 0 0 0 0 93101 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96113 1 0 0 0 0 97 98 1 0 0 0 0 97110 1 0 0 0 0 98 99 1 0 0 0 0 98111 1 0 0 0 0 99112 1 0 0 0 0 100104 1 0 0 0 0 100109 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102105 1 0 0 0 0 103104 1 0 0 0 0 103107 1 0 0 0 0 104108 1 0 0 0 0 105106 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036949 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(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/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97) > <INCHI_KEY> YZXHDUJUOVKVIS-UHFFFAOYSA-N > <FORMULA> C75H116O39 > <MOLECULAR_WEIGHT> 1641.7001 > <EXACT_MASS> 1640.70937397 > <JCHEM_ACCEPTOR_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 167.30326506454907 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.47 > <JCHEM_LOGP> -3.5223930536666708 > <ALOGPS_LOGS> -2.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.659699047881134 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3198883179269565 > <JCHEM_PKA_STRONGEST_BASIC> -3.7391452276049515 > <JCHEM_POLAR_SURFACE_AREA> 597.1700000000002 > <JCHEM_REFRACTIVITY> 370.4195999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.86e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036949 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acet... 230241 0 0 0 0 0 0 0 0999 V2000 5.7428 -4.3582 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 -3.2119 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -3.3435 3.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.9323 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.7609 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -0.4820 3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -0.1894 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 0.9229 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 0.7171 0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 1.1637 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.0150 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.2120 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -2.0316 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -3.2699 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.6914 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.2310 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.1065 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 0.8498 -3.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 2.0955 -2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 2.5232 -2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 3.6215 -3.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 4.2428 -3.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 4.1630 -3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 5.6135 -3.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 5.9479 -5.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 5.0444 -6.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 5.1645 -7.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 5.5412 -6.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 3.6086 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 3.4936 -4.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.0980 -4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.0470 -5.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.3400 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.3370 -4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -1.5802 -3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -2.6682 -4.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -2.1536 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -2.4824 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.7176 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -2.2530 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.2868 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -1.1311 1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 0.1395 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4955 0.7742 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 0.1611 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 2.0412 2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.1448 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 -0.3093 3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 -1.3633 3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -1.4241 5.