Showing metabocard for Kaempferol 3-triglucoside 7-rhamnoside (HMDB0302974)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-23 22:15:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-23 22:15:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0302974 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Kaempferol 3-triglucoside 7-rhamnoside | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)Mrv0541 02241220392D 64 70 0 0 0 0 999 V2000 -7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 0.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -0.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2625 -1.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5480 -0.7789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5480 0.0461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2625 0.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8349 -2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8349 -3.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1205 -3.6663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4060 -3.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4060 -2.4288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6915 -3.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -4.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -3.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2639 -2.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 -2.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4073 -2.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4073 -3.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6929 -4.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9784 -3.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9784 -2.8413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2639 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 -4.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 -2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 -2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6926 2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6926 1.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9781 1.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2637 1.6961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2637 2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4071 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4071 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 2 0 0 0 0 4 18 1 0 0 0 0 16 19 1 0 0 0 0 2 60 1 0 0 0 0 9 27 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 25 20 1 6 0 0 0 24 28 1 1 0 0 0 23 29 1 6 0 0 0 22 30 1 1 0 0 0 30 31 1 0 0 0 0 37 31 1 1 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 6 0 0 0 35 39 1 1 0 0 0 34 40 1 6 0 0 0 33 41 1 1 0 0 0 41 42 1 0 0 0 0 48 42 1 1 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 6 0 0 0 46 50 1 1 0 0 0 45 51 1 6 0 0 0 44 52 1 1 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 1 0 0 0 58 61 1 6 0 0 0 57 62 1 6 0 0 0 56 63 1 1 0 0 0 55 64 1 6 0 0 0 M END 3D MOL for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)HMDB0302974 RDKit 3D Kaempferol 3-triglucoside 7-rhamnoside 114120 0 0 0 0 0 0 0 0999 V2000 -11.2518 1.4146 3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5327 0.5365 2.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6785 1.2809 1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 0.4448 0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 -0.1449 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -0.0984 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -0.7495 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -0.7379 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -1.3964 3.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -0.0405 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 0.0280 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.5388 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 0.7497 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.7526 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -0.3840 -0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1264 -0.7969 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -2.0731 -0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0526 -2.9280 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -2.5563 1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 -1.3665 2.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3035 -0.6360 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -1.3253 1.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8294 -1.9973 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -1.1373 -0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.1963 -0.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4685 1.1064 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 1.9996 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0157 3.4336 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 4.3357 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6714 1.8553 -1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7593 2.4654 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0395 0.4219 -1.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7359 0.3321 -3.