Showing metabocard for Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside (HMDB0303152)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-23 23:41:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-23 23:41:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0303152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | {[(2R,3R,4R,5R)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on {[(2R,3R,4R,5R)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)Mrv0541 02241220382D 67 73 0 0 0 0 999 V2000 -5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5875 -12.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5209 -13.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1997 -14.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9451 -13.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0118 -12.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3330 -12.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9087 -12.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9754 -11.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3634 -10.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 -11.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6239 -14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7573 -12.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1329 -14.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4987 -13.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8117 -15.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 -8.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -9.1721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7811 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1468 -9.0846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4526 -8.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0124 -7.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -9.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -10.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 -9.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -5.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -6.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3862 -7.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5732 -7.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2877 -6.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8153 -5.7930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5298 -5.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -7.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -8.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -6.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -3.5930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 -3.6461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1568 -2.9597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5225 -2.2201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3458 -2.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7114 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -4.2794 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 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 4 20 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 12 19 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 9 63 1 0 0 0 0 23 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 1 0 0 0 40 43 1 6 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 30 1 0 0 0 0 56 42 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 50 53 1 6 0 0 0 49 54 1 1 0 0 0 48 55 1 6 0 0 0 47 56 1 1 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 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 62 63 1 1 0 0 0 61 64 1 6 0 0 0 60 65 1 1 0 0 0 59 66 1 1 0 0 0 58 67 1 1 0 0 0 67 52 1 0 0 0 0 M CHG 1 7 1 M END 3D MOL for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)HMDB0303152 RDKit 3D Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside 116122 0 0 0 0 0 0 0 0999 V2000 14.2120 1.0228 -3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7394 0.4177 -2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1640 -0.1373 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8089 0.0072 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 -0.5366 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 -0.4096 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 0.2477 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 0.4138 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -0.0898 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 1.1278 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 1.3085 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 2.2646 -2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4862 2.2777 -2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 2.8585 -1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6278 1.8541 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 1.7156 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.6589 0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5751 0.4288 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -0.5931 1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5182 -0.7246 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -0.6875 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -1.0268 2.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4414 -0.2126 1.