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 -2.5595 5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1737 -2.2285 6.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -3.3374 7.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0469 -3.5084 6.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -4.5702 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -5.4269 8.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 -4.2138 7.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -5.3961 7.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -3.3036 6.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 -4.1015 5.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 -1.4016 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -0.4074 3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 -0.8118 4.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -0.1214 5.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.2456 5.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 2.0256 6.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 3.4049 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0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.1214 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 2.7583 3.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 1.8291 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 2.9027 4.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 0.5799 4.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 0.2318 4.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -4.8955 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -5.0727 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -4.0590 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2305 -0.9214 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 0.1082 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -1.4352 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 1.2629 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 1.6895 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0159 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -3.8479 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -3.0567 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 -3.9592 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.8959 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -1.0671 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -2.1670 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0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 11 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 49 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 65 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 39 74 1 0 74 75 1 0 74 76 1 0 76 77 2 0 74 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 86 87 1 0 19 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 101102 1 0 101103 1 0 103104 1 0 94105 1 0 105106 1 0 105107 1 0 107108 1 0 8109 1 0 109110 1 0 109111 1 0 111112 1 0 111113 1 0 113114 1 0 113 6 1 0 88 10 1 0 107 90 1 0 30 23 1 0 83 31 1 0 103 96 1 0 86 23 1 0 81 34 1 0 78 35 1 0 61 41 1 0 72 63 1 0 59 51 1 0 1115 1 0 1116 1 0 1117 1 0 5118 1 0 5119 1 0 6120 1 0 8121 1 0 10122 1 0 11123 1 0 14124 1 0 14125 1 0 14126 1 0 16127 1 0 17128 1 0 17129 1 0 17130 1 0 19131 1 0 24132 1 0 24133 1 0 25134 1 0 25135 1 0 27136 1 0 27137 1 0 27138 1 0 28139 1 0 28140 1 0 28141 1 0 29142 1 0 29143 1 0 30144 1 0 32145 1 0 33146 1 0 33147 1 0 34148 1 0 36149 1 0 36150 1 0 36151 1 0 37152 1 0 37153 1 0 38154 1 0 38155 1 0 39156 1 0 41157 1 0 43158 1 0 46159 1 0 47160 1 0 48161 1 0 49162 1 0 51163 1 0 53164 1 0 54165 1 0 54166 1 0 54167 1 0 55168 1 0 56169 1 0 57170 1 0 58171 1 0 59172 1 0 60173 1 0 61174 1 0 63175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 68180 1 0 69181 1 0 70182 1 0 71183 1 0 72184 1 0 73185 1 0 75186 1 0 75187 1 0 