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 -0.4460 -2.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1843 -1.7799 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -2.3267 2.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0003 -2.5198 2.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 -1.7152 3.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2740 -2.4301 4.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -1.4832 3.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1755 -0.2585 4.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.8999 -1.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0312 -3.0813 -1.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -1.3521 -2.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4943 -0.8828 -3.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -0.1950 -2.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 -0.2939 -3.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 1.3820 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 2.1693 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 2.6325 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 3.3558 -3.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.6308 -4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 4.3495 -5.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 3.1599 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 2.4550 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 1.2989 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 0.6314 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 0.5782 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7091 -0.5849 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3008 -0.7141 -1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1279 -0.0667 0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1946 1.2668 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5975 -0.1309 1.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6767 -1.4682 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2686 1.6971 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4436 0.9199 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6459 2.3341 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9884 -0.2524 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4269 1.0838 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.3040 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -1.5683 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -1.2270 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.5758 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -3.9366 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -3.1698 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.7513 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -0.5626 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 -2.4976 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -2.8270 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5326 -0.2394 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 1.8656 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 3.6596 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 3.5860 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 4.1532 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 2.4097 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4697 1.8212 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6578 0.0538 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -0.3110 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 -0.1840 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1588 -1.9438 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -3.3109 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -2.6260 3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 -0.7090 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -2.0209 5.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -2.2657 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 0.4588 3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.1581 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -3.0141 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -2.1755 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -1.6229 -4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 0.7710 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -1.0596 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4530 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 3.7099 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 4.5220 -6.