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 -0.4484 1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6708 -0.1425 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7814 0.1569 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9226 0.3202 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1373 0.6402 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2090 0.7857 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 0.6106 3.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4238 1.1107 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6048 1.2844 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8233 1.6104 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5452 1.1391 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3068 0.8151 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2688 0.6589 -1.2817 O 0 0 0 0 0 3 0 0 0 0 0 0 -9.0374 0.3462 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0376 0.2242 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -0.1855 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8281 -0.2257 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 0.1286 -4.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 0.0736 -5.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 0.5379 -4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8237 0.9003 -5.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 0.5733 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -1.8668 2.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0543 -1.8452 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1315 -2.8943 1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5934 -3.4781 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -2.4147 1.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4523 -2.3512 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.9324 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4948 -2.7993 2.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -1.7833 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7050 -1.9292 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -0.5794 0.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3400 -0.8212 1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 3.8583 -0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4053 5.1371 -0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 3.7112 -1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2694 3.6953 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9328 -1.3531 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2701 -1.5644 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0888 -2.3554 1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7365 -3.0638 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8722 -0.9747 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2347 -1.1851 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 0.4061 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4151 1.7025 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0569 1.7617 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2498 0.6621 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2864 -0.8354 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 0.6772 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.6459 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.3194 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 2.1335 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 3.3249 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 1.3555 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 2.6843 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.0820 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -0.4255 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -1.4341 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 0.2872 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -1.1504 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0430 0.1719 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7977 0.1835 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2926 0.3632 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3036 1.2501 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4667 0.8823 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6565 1.2764 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -0.4920 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -0.5387 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 0.3140 -6.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8055 1.2131 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3789 0.9054 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1023 -2.1632 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7256 -2.6979 4.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 -3.7664 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 -2.8496 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -3.1190 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 -3.1229 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -2.3549 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -3.6017 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.6726 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -1.0810 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.4210 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 0.0934 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.6931 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 5.5391 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 4.4389 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 3.4696 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4591 -1.8256 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5631 -3.0691 