75188 1 0 76189 1 0 78190 1 0 79191 1 0 79192 1 0 80193 1 0 80194 1 0 82195 1 0 82196 1 0 82197 1 0 84198 1 0 84199 1 0 84200 1 0 85201 1 0 85202 1 0 86203 1 0 87204 1 0 88205 1 0 90206 1 0 92207 1 0 93208 1 0 93209 1 0 93210 1 0 94211 1 0 96212 1 0 98213 1 0 98214 1 0 99215 1 0 100216 1 0 101217 1 0 102218 1 0 103219 1 0 104220 1 0 105221 1 0 106222 1 0 107223 1 0 108224 1 0 109225 1 0 110226 1 0 111227 1 0 112228 1 0 113229 1 0 114230 1 0 M END PDB for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 2.281 1.587 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.281 0.047 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.947 -0.722 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.388 0.047 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.388 1.587 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.720 -3.802 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.720 -2.262 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.388 -3.032 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.947 -2.262 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 2.281 -3.032 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 3.942 -0.840 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.679 -1.723 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 3.028 -3.694 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.720 -0.722 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.054 0.047 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.389 -0.722 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.389 -2.262 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.054 -3.032 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.720 -1.492 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.720 -3.032 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.055 -2.262 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.387 -3.032 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.387 -4.572 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.721 -5.342 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.054 -4.572 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.389 -5.342 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.720 -4.572 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.055 -5.342 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.064 -6.522 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.043 -6.522 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.517 -7.970 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 1.937 3.535 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.947 2.357 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.044 3.535 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.476 -4.223 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.654 -3.232 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.101 -3.758 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.368 -5.275 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.190 -6.266 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 4.742 -5.740 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 6.457 -7.783 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 8.815 -5.801 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.636 -2.473 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 5.387 -1.716 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 9.082 -7.318 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 7.904 -8.309 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 10.530 -7.844 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.567 -0.725 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 8.015 -1.254 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 9.193 -0.263 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.926 1.254 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.478 1.780 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.300 0.789 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.640 -0.789 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 10.106 2.244 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 7.211 3.296 