Showing NP-Card for 3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+ (NP0039972)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:15:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | {[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[(5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl)oxy]-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+ is found in Raphanus sativus. 3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+ was first documented in 2010 (Tamura, S., et al.). Based on a literature review very few articles have been published on {[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[(5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl)oxy]-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)
Mrv1652306212100153D
138145 0 0 0 0 999 V2000
1.3533 5.3979 3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 5.9399 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 6.9802 2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 5.5606 4.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9427 4.0980 4.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 3.5469 5.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 3.4863 3.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 2.1380 2.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2757 1.0961 3.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9355 1.0491 3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.3944 1.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1337 1.2148 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 2.0284 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 3.1851 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 4.0037 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2868 5.6536 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 5.9940 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 7.1796 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 5.1239 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 5.5321 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 3.8780 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0425 0.7909 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9058 -0.3101 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1533 -1.1404 4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 7.2815 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 6.0902 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 5.8815 5.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.0887 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.9698 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 1.4205 4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.2020 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 3.4226 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 5.2460 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0639 1.7658 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.1875 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.2991 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.0159 -5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -1.6344 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.3956 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 1.3845 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.1357 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 6.3386 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 7.2815 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1396 4.8653 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 3.1861 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7049 4.5833 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3934 4.9783 4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6776 2.1319 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 1.5405 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -4.5171 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9363 -0.2561 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7705 5.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0 0 0 0
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M CHG 1 19 1
M END
3D MOL for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)
RDKit 3D
138145 0 0 0 0 0 0 0 0999 V2000
1.3533 5.3979 3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 5.9399 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 6.9802 2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 5.5606 4.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 4.0980 4.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 3.5469 5.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 3.4863 3.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 2.1380 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 1.0961 3.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9355 1.0491 3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.3944 1.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1337 1.2148 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 2.0284 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 3.1851 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 4.0037 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 5.1235 1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 3.6941 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1116 -0.0714 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4726 -1.1804 -3.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -2.0091 -2.9340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7636 -1.3153 -3.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -2.0473 -3.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1188 -1.1675 -4.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.1587 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 0.2726 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6327 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 1.7148 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 2.1185 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 3.5002 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 4.4033 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.6536 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 5.9940 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 7.1796 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 5.1239 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 5.5321 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 3.8780 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -3.3194 -4.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0292 -4.0840 -4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -4.1603 -3.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0195 -2.0501 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -1.2339 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 0.0391 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 0.4980 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 0.7909 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 2.0968 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 2.9416 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 4.2305 2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 5.0833 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7707 4.6486 3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 5.4843 4.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 3.3802 3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4814 3.0253 3.