3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8163 -2.6231 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 -4.1444 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8236 -1.7584 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 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 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 2 0 24 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 19 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 14 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 5 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 2 0 66 67 1 0 66 3 1 0 60 12 1 0 56 17 1 0 50 22 1 0 37 26 1 0 45 38 1 0 35 28 1 0 1 68 1 0 1 69 1 0 1 70 1 0 4 71 1 0 6 72 1 0 7 73 1 0 11 74 1 0 11 75 1 0 12 76 1 6 14 77 1 6 16 78 1 0 16 79 1 0 17 80 1 1 19 81 1 1 21 82 1 0 21 83 1 0 22 84 1 1 24 85 1 1 27 86 1 0 30 87 1 0 31 88 1 0 33 89 1 0 34 90 1 0 39 91 1 0 40 92 1 0 42 93 1 0 44 94 1 0 45 95 1 0 46 96 1 1 47 97 1 0 48 98 1 1 49 99 1 0 50100 1 1 51101 1 0 52102 1 6 53103 1 0 54104 1 1 55105 1 0 56106 1 6 57107 1 0 58108 1 1 59109 1 0 60110 1 6 61111 1 0 62112 1 0 65113 1 0 65114 1 0 65115 1 0 67116 1 0 M CHG 1 36 1 M END 3D SDF for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)Mrv0541 02241220382D 67 73 0 0 0 0 999 V2000 -5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5875 -12.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5209 -13.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1997 -14.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9451 -13.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0118 -12.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3330 -12.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9087 -12.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9754 -11.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3634 -10.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 -11.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6239 -14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7573 -12.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1329 -14.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4987 -13.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8117 -15.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 -8.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -9.1721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7811 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1468 -9.0846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4526 -8.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0124 -7.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -9.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -10.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 -9.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -5.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -6.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3862 -7.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5732 -7.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2877 -6.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8153 -5.7930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5298 -5.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -7.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -8.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -6.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -3.5930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 -3.6461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1568 -2.9597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5225 -2.2201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3458 -2.1670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7114 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -4.2794 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 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 4 20 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 12 19 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 9 63 1 0 0 0 0 23 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 1 0 0 0 40 43 1 6 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 30 1 0 0 0 0 56 42 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 50 53 1 6 0 0 0 49 54 1 1 0 0 0 48 55 1 6 0 0 0 47 56 1 1 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 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 62 63 1 1 0 0 0 61 64 1 6 0 0 0 60 65 1 1 0 0 0 59 66 1 1 0 0 0 58 67 1 1 0 0 0 67 52 1 0 0 0 0 M CHG 1 7 1 M END > <DATABASE_ID> HMDB0303152 > <DATABASE_NAME> hmdb > <SMILES> COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O > <INCHI_IDENTIFIER> InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 > <INCHI_KEY> LMVOIAASLVOPSW-BFROKHPDSA-O > <FORMULA> C43H49O24 > <MOLECULAR_WEIGHT> 949.8348 > <EXACT_MASS> 949.261377496 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 92.76393373285022 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > <ALOGPS_LOGP> 1.92 > <JCHEM_LOGP> -0.26560000000000294 > <ALOGPS_LOGS> -3.49 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.452134679391296 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.387783074053209 > <JCHEM_PKA_STRONGEST_BASIC> -3.94734966186621 > <JCHEM_POLAR_SURFACE_AREA> 376.27000000000004 > <JCHEM_REFRACTIVITY> 229.59660000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.17e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)HMDB0303152 RDKit 3D Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside 116122 0 0 0 0 0 0 0 0999 V2000 14.2120 1.0228 -3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7394 0.4177 -2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1640 -0.1373 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8089 0.0072 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 -0.5366 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 -0.4096 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9253 0.2477 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 0.4138 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -0.0898 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 1.1278 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 1.3085 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 2.2646 -2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4862 2.2777 -2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 2.8585 -1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6278 1.8541 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 1.7156 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.6589 0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5751 0.4288 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -0.5931 1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5182 -0.7246 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -0.6875 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -1.0268 2.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4414 -0.2126 1.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 -0.4484 1.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6708 -0.1425 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7814 0.1569 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9226 0.3202 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1373 0.6402 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2090 0.7857 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 0.6106 3.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4238 1.1107 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6048 1.2844 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8233 1.6104 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5452 1.1391 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3068 0.8151 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2688 0.6589 -1.2817 O 0 0 0 0 0 3 0 0 0 0 0 0 -9.0374 0.3462 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0376 0.2242 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -0.1855 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8281 -0.2257 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 0.1286 -4.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 0.0736 -5.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 0.5379 -4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8237 0.9003 -5.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 0.5733 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -1.8668 2.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0543 -1.8452 3.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1315 -2.8943 1.9707 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5934 -3.4781 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -2.4147 1.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4523 -2.3512 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.9324 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4948 -2.7993 2.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -1.7833 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7050 -1.9292 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -0.5794 0.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3400 -0.8212 1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 3.8583 -0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4053 5.1371 -0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 3.7112 -1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2694 3.6953 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9328 -1.3531 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2701 -1.5644 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0888 -2.3554 1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7365 -3.0638 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8722 -0.9747 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2347 -1.1851 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 0.4061 -4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4151 1.7025 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0569 1.7617 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2498 0.6621 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2864 -0.8354 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 0.6772 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.6459 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.3194 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 2.1335 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 3.3249 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 1.3555 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 2.6843 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.0820 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -0.4255 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -1.4341 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 0.2872 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -1.1504 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0430 0.1719 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7977 0.1835 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2926 0.3632 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3036 1.2501 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4667 0.8823 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6565 1.2764 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -0.4920 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -0.5387 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 0.3140 -6.