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 4.853 1.318 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 9.837 3.758 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 8.392 4.287 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 8.123 5.804 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.303 6.792 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.751 6.266 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.017 4.749 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 9.036 8.309 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 11.931 7.256 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 12.465 4.223 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 10.607 -2.819 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 11.595 -1.641 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 11.133 -4.267 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.650 -4.533 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.640 -3.356 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.112 -1.908 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.102 -0.728 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 15.619 -0.994 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 15.155 -3.622 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 13.176 -5.981 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.142 -5.447 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 16.610 0.183 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 16.081 1.631 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 18.124 -0.083 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.056 -4.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.056 -3.032 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.388 -2.262 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.723 -3.032 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -13.756 -4.539 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -12.388 -5.342 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.388 -0.260 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -15.196 -5.370 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -15.170 -2.506 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -9.721 -2.262 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -16.551 -4.587 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -15.196 -6.882 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -9.721 -0.722 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -14.123 0.741 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -14.123 2.280 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -15.455 3.050 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -16.789 2.280 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -16.789 0.741 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -15.455 -0.029 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.387 0.047 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -11.056 0.047 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -11.056 1.587 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -9.721 2.357 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.387 1.587 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -12.388 2.357 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -12.388 3.897 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -9.721 3.897 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -7.055 2.357 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -7.055 -0.722 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -18.124 3.050 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -18.124 -0.029 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -15.455 -1.569 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -15.455 4.590 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.284 -4.367 0.000 0.00 0.00 C+0 CONECT 1 2 33 CONECT 2 1 3 CONECT 3 2 4 9 12 CONECT 4 3 5 14 CONECT 5 4 33 CONECT 6 7 CONECT 7 6 8 14 18 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 12 CONECT 12 3 11 13 CONECT 13 12 35 CONECT 14 4 7 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 