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 2.5213 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -3.7540 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7673 -3.2270 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 -4.4222 -1.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7991 -5.5420 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -4.9065 -2.2545 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0795 -5.3978 -3.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 0.4993 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 1.6840 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -0.9898 1.6938 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6410 -1.9670 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -0.9834 2.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7722 -0.3310 1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -0.3101 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1533 -1.1404 4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 7.2815 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 6.0902 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 5.8815 5.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.0887 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.9698 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 1.4205 4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.2020 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 3.4226 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 5.2460 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 4.3380 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -0.6499 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -1.2284 -6.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1058 -0.9229 -6.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 1.1736 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.7658 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.1875 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.2991 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.0159 -5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -1.6344 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.3956 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 1.3845 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.1357 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 6.3386 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 7.2815 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1396 4.8653 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 3.1861 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -3.0695 -5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -4.9444 -4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -4.5959 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -5.7484 -4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -3.1881 -4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.0084 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -1.8547 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -2.8487 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.4781 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 0.2595 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.6134 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 4.5833 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 6.0767 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3934 4.9783 4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6776 2.1319 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 1.5405 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -4.5171 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 -2.9656 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -3.7326 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -5.2016 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -5.7483 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -6.0536 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.1358 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.2955 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.8794 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -2.0206 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -0.8207 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -0.2561 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7705 5.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
55 54 1 0
9 8 1 0
8 7 1 0
54 53 1 0
53 74 1 0
15 14 2 0
14 13 1 0
13 77 2 0
55 56 1 0
18 17 2 0
17 15 1 0
18 77 1 0
70 71 1 0
72 73 1 0
56 57 1 0
65 66 1 0
62 69 2 0
18 19 1 0
77 76 1 0
76 28 2 0
28 20 1 0
20 19 2 0
3 2 1 0
20 21 1 0
67 68 1 0
28 29 1 0
2 4 1 0
21 22 2 0
69 67 1 0
22 23 1 0
4 5 1 0
23 24 2 0
67 65 2 0
24 26 1 0
5 7 1 0
26 27 2 0
27 21 1 0
62 61 1 0
15 16 1 0
5 6 2 0
24 25 1 0
13 12 1 0
64 63 2 0
2 1 2 0
61 60 2 0
60 58 1 0
58 57 1 0
63 62 1 0
58 59 2 0
47 48 1 0
49 50 1 0
51 52 1 0
30 51 1 0
51 49 1 0
49 47 1 0
47 32 1 0
32 31 1 0
31 30 1 0
65 64 1 0
32 33 1 0
74 72 1 0
33 34 1 0
72 70 1 0
70 55 1 0
44 42 2 0
82 83 1 0
42 41 1 0
41 40 2 0
80 81 1 0
40 39 1 0
78 79 1 0
39 46 2 0
46 44 1 0
11 78 1 0
39 38 1 0
78 80 1 0
38 37 2 0
80 82 1 0
37 35 1 0
35 34 1 0
82 9 1 0
35 36 2 0
9 10 1 0
42 43 1 0
10 11 1 0
44 45 1 0
74 75 1 0
53 52 1 0
11 12 1 0
30 29 1 0
64122 1 0
63121 1 0
69125 1 0
61120 1 0
60119 1 0
66123 1 0
68124 1 0
75131 1 0
74130 1 1
55116 1 6
56117 1 0
56118 1 0
53115 1 6
70126 1 1
71127 1 0
72128 1 6
73129 1 0
3 84 1 0
4 85 1 0
4 86 1 0
83138 1 0
11 90 1 6
82137 1 1
80135 1 1
81136 1 0
78133 1 6
79134 1 0
9 89 1 1
8 87 1 0
8 88 1 0
14 91 1 0
17 93 1 0
76132 1 0
22 94 1 0
23 95 1 0
26 97 1 0
27 98 1 0
16 92 1 0
25 96 1 0
48111 1 0
30 99 1 1
47110 1 6
49112 1 1
50113 1 0
51114 1 6
32100 1 1
33101 1 0
33102 1 0
41106 1 0
40105 1 0
46109 1 0
38104 1 0
37103 1 0
43107 1 0
45108 1 0
M CHG 1 19 1
M END
3D SDF for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)
Mrv1652306212100153D
138145 0 0 0 0 999 V2000
1.3533 5.3979 3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 5.9399 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 6.9802 2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 5.5606 4.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9427 4.0980 4.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 3.5469 5.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 3.4863 3.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 2.1380 2.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2757 1.0961 3.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9355 1.0491 3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.3944 1.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1337 1.2148 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 2.0284 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 3.1851 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 4.0037 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 5.1235 1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 3.6941 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 2.5386 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 2.2842 -2.3065 O 0 3 0 0 0 3 0 0 0 0 0 0