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 3.3739 -4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.1094 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 1.1214 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6860 -1.5707 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9018 -1.6095 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7831 -0.6600 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8643 1.4156 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5768 0.3292 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7477 -2.0295 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 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 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 17 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 13 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 52 54 1 0 54 55 2 0 48 56 1 0 56 57 1 0 57 58 2 0 4 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 2 1 0 58 6 1 0 57 10 1 0 46 15 1 0 55 49 1 0 40 20 1 0 34 25 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 4 69 1 6 7 70 1 0 9 71 1 0 15 72 1 6 17 73 1 6 18 74 1 0 18 75 1 0 20 76 1 1 22 77 1 1 23 78 1 0 23 79 1 0 25 80 1 1 27 81 1 1 28 82 1 0 28 83 1 0 29 84 1 0 30 85 1 6 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 6 35 90 1 0 36 91 1 6 37 92 1 0 38 93 1 1 39 94 1 0 40 95 1 1 41 96 1 0 42 97 1 1 43 98 1 0 44 99 1 6 45100 1 0 46101 1 1 47102 1 0 50103 1 0 51104 1 0 53105 1 0 54106 1 0 55107 1 0 58108 1 0 59109 1 1 60110 1 0 61111 1 6 62112 1 0 63113 1 6 64114 1 0 M END 3D SDF for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)Mrv0541 02241220392D 64 70 0 0 0 0 999 V2000 -7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 0.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -0.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2625 -1.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5480 -0.7789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5480 0.0461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2625 0.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8349 -2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8349 -3.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1205 -3.6663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4060 -3.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4060 -2.4288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6915 -3.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -4.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -3.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5494 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2639 -2.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 -2.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4073 -2.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4073 -3.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6929 -4.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9784 -3.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9784 -2.8413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2639 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 -4.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 -2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8363 -2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6926 2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6926 1.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9781 1.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2637 1.6961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2637 2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4071 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4071 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 2 0 0 0 0 4 18 1 0 0 0 0 16 19 1 0 0 0 0 2 60 1 0 0 0 0 9 27 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 25 20 1 6 0 0 0 24 28 1 1 0 0 0 23 29 1 6 0 0 0 22 30 1 1 0 0 0 30 31 1 0 0 0 0 37 31 1 1 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 6 0 0 0 35 39 1 1 0 0 0 34 40 1 6 0 0 0 33 41 1 1 0 0 0 41 42 1 0 0 0 0 48 42 1 1 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 6 0 0 0 46 50 1 1 0 0 0 45 51 1 6 0 0 0 44 52 1 1 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 1 0 0 0 58 61 1 6 0 0 0 57 62 1 6 0 0 0 56 63 1 1 0 0 0 55 64 1 6 0 0 0 M END > <DATABASE_ID> HMDB0302974 > <DATABASE_NAME> hmdb > <SMILES> C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1 > <INCHI_KEY> CNFGSZGDPBXGDR-SOBISPGZSA-N > <FORMULA> C39H50O25 > <MOLECULAR_WEIGHT> 918.7993 > <EXACT_MASS> 918.26411715 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 86.26063301256211 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one > <ALOGPS_LOGP> -0.84 > <JCHEM_LOGP> -4.604099392333331 > <ALOGPS_LOGS> -1.77 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.737886881129214 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.101975610795188 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786201995914976 > <JCHEM_POLAR_SURFACE_AREA> 403.5900000000001 > <JCHEM_REFRACTIVITY> 202.72190000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.55e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)HMDB0302974 RDKit 3D Kaempferol 3-triglucoside 7-rhamnoside 114120 0 0 0 0 0 0 0 0999 V2000 -11.2518 1.4146 3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5327 0.5365 2.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6785 1.2809 1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 0.4448 0.9995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8567 -0.1449 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -0.0984 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -0.7495 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -0.7379 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -1.3964 3.