7 17 25 114 CONECT 19 20 CONECT 20 17 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 81 CONECT 25 18 26 CONECT 26 25 27 CONECT 27 20 26 28 CONECT 28 23 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 33 CONECT 33 1 5 32 34 CONECT 34 33 CONECT 35 13 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 35 39 CONECT 41 39 CONECT 42 38 45 CONECT 43 37 67 CONECT 44 36 48 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 44 49 53 CONECT 49 48 50 CONECT 50 49 51 54 CONECT 51 50 52 55 CONECT 52 51 53 56 CONECT 53 48 52 57 CONECT 54 50 CONECT 55 51 58 CONECT 56 52 CONECT 57 53 CONECT 58 55 59 63 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 64 CONECT 62 61 63 65 CONECT 63 58 62 66 CONECT 64 61 CONECT 65 62 CONECT 66 63 CONECT 67 43 68 69 CONECT 68 67 72 CONECT 69 67 70 77 CONECT 70 69 71 76 CONECT 71 70 72 75 CONECT 72 68 71 73 CONECT 73 72 74 CONECT 74 73 78 CONECT 75 71 CONECT 76 70 CONECT 77 69 CONECT 78 74 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 24 82 86 CONECT 82 81 83 90 CONECT 83 82 84 87 CONECT 84 83 85 89 CONECT 85 84 86 88 CONECT 86 81 85 CONECT 87 83 94 CONECT 88 85 91 92 CONECT 89 84 CONECT 90 82 93 CONECT 91 88 CONECT 92 88 CONECT 93 90 100 101 CONECT 94 87 95 99 CONECT 95 94 96 CONECT 96 95 97 113 CONECT 97 96 98 110 CONECT 98 97 99 111 CONECT 99 94 98 112 CONECT 100 93 104 109 CONECT 101 93 102 CONECT 102 101 103 105 CONECT 103 102 104 107 CONECT 104 100 103 108 CONECT 105 102 106 CONECT 106 105 CONECT 107 103 CONECT 108 104 CONECT 109 100 CONECT 110 97 CONECT 111 98 CONECT 112 99 CONECT 113 96 CONECT 114 18 MASTER 0 0 0 0 0 0 0 0 114 0 250 0 END 3D PDB for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036949 HETATM 1 C1 UNL 1 5.743 -4.358 0.970 1.00 0.00 C HETATM 2 C2 UNL 1 6.011 -3.212 1.857 1.00 0.00 C HETATM 3 O1 UNL 1 6.269 -3.344 3.082 1.00 0.00 O HETATM 4 O2 UNL 1 5.986 -1.932 1.332 1.00 0.00 O HETATM 5 C3 UNL 1 6.228 -0.761 2.048 1.00 0.00 C HETATM 6 C4 UNL 1 5.251 -0.482 3.112 1.00 0.00 C HETATM 7 O3 UNL 1 3.957 -0.189 2.715 1.00 0.00 O HETATM 8 C5 UNL 1 3.941 0.923 1.929 1.00 0.00 C HETATM 9 O4 UNL 1 4.174 0.717 0.574 1.00 0.00 O HETATM 10 C6 UNL 1 3.148 1.164 -0.250 1.00 0.00 C HETATM 11 C7 UNL 1 2.453 -0.015 -0.864 1.00 0.00 C HETATM 12 O5 UNL 1 2.909 -1.212 -0.213 1.00 0.00 O HETATM 13 C8 UNL 1 2.063 -2.032 0.478 1.00 0.00 C HETATM 14 C9 UNL 1 2.460 -3.270 1.160 1.00 0.00 C HETATM 15 O6 UNL 1 0.840 -1.691 0.529 1.00 0.00 O HETATM 16 C10 UNL 1 2.677 -0.231 -2.318 1.00 0.00 C HETATM 17 C11 UNL 1 3.918 -1.107 -2.495 1.00 0.00 C HETATM 18 O7 UNL 1 2.831 0.850 -3.119 1.00 0.00 O HETATM 19 C12 UNL 1 2.744 2.095 -2.560 1.00 0.00 C HETATM 20 O8 UNL 1 1.453 2.523 -2.576 1.00 0.00 O HETATM 21 C13 UNL 1 0.962 3.621 -3.250 1.00 0.00 C HETATM 22 O9 UNL 1 1.946 4.243 -3.840 1.00 0.00 O HETATM 23 C14 UNL 1 -0.365 4.163 -3.424 1.00 0.00 C HETATM 24 C15 UNL 1 -0.236 5.613 -3.829 1.00 0.00 C HETATM 25 C16 UNL 1 0.416 5.948 -5.098 1.00 0.00 C HETATM 26 C17 UNL 1 0.069 5.044 -6.222 1.00 0.00 C HETATM 27 C18 UNL 1 1.177 5.164 -7.270 1.00 0.00 C HETATM 28 C19 UNL 1 -1.213 5.541 -6.914 1.00 0.00 C HETATM 29 C20 UNL 1 -0.129 3.609 -5.874 1.00 0.00 C HETATM 30 C21 UNL 1 -1.023 3.494 -4.668 1.00 0.00 C HETATM 31 C22 UNL 1 -1.393 2.098 -4.408 1.00 0.00 C HETATM 32 C23 UNL 1 -1.104 1.047 -5.137 1.00 0.00 C HETATM 33 C24 UNL 1 -1.549 -0.340 -4.772 1.00 0.00 C HETATM 34 C25 UNL 1 -2.942 -0.337 -4.242 1.00 0.00 C HETATM 35 C26 UNL 1 -3.359 -1.580 -3.518 1.00 0.00 C HETATM 36 C27 UNL 1 -3.367 -2.668 -4.663 1.00 0.00 C HETATM 37 C28 UNL 1 -2.407 -2.154 -2.566 1.00 0.00 C HETATM 38 C29 UNL 1 -2.795 -2.482 -1.172 1.00 0.00 C HETATM 39 C30 UNL 1 -3.991 -1.718 -0.740 1.00 0.00 C HETATM 40 O10 UNL 1 -4.414 -2.253 0.512 1.00 0.00 O HETATM 41 C31 UNL 1 -4.618 -1.287 1.452 1.00 0.00 C HETATM 42 O11 UNL 1 -6.072 -1.131 1.478 1.00 0.00 O HETATM 43 C32 UNL 1 -6.235 0.139 2.036 1.00 0.00 C HETATM 44 C33 UNL 1 -7.496 0.774 1.685 1.00 0.00 C HETATM 45 O12 UNL 1 -8.355 0.161 0.958 1.00 0.00 O HETATM 46 O13 UNL 1 -7.875 2.041 2.073 1.00 0.00 O HETATM 47 C34 UNL 1 -6.167 -0.145 3.547 1.00 0.00 C HETATM 48 O14 UNL 1 -7.499 -0.309 3.950 1.00 0.00 O HETATM 49 C35 UNL 1 -5.362 -1.363 3.803 1.00 0.00 C HETATM 50 O15 UNL 1 -4.944 -1.424 5.104 1.00 0.00 O HETATM 51 C36 UNL 1 -5.358 -2.559 5.760 1.00 0.00 C HETATM 52 O16 UNL 1 -6.174 -2.229 6.848 1.00 0.00 O HETATM 53 C37 UNL 1 -6.943 -3.337 7.224 1.00 0.00 C HETATM 54 C38 UNL 1 -8.047 -3.508 6.215 1.00 0.00 C HETATM 55 C39 UNL 1 -6.062 -4.570 7.283 1.00 0.00 C HETATM 56 O17 UNL 1 -6.522 -5.427 8.258 1.00 0.00 O HETATM 57 C40 UNL 1 -4.619 -4.214 7.481 1.00 0.00 C HETATM 58 O18 UNL 1 -3.879 -5.396 7.505 1.00 0.00 O HETATM 59 C41 UNL 1 -4.176 -3.304 6.328 1.00 0.00 C HETATM 60 O19 UNL 1 -3.558 -4.101 5.374 1.00 0.00 O HETATM 61 C42 UNL 1 -4.119 -1.402 2.817 1.00 0.00 C HETATM 62 O20 UNL 1 -3.255 -0.407 3.270 1.00 0.00 O HETATM 63 C43 UNL 1 -2.324 -0.812 4.213 1.00 0.00 C HETATM 64 O21 UNL 1 -2.669 -0.121 5.445 1.00 0.00 O HETATM 65 C44 UNL 1 -2.472 1.246 5.182 1.00 0.00 C HETATM 66 C45 UNL 1 -3.294 2.026 6.162 1.00 0.00 C HETATM 67 O22 UNL 1 -3.092 3.405 5.930 1.00 0.00 O HETATM 68 C46 UNL 1 -0.997 1.585 5.321 1.00 0.00 C HETATM 69 O23 UNL 1 -0.627 2.382 4.250 1.00 0.00 O HETATM 70 C47 UNL 1 -0.312 0.201 5.201 1.00 0.00 C HETATM 71 O24 UNL 1 1.032 0.357 5.025 1.00 0.00 O HETATM 72 C48 UNL 1 -0.911 -0.401 3.942 1.00 0.00 C HETATM 73 O25 UNL 1 -0.127 -1.460 3.473 1.00 0.00 O HETATM 74 C49 UNL 1 -5.090 -2.013 -1.718 1.00 0.00 C HETATM 75 C50 UNL 1 -5.297 -3.517 -1.675 1.00 0.00 C HETATM 76 C51 UNL 1 -6.363 -1.416 -1.226 1.00 0.00 C HETATM 77 O26 UNL 1 -7.399 -2.082 -1.057 1.00 0.00 O HETATM 78 C52 UNL 1 -4.793 -1.526 -3.108 1.00 0.00 C HETATM 79 C53 UNL 1 -5.450 -0.174 -3.287 1.00 0.00 C HETATM 80 C54 UNL 1 -4.581 0.943 -2.797 1.00 0.00 C HETATM 81 C55 UNL 1 -3.372 1.002 -3.674 1.00 0.00 C HETATM 82 C56 UNL 1 -3.871 1.837 -4.886 1.00 0.00 C HETATM 83 C57 UNL 1 -2.205 1.793 -3.149 1.00 0.00 C HETATM 84 C58 UNL 1 -1.383 1.108 -2.119 1.00 0.00 C HETATM 85 C59 UNL 1 -2.553 3.127 -2.596 1.00 0.00 C HETATM 86 C60 UNL 1 -1.382 4.041 -2.350 1.00 0.00 C HETATM 87 O27 UNL 1 -0.849 3.995 -1.073 1.00 0.00 O HETATM 88 C61 UNL 1 3.590 2.119 -1.308 1.00 0.00 C HETATM 89 O28 UNL 1 4.843 1.658 -1.780 1.00 0.00 O HETATM 90 C62 UNL 1 5.800 2.608 -1.929 1.00 0.00 C HETATM 91 O29 UNL 1 6.176 2.590 -3.273 1.00 0.00 O HETATM 92 C63 UNL 1 7.278 1.924 -3.650 1.00 0.00 C HETATM 93 C64 UNL 1 8.489 2.800 -3.931 1.00 0.00 C HETATM 94 C65 UNL 1 7.659 0.687 -2.911 1.00 0.00 C HETATM 95 O30 UNL 1 7.128 -0.472 -3.442 1.00 0.00 O HETATM 96 C66 UNL 1 8.003 -1.401 -3.929 1.00 0.00 C HETATM 97 O31 UNL 1 7.734 -1.509 -5.320 1.00 0.00 O HETATM 98 C67 UNL 1 8.656 -2.370 -5.917 1.00 0.00 C HETATM 99 C68 UNL 1 8.220 -3.773 -5.548 1.00 0.00 C HETATM 100 O32 UNL 1 6.852 -3.906 -5.746 1.00 0.00 O HETATM 101 C69 UNL 1 8.435 -3.876 -4.037 1.00 0.00 C HETATM 102 O33 UNL 1 7.877 -5.091 -3.616 1.00 0.00 O HETATM 103 C70 UNL 1 7.701 -2.771 -3.346 1.00 0.00 C HETATM 104 O34 UNL 1 6.336 -3.013 -3.533 1.00 0.00 O HETATM 105 C71 UNL 1 7.456 0.830 -1.445 1.00 0.00 C HETATM 106 O35 UNL 1 8.619 0.600 -0.702 1.00 0.00 O HETATM 107 C72 UNL 1 7.040 2.254 -1.154 1.00 0.00 C HETATM 108 O36 UNL 1 6.954 2.545 0.187 1.00 0.00 O HETATM 109 C73 UNL 1 4.612 2.121 2.512 1.00 0.00 C HETATM 110 O37 UNL 1 3.759 2.758 3.457 1.00 0.00 O HETATM 111 C74 UNL 1 5.874 1.829 3.257 1.00 0.00 C HETATM 112 O38 UNL 1 6.223 2.903 4.088 1.00 0.00 O HETATM 113 C75 UNL 1 5.666 0.580 4.115 1.00 0.00 C HETATM 114 O39 UNL 1 6.821 0.232 4.784 1.00 0.00 O HETATM 115 H1 UNL 1 6.689 -4.896 0.709 1.00 0.00 H HETATM 116 H2 UNL 1 5.078 -5.073 1.485 1.00 0.00 H HETATM 117 H3 UNL 1 5.272 -4.059 0.021 1.00 0.00 H HETATM 118 H4 UNL 1 7.231 -0.921 2.551 1.00 0.00 H HETATM 119 H5 UNL 1 6.412 0.108 1.373 1.00 0.00 H HETATM 120 H6 UNL 1 5.209 -1.435 3.751 1.00 0.00 H HETATM 121 H7 UNL 1 2.825 1.263 1.909 1.00 0.00 H HETATM 122 H8 UNL 1 2.358 1.689 0.363 1.00 0.00 H HETATM 123 H9 UNL 1 1.349 0.016 -0.621 1.00 0.00 H HETATM 124 H10 UNL 1 1.568 -3.848 1.506 1.00 0.00 H HETATM 125 H11 UNL 1 3.114 -3.057 2.008 1.00 0.00 H HETATM 126 H12 UNL 1 2.943 -3.959 0.417 1.00 0.00 H HETATM 127 H13 UNL 1 1.824 -0.896 -2.660 1.00 0.00 H HETATM 