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8055 1.2131 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3789 0.9054 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1023 -2.1632 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7256 -2.6979 4.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 -3.7664 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 -2.8496 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -3.1190 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 -3.1229 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -2.3549 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -3.6017 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.6726 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -1.0810 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.4210 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 0.0934 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.6931 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 5.5391 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 4.4389 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 3.4696 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4591 -1.8256 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5631 -3.0691 3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8163 -2.6231 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 -4.1444 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8236 -1.7584 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 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 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 2 0 24 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 19 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 14 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 5 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 2 0 66 67 1 0 66 3 1 0 60 12 1 0 56 17 1 0 50 22 1 0 37 26 1 0 45 38 1 0 35 28 1 0 1 68 1 0 1 69 1 0 1 70 1 0 4 71 1 0 6 72 1 0 7 73 1 0 11 74 1 0 11 75 1 0 12 76 1 6 14 77 1 6 16 78 1 0 16 79 1 0 17 80 1 1 19 81 1 1 21 82 1 0 21 83 1 0 22 84 1 1 24 85 1 1 27 86 1 0 30 87 1 0 31 88 1 0 33 89 1 0 34 90 1 0 39 91 1 0 40 92 1 0 42 93 1 0 44 94 1 0 45 95 1 0 46 96 1 1 47 97 1 0 48 98 1 1 49 99 1 0 50100 1 1 51101 1 0 52102 1 6 53103 1 0 54104 1 1 55105 1 0 56106 1 6 57107 1 0 58108 1 1 59109 1 0 60110 1 6 61111 1 0 62112 1 0 65113 1 0 65114 1 0 65115 1 0 67116 1 0 M CHG 1 36 1 M END PDB for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)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 -10.396 0.415 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.730 -0.355 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.730 -1.895 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.396 -2.665 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.062 -1.895 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.062 -0.355 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.729 0.415 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 -7.729 -2.665 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.395 -1.895 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.395 -0.355 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.061 0.415 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.728 2.725 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.061 1.955 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.728 -0.355 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.394 0.415 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.394 1.955 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.060 2.725 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -13.063 0.415 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.728 4.265 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -10.396 -4.205 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -16.030 -24.037 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -15.906 -25.571 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -17.173 -26.447 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -18.564 -25.787 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -18.689 -24.252 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -17.422 -23.377 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -14.763 -23.161 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -14.887 -21.626 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.621 -20.751 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -13.745 -19.216 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -12.229 -21.411 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -19.831 -26.663 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -20.080 -23.592 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -17.048 -27.982 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -21.464 -24.621 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -18.315 -28.857 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -11.715 -15.628 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -12.094 -17.121 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.791 -17.943 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.607 -16.958 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.178 -15.528 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -9.356 -14.225 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -8.115 -17.337 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.691 -19.479 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -13.524 -17.692 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.773 -11.075 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.306 -12.519 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.321 -13.703 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.803 -13.442 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.270 -11.998 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.255 -10.814 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.722 -9.369 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -2.753 -11.737 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -3.818 -14.626 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -6.854 -15.148 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.824 -12.780 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.233 -5.327 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.551 -6.707 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.014 -6.806 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.159 -5.525 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.842 -4.144 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.379 -4.045 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.061 -2.664 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -1.988 -2.863 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.623 -5.624 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.331 -8.186 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.405 -7.988 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 18 CONECT 3 2 4 CONECT 4 3 5 20 CONECT 5 4 6 8 CONECT 6 1 7 5 CONECT 7 6 10 CONECT 8 5 9 CONECT 9 8 10 63 CONECT 10 7 9 11 CONECT 11 10 13 14 CONECT 12 13 16 19 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 12 15 17 CONECT 17 16 CONECT 18 2 CONECT 19 12 CONECT 20 4 CONECT 21 22 26 27 CONECT 22 21 23 CONECT 23 22 24 34 CONECT 24 23 25 32 CONECT 25 24 26 33 CONECT 26 25 21 CONECT 27 21 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 45 CONECT 31 29 CONECT 32 24 CONECT 33 25 35 CONECT 34 23 36 CONECT 35 33 CONECT 36 34 CONECT 37 38 41 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 43 CONECT 41 40 37 42 CONECT 42 41 56 CONECT 43 40 CONECT 44 39 CONECT 45 38 30 CONECT 46 47 51 CONECT 47 46 48 56 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 53 CONECT 51 46 50 52 CONECT 52 51 67 CONECT 53 50 CONECT 54 49 CONECT 55 48 CONECT 56 42 47 CONECT 57 58 62 CONECT 58 57 59 67 CONECT 59 58 60 66 CONECT 60 59 61 65 CONECT 61 60 62 64 CONECT 62 57 61 63 CONECT 63 9 62 CONECT 64 61 CONECT 65 60 CONECT 66 59 CONECT 67 58 52 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END 3D PDB for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)COMPND HMDB0303152 HETATM 1 C1 UNL 1 14.212 1.023 -3.263 1.00 0.00 C HETATM 2 O1 UNL 1 13.739 0.418 -2.219 1.00 0.00 O HETATM 3 C2 UNL 1 13.164 -0.137 -1.204 1.00 0.00 C HETATM 4 C3 UNL 1 11.809 0.007 -0.868 1.00 0.00 C HETATM 5 C4 UNL 1 11.149 -0.537 0.160 1.00 0.00 C HETATM 6 C5 UNL 1 9.710 -0.410 0.454 1.00 0.00 C HETATM 7 C6 UNL 1 8.925 0.248 -0.375 1.00 0.00 C HETATM 8 C7 UNL 1 7.467 0.414 -0.149 1.00 0.00 C HETATM 9 O2 UNL 1 6.928 -0.090 0.835 1.00 0.00 O HETATM 10 O3 UNL 1 6.712 1.128 -1.054 1.00 0.00 O HETATM 11 C8 UNL 1 5.328 1.309 -1.008 1.00 0.00 C HETATM 12 C9 UNL 1 4.848 2.265 -2.101 1.00 0.00 C HETATM 13 O4 UNL 1 3.486 2.278 -2.232 1.00 0.00 O HETATM 14 C10 UNL 1 2.956 2.858 -1.085 1.00 0.00 C HETATM 15 O5 UNL 1 2.628 1.854 -0.158 1.00 0.00 O HETATM 16 C11 UNL 1 1.239 1.716 -0.149 1.00 0.00 C HETATM 17 C12 UNL 1 0.753 0.659 0.811 1.00 0.00 C HETATM 18 O6 UNL 1 -0.575 0.429 0.737 1.00 0.00 O HETATM 19 C13 UNL 1 -1.110 -0.593 1.433 1.00 0.00 C HETATM 20 O7 UNL 1 -2.518 -0.725 1.278 1.00 0.00 O HETATM 21 C14 UNL 1 -3.161 -0.688 2.483 1.00 0.00 C HETATM 22 C15 UNL 1 -4.635 -1.027 2.415 1.00 0.00 C HETATM 23 O8 UNL 1 -5.441 -0.213 1.717 1.00 0.00 O HETATM 24 C16 UNL 1 -6.774 -0.448 1.954 1.00 0.00 C HETATM 25 O9 UNL 1 -7.671 -0.143 1.010 1.00 0.00 O HETATM 26 C17 UNL 1 -8.781 0.157 0.455 1.00 0.00 C HETATM 27 C18 UNL 1 -9.923 0.320 1.333 1.00 0.00 C HETATM 28 C19 UNL 1 -11.137 0.640 0.809 1.00 0.00 C HETATM 29 C20 UNL 1 -12.209 0.786 1.725 1.00 0.00 C HETATM 30 O10 UNL 1 -12.035 0.611 3.061 1.00 0.00 O HETATM 31 C21 UNL 1 -13.424 1.111 1.162 1.00 0.00 C HETATM 32 C22 UNL 1 -13.605 1.284 -0.172 1.00 0.00 C HETATM 33 O11 UNL 1 -14.823 1.610 -0.774 1.00 0.00 O HETATM 34 C23 UNL 1 -12.545 1.139 -1.057 1.00 0.00 C HETATM 35 C24 UNL 1 -11.307 0.815 -0.553 1.00 0.00 C HETATM 36 O12 UNL 1 -10.269 0.659 -1.282 1.00 0.00 O1+ HETATM 37 C25 UNL 1 -9.037 0.346 -0.874 1.00 0.00 C HETATM 38 C26 UNL 1 -8.038 0.224 -1.893 1.00 0.00 C HETATM 39 C27 UNL 1 -6.718 -0.186 -1.707 1.00 0.00 C HETATM 40 C28 UNL 1 -5.828 -0.226 -2.747 1.00 0.00 C HETATM 41 C29 UNL 1 -6.163 0.129 -4.044 1.00 0.00 C HETATM 42 O13 UNL 1 -5.241 0.074 -5.071 1.00 0.00 O HETATM 43 C30 UNL 1 -7.466 0.538 -4.253 1.00 0.00 C HETATM 44 O14 UNL 1 -7.824 0.900 -5.549 1.00 0.00 O HETATM 45 C31 UNL 1 -8.343 0.573 -3.201 1.00 0.00 C HETATM 46 C32 UNL 1 -7.080 -1.867 2.461 1.00 0.00 C HETATM 47 O15 UNL 1 -7.054 -1.845 3.842 1.00 0.00 O HETATM 48 C33 UNL 1 -6.131 -2.894 1.971 1.00 0.00 C HETATM 49 O16 UNL 1 -6.593 -3.478 0.766 1.00 0.00 O