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -0.0405 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 0.0280 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.5388 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 0.7497 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.7526 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -0.3840 -0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1264 -0.7969 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -2.0731 -0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0526 -2.9280 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -2.5563 1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 -1.3665 2.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3035 -0.6360 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -1.3253 1.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8294 -1.9973 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -1.1373 -0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.1963 -0.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4685 1.1064 -0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 1.9996 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0157 3.4336 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 4.3357 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6714 1.8553 -1.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7593 2.4654 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0395 0.4219 -1.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7359 0.3321 -3.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 -0.4460 -2.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1843 -1.7799 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -2.3267 2.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0003 -2.5198 2.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 -1.7152 3.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2740 -2.4301 4.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -1.4832 3.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1755 -0.2585 4.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.8999 -1.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0312 -3.0813 -1.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -1.3521 -2.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4943 -0.8828 -3.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -0.1950 -2.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 -0.2939 -3.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 1.3820 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 2.1693 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 2.6325 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 3.3558 -3.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.6308 -4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 4.3495 -5.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 3.1599 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 2.4550 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 1.2989 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 0.6314 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 0.5782 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7091 -0.5849 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3008 -0.7141 -1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1279 -0.0667 0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1946 1.2668 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5975 -0.1309 1.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6767 -1.4682 2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2686 1.6971 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4436 0.9199 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6459 2.3341 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9884 -0.2524 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4269 1.0838 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -1.3040 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -1.5683 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -1.2270 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.5758 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -3.9366 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -3.1698 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.7513 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -0.5626 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 -2.4976 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -2.8270 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5326 -0.2394 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 1.8656 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 3.6596 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 3.5860 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 4.1532 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 2.4097 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4697 1.8212 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6578 0.0538 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -0.3110 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 -0.1840 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1588 -1.9438 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -3.3109 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -2.6260 3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 -0.7090 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -2.0209 5.