128 H14 UNL 1 4.591 -1.067 -1.624 1.00 0.00 H HETATM 129 H15 UNL 1 3.652 -2.167 -2.684 1.00 0.00 H HETATM 130 H16 UNL 1 4.476 -0.749 -3.402 1.00 0.00 H HETATM 131 H17 UNL 1 3.323 2.782 -3.259 1.00 0.00 H HETATM 132 H18 UNL 1 -1.288 6.015 -3.823 1.00 0.00 H HETATM 133 H19 UNL 1 0.233 6.156 -2.953 1.00 0.00 H HETATM 134 H20 UNL 1 1.522 6.080 -5.035 1.00 0.00 H HETATM 135 H21 UNL 1 0.012 6.968 -5.397 1.00 0.00 H HETATM 136 H22 UNL 1 2.130 4.823 -6.827 1.00 0.00 H HETATM 137 H23 UNL 1 1.279 6.241 -7.521 1.00 0.00 H HETATM 138 H24 UNL 1 0.869 4.615 -8.163 1.00 0.00 H HETATM 139 H25 UNL 1 -2.067 5.601 -6.223 1.00 0.00 H HETATM 140 H26 UNL 1 -1.414 4.923 -7.817 1.00 0.00 H HETATM 141 H27 UNL 1 -1.056 6.587 -7.269 1.00 0.00 H HETATM 142 H28 UNL 1 0.794 3.006 -5.807 1.00 0.00 H HETATM 143 H29 UNL 1 -0.718 3.134 -6.716 1.00 0.00 H HETATM 144 H30 UNL 1 -1.875 4.177 -4.857 1.00 0.00 H HETATM 145 H31 UNL 1 -0.515 1.222 -6.043 1.00 0.00 H HETATM 146 H32 UNL 1 -0.777 -0.842 -4.221 1.00 0.00 H HETATM 147 H33 UNL 1 -1.516 -0.868 -5.794 1.00 0.00 H HETATM 148 H34 UNL 1 -3.575 -0.413 -5.211 1.00 0.00 H HETATM 149 H35 UNL 1 -3.199 -3.671 -4.208 1.00 0.00 H HETATM 150 H36 UNL 1 -2.544 -2.509 -5.348 1.00 0.00 H HETATM 151 H37 UNL 1 -4.326 -2.612 -5.194 1.00 0.00 H HETATM 152 H38 UNL 1 -2.017 -3.202 -2.936 1.00 0.00 H HETATM 153 H39 UNL 1 -1.417 -1.635 -2.516 1.00 0.00 H HETATM 154 H40 UNL 1 -1.910 -2.252 -0.497 1.00 0.00 H HETATM 155 H41 UNL 1 -3.010 -3.590 -1.041 1.00 0.00 H HETATM 156 H42 UNL 1 -3.850 -0.664 -0.537 1.00 0.00 H HETATM 157 H43 UNL 1 -4.330 -0.310 1.004 1.00 0.00 H HETATM 158 H44 UNL 1 -5.400 0.794 1.725 1.00 0.00 H HETATM 159 H45 UNL 1 -8.854 2.263 2.167 1.00 0.00 H HETATM 160 H46 UNL 1 -5.800 0.778 4.021 1.00 0.00 H HETATM 161 H47 UNL 1 -8.003 -0.885 3.314 1.00 0.00 H HETATM 162 H48 UNL 1 -5.962 -2.258 3.573 1.00 0.00 H HETATM 163 H49 UNL 1 -5.943 -3.224 5.089 1.00 0.00 H HETATM 164 H50 UNL 1 -7.326 -3.133 8.241 1.00 0.00 H HETATM 165 H51 UNL 1 -7.979 -4.549 5.835 1.00 0.00 H HETATM 166 H52 UNL 1 -7.906 -2.810 5.348 1.00 0.00 H HETATM 167 H53 UNL 1 -9.066 -3.412 6.651 1.00 0.00 H HETATM 168 H54 UNL 1 -6.127 -5.135 6.315 1.00 0.00 H HETATM 169 H55 UNL 1 -5.959 -6.258 8.220 1.00 0.00 H HETATM 170 H56 UNL 1 -4.437 -3.716 8.461 1.00 0.00 H HETATM 171 H57 UNL 1 -2.896 -5.241 7.494 1.00 0.00 H HETATM 172 H58 UNL 1 -3.461 -2.572 6.770 1.00 0.00 H HETATM 173 H59 UNL 1 -3.676 -5.049 5.618 1.00 0.00 H HETATM 174 H60 UNL 1 -3.713 -2.363 3.089 1.00 0.00 H HETATM 175 H61 UNL 1 -2.363 -1.855 4.502 1.00 0.00 H HETATM 176 H62 UNL 1 -2.784 1.524 4.160 1.00 0.00 H HETATM 177 H63 UNL 1 -3.059 1.827 7.220 1.00 0.00 H HETATM 178 H64 UNL 1 -4.398 1.841 5.991 1.00 0.00 H HETATM 179 H65 UNL 1 -3.665 3.713 5.160 1.00 0.00 H HETATM 180 H66 UNL 1 -0.737 2.092 6.247 1.00 0.00 H HETATM 181 H67 UNL 1 -1.049 3.264 4.277 1.00 0.00 H HETATM 182 H68 UNL 1 -0.628 -0.381 6.065 1.00 0.00 H HETATM 183 H69 UNL 1 1.170 0.932 4.233 1.00 0.00 H HETATM 184 H70 UNL 1 -0.837 0.378 3.155 1.00 0.00 H HETATM 185 H71 UNL 1 0.784 -1.363 3.874 1.00 0.00 H HETATM 186 H72 UNL 1 -4.889 -4.033 -2.568 1.00 0.00 H HETATM 187 H73 UNL 1 -6.406 -3.778 -1.692 1.00 0.00 H HETATM 188 H74 UNL 1 -4.957 -3.977 -0.712 1.00 0.00 H HETATM 189 H75 UNL 1 -6.485 -0.354 -0.978 1.00 0.00 H HETATM 190 H76 UNL 1 -5.441 -2.163 -3.768 1.00 0.00 H HETATM 191 H77 UNL 1 -6.482 -0.170 -2.933 1.00 0.00 H HETATM 192 H78 UNL 1 -5.570 0.003 -4.407 1.00 0.00 H HETATM 193 H79 UNL 1 -5.212 1.888 -3.036 1.00 0.00 H HETATM 194 H80 UNL 1 -4.441 1.033 -1.737 1.00 0.00 H HETATM 195 H81 UNL 1 -3.077 2.258 -5.480 1.00 0.00 H HETATM 196 H82 UNL 1 -4.655 2.552 -4.583 1.00 0.00 H HETATM 197 H83 UNL 1 -4.393 1.132 -5.592 1.00 0.00 H HETATM 198 H84 UNL 1 -1.944 0.421 -1.460 1.00 0.00 H HETATM 199 H85 UNL 1 -0.952 1.832 -1.367 1.00 0.00 H HETATM 200 H86 UNL 1 -0.490 0.574 -2.471 1.00 0.00 H HETATM 201 H87 UNL 1 -3.362 3.644 -3.141 1.00 0.00 H HETATM 202 H88 UNL 1 -2.976 2.944 -1.568 1.00 0.00 H HETATM 203 H89 UNL 1 -1.899 5.076 -2.313 1.00 0.00 H HETATM 204 H90 UNL 1 -1.640 4.003 -0.445 1.00 0.00 H HETATM 205 H91 UNL 1 3.739 3.169 -1.012 1.00 0.00 H