-1.5481 0.9298 -2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 0.5778 -3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -0.2523 -4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -0.5817 -5.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 -0.0714 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2816 -0.3665 -5.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 0.7692 -3.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 1.0969 -3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 0.0783 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -1.1804 -3.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -2.0091 -2.9340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7636 -1.3153 -3.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -2.0473 -3.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1188 -1.1675 -4.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1442 0.1587 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 0.2726 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6327 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 1.7148 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 2.1185 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 3.5002 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 4.4033 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.6536 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 5.9940 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 7.1796 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 5.1239 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 5.5321 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 3.8780 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -3.3194 -4.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0292 -4.0840 -4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -4.1603 -3.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4646 -5.2794 -4.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -3.3666 -3.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4576 -4.2767 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -3.7492 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3843 -3.1579 -1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -2.6510 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0195 -2.0501 0.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0110 -1.2339 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 0.0391 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 0.4980 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 0.7909 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 2.0968 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 2.9416 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 4.2305 2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 5.0833 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7707 4.6486 3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 5.4843 4.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 3.3802 3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4814 3.0253 3.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 2.5213 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -3.7540 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7673 -3.2270 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 -4.4222 -1.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7991 -5.5420 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -4.9065 -2.2545 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0795 -5.3978 -3.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 0.4993 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 1.6840 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -0.9898 1.6938 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6410 -1.9670 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -0.9834 2.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7722 -0.3310 1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -0.3101 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1533 -1.1404 4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 7.2815 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 6.0902 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 5.8815 5.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.0887 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.9698 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 1.4205 4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.2020 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 3.4226 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 5.2460 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 4.3380 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -0.6499 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -1.2284 -6.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1058 -0.9229 -6.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 1.1736 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.7658 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.1875 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.2991 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.0159 -5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -1.6344 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.3956 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 1.3845 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.1357 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 6.3386 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 7.2815 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1396 4.8653 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 3.1861 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -3.0695 -5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -4.9444 -4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -4.5959 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -5.7484 -4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -3.1881 -4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.0084 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -1.8547 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -2.8487 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.4781 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 0.2595 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.6134 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 4.5833 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 6.0767 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3934 4.9783 4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6776 2.1319 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 1.5405 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -4.5171 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 -2.9656 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -3.7326 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -5.2016 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -5.7483 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -6.0536 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.1358 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.2955 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.8794 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -2.0206 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -0.8207 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -0.2561 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7705 5.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
55 54 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
54 53 1 0 0 0 0
53 74 1 0 0 0 0
15 14 2 0 0 0 0
14 13 1 0 0 0 0
13 77 2 0 0 0 0
55 56 1 0 0 0 0
18 17 2 0 0 0 0
17 15 1 0 0 0 0
18 77 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