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -2.2657 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 0.4588 3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.1581 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -3.0141 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -2.1755 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -1.6229 -4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 0.7710 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -1.0596 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.4530 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 3.7099 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 4.5220 -6.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 3.3739 -4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.1094 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 1.1214 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6860 -1.5707 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9018 -1.6095 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7831 -0.6600 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8643 1.4156 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5768 0.3292 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7477 -2.0295 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 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 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 17 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 13 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 52 54 1 0 54 55 2 0 48 56 1 0 56 57 1 0 57 58 2 0 4 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 2 1 0 58 6 1 0 57 10 1 0 46 15 1 0 55 49 1 0 40 20 1 0 34 25 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 4 69 1 6 7 70 1 0 9 71 1 0 15 72 1 6 17 73 1 6 18 74 1 0 18 75 1 0 20 76 1 1 22 77 1 1 23 78 1 0 23 79 1 0 25 80 1 1 27 81 1 1 28 82 1 0 28 83 1 0 29 84 1 0 30 85 1 6 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 6 35 90 1 0 36 91 1 6 37 92 1 0 38 93 1 1 39 94 1 0 40 95 1 1 41 96 1 0 42 97 1 1 43 98 1 0 44 99 1 6 45100 1 0 46101 1 1 47102 1 0 50103 1 0 51104 1 0 53105 1 0 54106 1 0 55107 1 0 58108 1 0 59109 1 1 60110 1 0 61111 1 6 62112 1 0 63113 1 6 64114 1 0 M END PDB for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)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 -13.291 5.476 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.625 4.706 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.625 3.166 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.291 2.396 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.957 3.166 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.957 4.706 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -10.624 5.476 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -10.624 2.396 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.290 3.166 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.290 4.706 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.956 5.476 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.623 7.786 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.956 7.016 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.623 4.706 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.289 5.476 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.289 7.016 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -10.624 0.856 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -13.291 0.856 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.955 7.786 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -5.289 0.856 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -9.290 0.086 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.290 -1.454 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.957 -2.224 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.623 -1.454 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.623 0.086 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.957 0.856 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.956 2.396 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -5.289 -2.224 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -7.957 -3.764 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.624 -2.224 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -10.624 -3.764 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -13.292 -3.764 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -14.625 -4.534 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -14.625 -6.074 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -13.292 -6.844 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.958 -6.074 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.958 -4.534 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -10.624 -6.844 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -13.292 -8.384 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -15.959 -6.844 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -15.959 -3.764 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -17.293 -4.534 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -19.960 -4.534 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -21.294 -5.304 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -21.294 -6.844 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -19.960 -7.614 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -18.626 -6.844 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -18.626 -5.304 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -17.293 -7.614 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -19.960 -9.154 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -22.627 -7.614 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -22.627 -4.534 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -23.961 -5.304 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -18.626 5.476 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -19.960 4.706 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -19.960 3.166 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -18.626 2.396 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -17.292 3.166 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -17.292 4.706 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -15.959 5.476 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -15.959 2.396 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -18.626 0.856 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -21.293 2.396 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -21.293 5.476 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 60 CONECT 3 2 4 CONECT 4 3 5 18 CONECT 5 4 6 8 CONECT 6 1 7 5 CONECT 7 6 10 CONECT 8 5 9 17 CONECT 9 8 10 27 CONECT 10 7 9 11 CONECT 11 10 13 14 CONECT 12 13 16 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 12 15 19 CONECT 17 8 CONECT 18 4 CONECT 19 16 CONECT 20 25 CONECT 21 22 26 CONECT 22 21 23 30 CONECT 23 22 24 29 CONECT 24 23 25 28 CONECT 25 24 26 20 CONECT 26 21 25 27 CONECT 27 9 26 CONECT 28 24 CONECT 29 23 CONECT 30 22 31 CONECT 31 30 37 CONECT 32 33 37 CONECT 33 32 34 41 CONECT 34 33 35 40 CONECT 35 34 36 39 CONECT 36 35 37 38 CONECT 37 31 32 36 CONECT 38 36 CONECT 39 35 CONECT 40 34 CONECT 41 33 42 CONECT 42 41 48 CONECT 43 44 48 CONECT 44 43 45 52 CONECT 45 44 46 51 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 42 43 47 CONECT 49 47 CONECT 50 46 CONECT 51 45 CONECT 52 44 53 CONECT 53 52 CONECT 54 55 59 CONECT 55 54 56 64 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 54 60 CONECT 60 2 59 CONECT 61 58 CONECT 62 57 CONECT 63 56 CONECT 64 55 MASTER 0 0 0 0 0 0 0 0 64 0 140 0 END 3D PDB for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)COMPND HMDB0302974 HETATM 1 C1 UNL 1 -11.252 1.415 3.558 1.00 0.00 C HETATM 2 C2 UNL 1 -10.533 0.536 2.567 1.00 0.00 C HETATM 3 O1 UNL 1 -9.678 1.281 1.750 1.00 0.00 O HETATM 4 C3 UNL 1 -8.847 0.445 0.999 1.00 0.00 C HETATM 5 O2 UNL 1 -7.857 -0.145 1.756 1.00 0.00 O HETATM 6 C4 UNL 1 -6.480 -0.098 1.568 1.00 0.00 C HETATM 7 C5 UNL 1 -5.638 -0.749 2.440 1.00 0.00 C HETATM 8 C6 UNL 1 -4.242 -0.738 2.297 1.00 0.00 C HETATM 9 O3 UNL 1 -3.469 -1.396 3.186 1.00 0.00 O HETATM 10 C7 UNL 1 -3.722 -0.041 1.235 1.00 0.00 C HETATM 11 C8 UNL 1 -2.378 0.028 1.001 1.00 0.00 C HETATM 12 O4 UNL 1 -1.552 -0.539 1.748 1.00 0.00 O HETATM 13 C9 UNL 1 -1.881 0.750 -0.104 1.00 0.00 C HETATM 14 O5 UNL 1 -0.495 0.753 -0.265 1.00 0.00 O HETATM 15 C10 UNL 1 0.152 -0.384 -0.833 1.00 0.00 C HETATM 16 O6 UNL 1 1.126 -0.797 0.111 1.00 0.00 O HETATM 17 C11 UNL 1 1.501 -2.073 -0.250 1.00 0.00 C HETATM 18 C12 UNL 1 2.053 -2.928 0.826 1.00 0.00 C HETATM 19 O7 UNL 1 3.193 -2.556 1.443 1.00 0.00 O HETATM 20 C13 UNL 1 3.275 -1.367 2.085 1.00 0.00 C HETATM 21 O8 UNL 1 4.304 -0.636 1.479 1.00 0.00 O HETATM 22 C14 UNL 1 5.514 -1.325 1.476 1.00 0.00 C HETATM 23 C15 UNL 1 5.829 -1.997 0.172 1.00 0.00 C HETATM 24 O9 UNL 1 5.936 -1.137 -0.903 1.00 0.00 O HETATM 25 C16 UNL 1 6.935 -0.196 -0.814 1.00 0.00 C HETATM 26 O10 UNL 1 6.468 1.106 -0.971 1.00 0.00 O HETATM 27 C17 UNL 1 7.490 2.000 -0.747 1.00 0.00 C HETATM 28 C18 UNL 1 7.016 3.434 -0.863 1.00 0.00 C HETATM 29 O11 UNL 1 8.045 4.336 -0.641 1.00 0.00 O HETATM 30 C19 UNL 1 8.671 1.855 -1.658 1.00 0.00 C HETATM 31 O12 UNL 1 9.759 2.465 -1.037 1.00 0.00 O HETATM 32 C20 UNL 1 9.040 0.422 -1.951 1.00 0.00 C HETATM 33 O13 UNL 1 9.736 0.332 -3.161 1.00 0.00 O HETATM 34 C21 UNL 1 7.831 -0.446 -2.043 1.00 0.00 C HETATM 35 O14 UNL 1 8.184 -1.780 -2.126 1.00 0.00 O HETATM 36 C22 UNL 1 5.632 -2.327 2.609 1.00 0.00 C HETATM 37 O15 UNL 1 7.000 -2.520 2.841 1.00 0.00 O HETATM 38 C23 UNL 1 5.038 -1.715 3.833 1.00 0.00 C HETATM 39 O16 UNL 1 5.274 -2.430 4.998 1.00 0.00 O HETATM 40 C24 UNL 1 3.576 -1.483 3.570 1.00 0.00 C HETATM 41 O17 UNL 1 3.176 -0.259 4.147 1.00 0.00 O HETATM 42 C25 UNL 1 2.450 -1.900 -1.425 1.00 0.00 C HETATM 43 O18 UNL 1 3.031 -3.081 -1.818 1.00 0.00 O HETATM 44 C26 UNL 1 1.639 -1.352 -2.565 1.00 0.00 C HETATM 45 O19 UNL 1 2.494 -0.883 -3.560 1.00 0.00 O HETATM 46 C27 UNL 1 0.727 -0.195 -2.187 1.00 0.00 C HETATM 47 O20 UNL 1 -0.357 -0.294 -3.109 1.00 0.00 O HETATM 48 C28 UNL 1 -2.733 1.382 -0.931 1.00 0.00 C HETATM 49 C29 UNL 1 -2.325 2.169 -2.092 1.00 0.00 C