HETATM 206 H92 UNL 1 5.476 3.621 -1.615 1.00 0.00 H HETATM 207 H93 UNL 1 7.018 1.521 -4.709 1.00 0.00 H HETATM 208 H94 UNL 1 9.319 2.393 -3.307 1.00 0.00 H HETATM 209 H95 UNL 1 8.802 2.657 -5.003 1.00 0.00 H HETATM 210 H96 UNL 1 8.356 3.848 -3.672 1.00 0.00 H HETATM 211 H97 UNL 1 8.785 0.563 -3.042 1.00 0.00 H HETATM 212 H98 UNL 1 9.063 -1.145 -3.864 1.00 0.00 H HETATM 213 H99 UNL 1 8.627 -2.224 -6.994 1.00 0.00 H HETATM 214 HA0 UNL 1 9.667 -2.201 -5.493 1.00 0.00 H HETATM 215 HA1 UNL 1 8.794 -4.540 -6.062 1.00 0.00 H HETATM 216 HA2 UNL 1 6.637 -3.242 -6.484 1.00 0.00 H HETATM 217 HA3 UNL 1 9.490 -3.849 -3.761 1.00 0.00 H HETATM 218 HA4 UNL 1 6.874 -5.016 -3.650 1.00 0.00 H HETATM 219 HA5 UNL 1 7.913 -2.812 -2.264 1.00 0.00 H HETATM 220 HA6 UNL 1 5.961 -2.418 -4.211 1.00 0.00 H HETATM 221 HA7 UNL 1 6.626 0.195 -1.050 1.00 0.00 H HETATM 222 HA8 UNL 1 8.731 -0.370 -0.586 1.00 0.00 H HETATM 223 HA9 UNL 1 7.904 2.888 -1.525 1.00 0.00 H HETATM 224 HB0 UNL 1 6.668 3.469 0.300 1.00 0.00 H HETATM 225 HB1 UNL 1 4.794 2.928 1.764 1.00 0.00 H HETATM 226 HB2 UNL 1 4.179 2.784 4.328 1.00 0.00 H HETATM 227 HB3 UNL 1 6.762 1.587 2.640 1.00 0.00 H HETATM 228 HB4 UNL 1 6.698 3.608 3.534 1.00 0.00 H HETATM 229 HB5 UNL 1 4.856 0.706 4.851 1.00 0.00 H HETATM 230 HB6 UNL 1 7.285 1.025 5.144 1.00 0.00 H CONECT 1 2 115 116 117 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 118 119 CONECT 6 7 113 120 CONECT 7 8 CONECT 8 9 109 121 CONECT 9 10 CONECT 10 11 88 122 CONECT 11 12 16 123 CONECT 12 13 CONECT 13 14 15 15 CONECT 14 124 125 126 CONECT 16 17 18 127 CONECT 17 128 129 130 CONECT 18 19 CONECT 19 20 88 131 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 30 86 CONECT 24 25 132 133 CONECT 25 26 134 135 CONECT 26 27 28 29 CONECT 27 136 137 138 CONECT 28 139 140 141 CONECT 29 30 142 143 CONECT 30 31 144 CONECT 31 32 32 83 CONECT 32 33 145 CONECT 33 34 146 147 CONECT 34 35 81 148 CONECT 35 36 37 78 CONECT 36 149 150 151 CONECT 37 38 152 153 CONECT 38 39 154 155 CONECT 39 40 74 156 CONECT 40 41 CONECT 41 42 61 157 CONECT 42 43 CONECT 43 44 47 158 CONECT 44 45 45 46 CONECT 46 159 CONECT 47 48 49 160 CONECT 48 161 CONECT 49 50 61 162 CONECT 50 51 CONECT 51 52 59 163 CONECT 52 53 CONECT 53 54 55 164 CONECT 54 165 166 167 CONECT 55 56 57 168 CONECT 56 169 CONECT 57 58 59 170 CONECT 58 171 CONECT 59 60 172 CONECT 60 173 CONECT 61 62 174 CONECT 62 63 CONECT 63 64 72 175 CONECT 64 65 CONECT 65 66 68 176 CONECT 66 67 177 178 CONECT 67 179 CONECT 68 69 70 180 CONECT 69 181 CONECT 70 71 72 182 CONECT 71 183 CONECT 72 73 184 CONECT 73 185 CONECT 74 75 76 78 CONECT 75 186 187 188 CONECT 76 77 77 189 CONECT 78 79 190 CONECT 79 80 191 192 CONECT 80 81 193 194 CONECT 81 82 83 CONECT 82 195 196 197 CONECT 83 84 85 CONECT 84 198 199 200 CONECT 85 86 201 202 CONECT 86 87 203 CONECT 87 204 CONECT 88 89 205 CONECT 89 90 CONECT 90 91 107 206 CONECT 91 92 CONECT 92 93 94 207 CONECT 93 208 209 210 CONECT 94 95 105 211 CONECT 95 96 CONECT 96 97 103 212 CONECT 97 98 CONECT 98 99 213 214 CONECT 99 100 101 215 CONECT 100 216 CONECT 101 102 103 217 CONECT 102 218 CONECT 103 104 219 CONECT 104 220 CONECT 105 106 107 221 CONECT 106 222 CONECT 107 108 223 CONECT 108 224 CONECT 109 110 111 225 CONECT 110 226 CONECT 111 112 113 227 CONECT 112 228 CONECT 113 114 229 CONECT 114 230 END SMILES for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97) Structure for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)3D Structure for HMDB0036949 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C75H116O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1641.7001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1640.70937397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 299184-61-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(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/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YZXHDUJUOVKVIS-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 | FDB015919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131752106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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