56 57 1 0 0 0 0
65 66 1 0 0 0 0
62 69 2 0 0 0 0
18 19 1 0 0 0 0
77 76 1 0 0 0 0
76 28 2 0 0 0 0
28 20 1 0 0 0 0
20 19 2 0 0 0 0
3 2 1 0 0 0 0
20 21 1 0 0 0 0
67 68 1 0 0 0 0
28 29 1 0 0 0 0
2 4 1 0 0 0 0
21 22 2 0 0 0 0
69 67 1 0 0 0 0
22 23 1 0 0 0 0
4 5 1 0 0 0 0
23 24 2 0 0 0 0
67 65 2 0 0 0 0
24 26 1 0 0 0 0
5 7 1 0 0 0 0
26 27 2 0 0 0 0
27 21 1 0 0 0 0
62 61 1 0 0 0 0
15 16 1 0 0 0 0
5 6 2 0 0 0 0
24 25 1 0 0 0 0
13 12 1 0 0 0 0
64 63 2 0 0 0 0
2 1 2 0 0 0 0
61 60 2 0 0 0 0
60 58 1 0 0 0 0
58 57 1 0 0 0 0
63 62 1 0 0 0 0
58 59 2 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
30 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
65 64 1 0 0 0 0
32 33 1 0 0 0 0
74 72 1 0 0 0 0
33 34 1 0 0 0 0
72 70 1 0 0 0 0
70 55 1 0 0 0 0
44 42 2 0 0 0 0
82 83 1 0 0 0 0
42 41 1 0 0 0 0
41 40 2 0 0 0 0
80 81 1 0 0 0 0
40 39 1 0 0 0 0
78 79 1 0 0 0 0
39 46 2 0 0 0 0
46 44 1 0 0 0 0
11 78 1 0 0 0 0
39 38 1 0 0 0 0
78 80 1 0 0 0 0
38 37 2 0 0 0 0
80 82 1 0 0 0 0
37 35 1 0 0 0 0
35 34 1 0 0 0 0
82 9 1 0 0 0 0
35 36 2 0 0 0 0
9 10 1 0 0 0 0
42 43 1 0 0 0 0
10 11 1 0 0 0 0
44 45 1 0 0 0 0
74 75 1 0 0 0 0
53 52 1 0 0 0 0
11 12 1 0 0 0 0
30 29 1 0 0 0 0
64122 1 0 0 0 0
63121 1 0 0 0 0
69125 1 0 0 0 0
61120 1 0 0 0 0
60119 1 0 0 0 0
66123 1 0 0 0 0
68124 1 0 0 0 0
75131 1 0 0 0 0
74130 1 1 0 0 0
55116 1 6 0 0 0
56117 1 0 0 0 0
56118 1 0 0 0 0
53115 1 6 0 0 0
70126 1 1 0 0 0
71127 1 0 0 0 0
72128 1 6 0 0 0
73129 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
83138 1 0 0 0 0
11 90 1 6 0 0 0
82137 1 1 0 0 0
80135 1 1 0 0 0
81136 1 0 0 0 0
78133 1 6 0 0 0
79134 1 0 0 0 0
9 89 1 1 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
14 91 1 0 0 0 0
17 93 1 0 0 0 0
76132 1 0 0 0 0
22 94 1 0 0 0 0
23 95 1 0 0 0 0
26 97 1 0 0 0 0
27 98 1 0 0 0 0
16 92 1 0 0 0 0
25 96 1 0 0 0 0
48111 1 0 0 0 0
30 99 1 1 0 0 0
47110 1 6 0 0 0
49112 1 1 0 0 0
50113 1 0 0 0 0
51114 1 6 0 0 0
32100 1 1 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
41106 1 0 0 0 0
40105 1 0 0 0 0
46109 1 0 0 0 0
38104 1 0 0 0 0
37103 1 0 0 0 0
43107 1 0 0 0 0
45108 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
NP0039972
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H54O29/c55-25-7-5-24(6-8-25)50-34(17-27-32(77-50)15-26(56)16-33(27)78-52-48(72)45(69)43(67)36(80-52)21-76-41(65)18-38(61)62)79-54-51(47(71)44(68)37(82-54)20-75-40(64)12-4-23-2-10-29(58)31(60)14-23)83-53-49(73)46(70)42(66)35(81-53)19-74-39(63)11-3-22-1-9-28(57)30(59)13-22/h1-17,35-37,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,64)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1
> <INCHI_KEY>
GEMBETGJGWMWRQ-JPIXLSLKSA-O
> <FORMULA>
C54H55O29
> <MOLECULAR_WEIGHT>
1168.004
> <EXACT_MASS>
1167.282352171
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
110.78650008435102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
2.4384999999999994
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.657749954223346
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324224008690583
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540790085725854
> <JCHEM_POLAR_SURFACE_AREA>
467.9400000000001
> <JCHEM_REFRACTIVITY>
281.3888999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)
RDKit 3D
138145 0 0 0 0 0 0 0 0999 V2000
1.3533 5.3979 3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 5.9399 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 6.9802 2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 5.5606 4.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 4.0980 4.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 3.5469 5.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 3.4863 3.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 2.1380 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 1.0961 3.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9355 1.0491 3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.3944 1.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1337 1.2148 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 2.0284 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 3.1851 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 4.0037 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 5.1235 1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 3.6941 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 2.5386 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 2.2842 -2.3065 O 0 0 0 0 0 3 0 0 0 0 0 0
-1.5481 0.9298 -2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 0.5778 -3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -0.2523 -4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -0.5817 -5.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 -0.0714 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2816 -0.3665 -5.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 0.7692 -3.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 1.0969 -3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 0.0783 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -1.1804 -3.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -2.0091 -2.9340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7636 -1.3153 -3.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -2.0473 -3.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1188 -1.1675 -4.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 0.1587 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 0.2726 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6327 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 1.7148 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 2.1185 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 3.5002 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 4.4033 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.6536 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 5.9940 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 7.1796 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 5.1239 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 5.5321 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 3.8780 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -3.3194 -4.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0292 -4.0840 -4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -4.1603 -3.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4646 -5.2794 -4.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -3.3666 -3.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4576 -4.2767 -2.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -3.7492 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3843 -3.1579 -1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -2.6510 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0195 -2.0501 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -1.2339 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 0.0391 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 0.4980 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 0.7909 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 2.0968 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 2.9416 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 4.2305 2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 5.0833 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7707 4.6486 3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 5.4843 4.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 3.3802 3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4814 3.0253 3.