HETATM 50 C30 UNL 1 -1.080 2.632 -2.358 1.00 0.00 C HETATM 51 C31 UNL 1 -0.802 3.356 -3.523 1.00 0.00 C HETATM 52 C32 UNL 1 -1.780 3.631 -4.451 1.00 0.00 C HETATM 53 O21 UNL 1 -1.502 4.350 -5.607 1.00 0.00 O HETATM 54 C33 UNL 1 -3.040 3.160 -4.176 1.00 0.00 C HETATM 55 C34 UNL 1 -3.315 2.455 -3.044 1.00 0.00 C HETATM 56 O22 UNL 1 -4.053 1.299 -0.686 1.00 0.00 O HETATM 57 C35 UNL 1 -4.540 0.631 0.331 1.00 0.00 C HETATM 58 C36 UNL 1 -5.915 0.578 0.532 1.00 0.00 C HETATM 59 C37 UNL 1 -9.709 -0.585 0.268 1.00 0.00 C HETATM 60 O23 UNL 1 -9.301 -0.714 -1.061 1.00 0.00 O HETATM 61 C38 UNL 1 -11.128 -0.067 0.263 1.00 0.00 C HETATM 62 O24 UNL 1 -11.195 1.267 -0.125 1.00 0.00 O HETATM 63 C39 UNL 1 -11.597 -0.131 1.715 1.00 0.00 C HETATM 64 O25 UNL 1 -11.677 -1.468 2.057 1.00 0.00 O HETATM 65 H1 UNL 1 -12.269 1.697 3.179 1.00 0.00 H HETATM 66 H2 UNL 1 -11.444 0.920 4.534 1.00 0.00 H HETATM 67 H3 UNL 1 -10.646 2.334 3.770 1.00 0.00 H HETATM 68 H4 UNL 1 -9.988 -0.252 3.117 1.00 0.00 H HETATM 69 H5 UNL 1 -8.427 1.084 0.201 1.00 0.00 H HETATM 70 H6 UNL 1 -6.041 -1.304 3.284 1.00 0.00 H HETATM 71 H7 UNL 1 -2.540 -1.568 3.353 1.00 0.00 H HETATM 72 H8 UNL 1 -0.603 -1.227 -0.938 1.00 0.00 H HETATM 73 H9 UNL 1 0.602 -2.576 -0.675 1.00 0.00 H HETATM 74 H10 UNL 1 2.269 -3.937 0.345 1.00 0.00 H HETATM 75 H11 UNL 1 1.209 -3.170 1.518 1.00 0.00 H HETATM 76 H12 UNL 1 2.359 -0.751 2.027 1.00 0.00 H HETATM 77 H13 UNL 1 6.297 -0.563 1.669 1.00 0.00 H HETATM 78 H14 UNL 1 6.826 -2.498 0.309 1.00 0.00 H HETATM 79 H15 UNL 1 5.117 -2.827 -0.058 1.00 0.00 H HETATM 80 H16 UNL 1 7.533 -0.239 0.104 1.00 0.00 H HETATM 81 H17 UNL 1 7.847 1.866 0.304 1.00 0.00 H HETATM 82 H18 UNL 1 6.558 3.660 -1.832 1.00 0.00 H HETATM 83 H19 UNL 1 6.260 3.586 -0.074 1.00 0.00 H HETATM 84 H20 UNL 1 8.590 4.153 0.149 1.00 0.00 H HETATM 85 H21 UNL 1 8.462 2.410 -2.594 1.00 0.00 H HETATM 86 H22 UNL 1 10.470 1.821 -0.809 1.00 0.00 H HETATM 87 H23 UNL 1 9.658 0.054 -1.100 1.00 0.00 H HETATM 88 H24 UNL 1 10.486 -0.311 -3.071 1.00 0.00 H HETATM 89 H25 UNL 1 7.181 -0.184 -2.908 1.00 0.00 H HETATM 90 H26 UNL 1 9.159 -1.944 -2.072 1.00 0.00 H HETATM 91 H27 UNL 1 5.209 -3.311 2.348 1.00 0.00 H HETATM 92 H28 UNL 1 7.201 -2.626 3.786 1.00 0.00 H HETATM 93 H29 UNL 1 5.531 -0.709 3.968 1.00 0.00 H HETATM 94 H30 UNL 1 5.926 -2.021 5.605 1.00 0.00 H HETATM 95 H31 UNL 1 2.980 -2.266 4.031 1.00 0.00 H HETATM 96 H32 UNL 1 3.129 0.459 3.455 1.00 0.00 H HETATM 97 H33 UNL 1 3.235 -1.158 -1.211 1.00 0.00 H HETATM 98 H34 UNL 1 3.291 -3.014 -2.772 1.00 0.00 H HETATM 99 H35 UNL 1 0.991 -2.176 -2.926 1.00 0.00 H HETATM 100 H36 UNL 1 2.736 -1.623 -4.179 1.00 0.00 H HETATM 101 H37 UNL 1 1.245 0.771 -2.264 1.00 0.00 H HETATM 102 H38 UNL 1 -0.879 -1.060 -2.786 1.00 0.00 H HETATM 103 H39 UNL 1 -0.286 2.453 -1.642 1.00 0.00 H HETATM 104 H40 UNL 1 0.223 3.710 -3.696 1.00 0.00 H HETATM 105 H41 UNL 1 -2.258 4.522 -6.252 1.00 0.00 H HETATM 106 H42 UNL 1 -3.830 3.374 -4.911 1.00 0.00 H HETATM 107 H43 UNL 1 -4.320 2.109 -2.881 1.00 0.00 H HETATM 108 H44 UNL 1 -6.509 1.121 -0.206 1.00 0.00 H HETATM 109 H45 UNL 1 -9.686 -1.571 0.780 1.00 0.00 H HETATM 110 H46 UNL 1 -8.902 -1.609 -1.236 1.00 0.00 H HETATM 111 H47 UNL 1 -11.783 -0.660 -0.402 1.00 0.00 H HETATM 112 H48 UNL 1 -11.864 1.416 -0.841 1.00 0.00 H HETATM 113 H49 UNL 1 -12.577 0.329 1.840 1.00 0.00 H HETATM 114 H50 UNL 1 -11.748 -2.030 1.245 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 63 68 CONECT 3 4 CONECT 4 5 59 69 CONECT 5 6 CONECT 6 7 7 58 CONECT 7 8 70 CONECT 8 9 10 10 CONECT 9 71 CONECT 10 11 57 CONECT 11 12 12 13 CONECT 13 14 48 48 CONECT 14 15 CONECT 15 16 46 72 CONECT 16 17 CONECT 17 18 42 73 CONECT 18 19 74 75 CONECT 19 20 CONECT 20 21 40 76 CONECT 21 22 CONECT 22 23 36 77 CONECT 23 24 78 79 CONECT 24 25 CONECT 25 26 34 80 CONECT 26 27 CONECT 27 28 30 81 CONECT 28 29 82 83 CONECT 29 84 CONECT 30 31 32 85 CONECT 31 86 CONECT 32 33 34 87 CONECT 33 88 CONECT 34 35 89 CONECT 35 90 CONECT 36 37 38 91 CONECT 37 92 CONECT 38 39 40 93 CONECT 39 94 CONECT 40 41 95 CONECT 41 96 CONECT 42 43 44 97 CONECT 43 98 CONECT 44 45 46 99 CONECT 45 100 CONECT 46 47 101 CONECT 47 102 CONECT 48 49 56 CONECT 49 50 50 55 CONECT 50 51 103 CONECT 51 52 52 104 CONECT 52 53 54 CONECT 53 105 CONECT 54 55 55 106 CONECT 55 107 CONECT 56 57 CONECT 57 58 58 CONECT 58 108 CONECT 59 60 61 109 CONECT 60 110 CONECT 61 62 63 111 CONECT 62 112 CONECT 63 64 113 CONECT 64 114 END SMILES for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O INCHI for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside)InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1 3D Structure for HMDB0302974 (Kaempferol 3-triglucoside 7-rhamnoside) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H50O25 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 918.7993 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 918.26411715 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CNFGSZGDPBXGDR-SOBISPGZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Flavonoid-7-O-glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB007118 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 59696423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available |