HETATM 50 C34 UNL 1 -4.750 -2.415 1.751 1.00 0.00 C HETATM 51 O17 UNL 1 -4.452 -2.351 0.395 1.00 0.00 O HETATM 52 C35 UNL 1 -0.499 -1.932 1.039 1.00 0.00 C HETATM 53 O18 UNL 1 -0.495 -2.799 2.135 1.00 0.00 O HETATM 54 C36 UNL 1 0.790 -1.783 0.364 1.00 0.00 C HETATM 55 O19 UNL 1 0.705 -1.929 -1.041 1.00 0.00 O HETATM 56 C37 UNL 1 1.610 -0.579 0.727 1.00 0.00 C HETATM 57 O20 UNL 1 2.340 -0.821 1.903 1.00 0.00 O HETATM 58 C38 UNL 1 3.919 3.858 -0.608 1.00 0.00 C HETATM 59 O21 UNL 1 3.405 5.137 -0.743 1.00 0.00 O HETATM 60 C39 UNL 1 5.076 3.711 -1.592 1.00 0.00 C HETATM 61 O22 UNL 1 6.269 3.695 -0.841 1.00 0.00 O HETATM 62 C40 UNL 1 11.933 -1.353 1.006 1.00 0.00 C HETATM 63 C41 UNL 1 13.270 -1.564 0.772 1.00 0.00 C HETATM 64 O23 UNL 1 14.089 -2.355 1.563 1.00 0.00 O HETATM 65 C42 UNL 1 13.736 -3.064 2.697 1.00 0.00 C HETATM 66 C43 UNL 1 13.872 -0.975 -0.303 1.00 0.00 C HETATM 67 O24 UNL 1 15.235 -1.185 -0.554 1.00 0.00 O HETATM 68 H1 UNL 1 14.555 0.406 -4.148 1.00 0.00 H HETATM 69 H2 UNL 1 13.415 1.702 -3.736 1.00 0.00 H HETATM 70 H3 UNL 1 15.057 1.762 -3.113 1.00 0.00 H HETATM 71 H4 UNL 1 11.250 0.662 -1.559 1.00 0.00 H HETATM 72 H5 UNL 1 9.286 -0.835 1.334 1.00 0.00 H HETATM 73 H6 UNL 1 9.366 0.677 -1.257 1.00 0.00 H HETATM 74 H7 UNL 1 4.968 1.646 -0.020 1.00 0.00 H HETATM 75 H8 UNL 1 4.840 0.319 -1.201 1.00 0.00 H HETATM 76 H9 UNL 1 5.365 2.134 -3.052 1.00 0.00 H HETATM 77 H10 UNL 1 1.975 3.325 -1.428 1.00 0.00 H HETATM 78 H11 UNL 1 0.962 1.356 -1.179 1.00 0.00 H HETATM 79 H12 UNL 1 0.718 2.684 -0.035 1.00 0.00 H HETATM 80 H13 UNL 1 0.944 1.082 1.853 1.00 0.00 H HETATM 81 H14 UNL 1 -0.986 -0.425 2.525 1.00 0.00 H HETATM 82 H15 UNL 1 -2.680 -1.434 3.139 1.00 0.00 H HETATM 83 H16 UNL 1 -3.090 0.287 3.006 1.00 0.00 H HETATM 84 H17 UNL 1 -4.972 -1.150 3.450 1.00 0.00 H HETATM 85 H18 UNL 1 -7.043 0.172 2.886 1.00 0.00 H HETATM 86 H19 UNL 1 -9.798 0.183 2.375 1.00 0.00 H HETATM 87 H20 UNL 1 -11.293 0.363 3.621 1.00 0.00 H HETATM 88 H21 UNL 1 -14.304 1.250 1.824 1.00 0.00 H HETATM 89 H22 UNL 1 -15.467 0.882 -1.089 1.00 0.00 H HETATM 90 H23 UNL 1 -12.657 1.276 -2.114 1.00 0.00 H HETATM 91 H24 UNL 1 -6.378 -0.492 -0.754 1.00 0.00 H HETATM 92 H25 UNL 1 -4.793 -0.539 -2.627 1.00 0.00 H HETATM 93 H26 UNL 1 -5.440 0.314 -6.015 1.00 0.00 H HETATM 94 H27 UNL 1 -8.805 1.213 -5.641 1.00 0.00 H HETATM 95 H28 UNL 1 -9.379 0.905 -3.407 1.00 0.00 H HETATM 96 H29 UNL 1 -8.102 -2.163 2.088 1.00 0.00 H HETATM 97 H30 UNL 1 -6.726 -2.698 4.245 1.00 0.00 H HETATM 98 H31 UNL 1 -6.085 -3.766 2.697 1.00 0.00 H HETATM 99 H32 UNL 1 -6.347 -2.850 0.038 1.00 0.00 H HETATM 100 H33 UNL 1 -4.041 -3.119 2.250 1.00 0.00 H HETATM 101 H34 UNL 1 -3.920 -3.123 0.076 1.00 0.00 H HETATM 102 H35 UNL 1 -1.224 -2.355 0.265 1.00 0.00 H HETATM 103 H36 UNL 1 -1.019 -3.602 1.882 1.00 0.00 H HETATM 104 H37 UNL 1 1.427 -2.673 0.669 1.00 0.00 H HETATM 105 H38 UNL 1 0.784 -1.081 -1.509 1.00 0.00 H HETATM 106 H39 UNL 1 2.354 -0.421 -0.070 1.00 0.00 H HETATM 107 H40 UNL 1 2.495 0.093 2.314 1.00 0.00 H HETATM 108 H41 UNL 1 4.288 3.693 0.442 1.00 0.00 H HETATM 109 H42 UNL 1 3.496 5.539 -1.628 1.00 0.00 H HETATM 110 H43 UNL 1 5.088 4.439 -2.389 1.00 0.00 H HETATM 111 H44 UNL 1 6.034 3.470 0.109 1.00 0.00 H HETATM 112 H45 UNL 1 11.459 -1.826 1.848 1.00 0.00 H HETATM 113 H46 UNL 1 14.563 -3.069 3.457 1.00 0.00 H HETATM 114 H47 UNL 1 12.816 -2.623 3.144 1.00 0.00 H HETATM 115 H48 UNL 1 13.571 -4.144 2.432 1.00 0.00 H HETATM 116 H49 UNL 1 15.824 -1.758 0.007 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 66 CONECT 4 5 71 CONECT 5 6 62 62 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 74 75 CONECT 12 13 60 76 CONECT 13 14 CONECT 14 15 58 77 CONECT 15 16 CONECT 16 17 78 79 CONECT 17 18 56 80 CONECT 18 19 CONECT 19 20 52 81 CONECT 20 21 CONECT 21 22 82 83 CONECT 22 23 50 84 CONECT 23 24 CONECT 24 25 46 85 CONECT 25 26 CONECT 26 27 27 37 CONECT 27 28 86 CONECT 28 29 29 35 CONECT 29 30 31 CONECT 30 87 CONECT 31 32 32 88 CONECT 32 33 34 CONECT 33 89 CONECT 34 35 35 90 CONECT 35 36 CONECT 36 37 37 CONECT 37 38 CONECT 38 39 39 45 CONECT 39 40 91 CONECT 40 41 41 92 CONECT 41 42 43 CONECT 42 93 CONECT 43 44 45 45 CONECT 44 94 CONECT 45 95 CONECT 46 47 48 96 CONECT 47 97 CONECT 48 49 50 98 CONECT 49 99 CONECT 50 51 100 CONECT 51 101 CONECT 52 53 54 102 CONECT 53 103 CONECT 54 55 56 104 CONECT 55 105 CONECT 56 57 106 CONECT 57 107 CONECT 58 59 60 108 CONECT 59 109 CONECT 60 61 110 CONECT 61 111 CONECT 62 63 112 CONECT 63 64 66 66 CONECT 64 65 CONECT 65 113 114 115 CONECT 66 67 CONECT 67 116 END SMILES for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O INCHI for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside)InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 3D Structure for HMDB0303152 (Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H49O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 949.8348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 949.261377496 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LMVOIAASLVOPSW-BFROKHPDSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Anthocyanidin-3-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 | Source
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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 | Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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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 | FDB007983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 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 |