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 2.5213 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -3.7540 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7673 -3.2270 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 -4.4222 -1.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7991 -5.5420 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -4.9065 -2.2545 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0795 -5.3978 -3.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 0.4993 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 1.6840 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -0.9898 1.6938 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6410 -1.9670 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -0.9834 2.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7722 -0.3310 1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -0.3101 3.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1533 -1.1404 4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 7.2815 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 6.0902 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 5.8815 5.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 2.0887 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.9698 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 1.4205 4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.2020 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 3.4226 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 5.2460 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 4.3380 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -0.6499 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -1.2284 -6.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1058 -0.9229 -6.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 1.1736 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.7658 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -2.1875 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.2991 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.0159 -5.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -1.6344 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.3956 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 1.3845 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.1357 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 6.3386 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 7.2815 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1396 4.8653 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2450 3.1861 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -3.0695 -5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -4.9444 -4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -4.5959 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -5.7484 -4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -3.1881 -4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.0084 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -1.8547 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -2.8487 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.4781 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 0.2595 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.6134 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 4.5833 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 6.0767 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3934 4.9783 4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6776 2.1319 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 1.5405 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -4.5171 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 -2.9656 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -3.7326 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -5.2016 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -5.7483 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -6.0536 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.1358 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.2955 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.8794 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -2.0206 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -0.8207 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -0.2561 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7705 5.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
55 54 1 0
9 8 1 0
8 7 1 0
54 53 1 0
53 74 1 0
15 14 2 0
14 13 1 0
13 77 2 0
55 56 1 0
18 17 2 0
17 15 1 0
18 77 1 0
70 71 1 0
72 73 1 0
56 57 1 0
65 66 1 0
62 69 2 0
18 19 1 0
77 76 1 0
76 28 2 0
28 20 1 0
20 19 2 0
3 2 1 0
20 21 1 0
67 68 1 0
28 29 1 0
2 4 1 0
21 22 2 0
69 67 1 0
22 23 1 0
4 5 1 0
23 24 2 0
67 65 2 0
24 26 1 0
5 7 1 0
26 27 2 0
27 21 1 0
62 61 1 0
15 16 1 0
5 6 2 0
24 25 1 0
13 12 1 0
64 63 2 0
2 1 2 0
61 60 2 0
60 58 1 0
58 57 1 0
63 62 1 0
58 59 2 0
47 48 1 0
49 50 1 0
51 52 1 0
30 51 1 0
51 49 1 0
49 47 1 0
47 32 1 0
32 31 1 0
31 30 1 0
65 64 1 0
32 33 1 0
74 72 1 0
33 34 1 0
72 70 1 0
70 55 1 0
44 42 2 0
82 83 1 0
42 41 1 0
41 40 2 0
80 81 1 0
40 39 1 0
78 79 1 0
39 46 2 0
46 44 1 0
11 78 1 0
39 38 1 0
78 80 1 0
38 37 2 0
80 82 1 0
37 35 1 0
35 34 1 0
82 9 1 0
35 36 2 0
9 10 1 0
42 43 1 0
10 11 1 0
44 45 1 0
74 75 1 0
53 52 1 0
11 12 1 0
30 29 1 0
64122 1 0
63121 1 0
69125 1 0
61120 1 0
60119 1 0
66123 1 0
68124 1 0
75131 1 0
74130 1 1
55116 1 6
56117 1 0
56118 1 0
53115 1 6
70126 1 1
71127 1 0
72128 1 6
73129 1 0
3 84 1 0
4 85 1 0
4 86 1 0
83138 1 0
11 90 1 6
82137 1 1
80135 1 1
81136 1 0
78133 1 6
79134 1 0
9 89 1 1
8 87 1 0
8 88 1 0
14 91 1 0
17 93 1 0
76132 1 0
22 94 1 0
23 95 1 0
26 97 1 0
27 98 1 0
16 92 1 0
25 96 1 0
48111 1 0
30 99 1 1
47110 1 6
49112 1 1
50113 1 0
51114 1 6
32100 1 1
33101 1 0
33102 1 0
41106 1 0
40105 1 0
46109 1 0
38104 1 0
37103 1 0
43107 1 0
45108 1 0
M CHG 1 19 1
M END
PDB for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 O UNK 0 1.353 5.398 3.348 0.00 0.00 O+0 HETATM 2 C UNK 0 2.453 5.940 3.319 0.00 0.00 C+0 HETATM 3 O UNK 0 2.677 6.980 2.488 0.00 0.00 O+0 HETATM 4 C UNK 0 3.615 5.561 4.184 0.00 0.00 C+0 HETATM 5 C UNK 0 3.943 4.098 4.206 0.00 0.00 C+0 HETATM 6 O UNK 0 4.500 3.547 5.148 0.00 0.00 O+0 HETATM 7 O UNK 0 3.664 3.486 3.027 0.00 0.00 O+0 HETATM 8 C UNK 0 4.159 2.138 2.874 0.00 0.00 C+0 HETATM 9 C UNK 0 3.276 1.096 3.582 0.00 0.00 C+0 HETATM 10 O UNK 0 1.936 1.049 3.063 0.00 0.00 O+0 HETATM 11 C UNK 0 1.750 0.394 1.806 0.00 0.00 C+0 HETATM 12 O UNK 0 2.134 1.215 0.684 0.00 0.00 O+0 HETATM 13 C UNK 0 1.099 2.028 0.292 0.00 0.00 C+0 HETATM 14 C UNK 0 0.834 3.185 1.024 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.225 4.004 0.662 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.530 5.123 1.371 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.011 3.694 -0.436 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.744 2.539 -1.162 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.538 2.284 -2.307 0.00 0.00 O+1 HETATM 20 C UNK 0 -1.548 0.930 -2.764 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.747 0.578 -3.544 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.722 -0.252 -4.682 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.898 -0.582 -5.368 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.112 -0.071 -4.929 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.282 -0.367 -5.558 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.168 0.769 -3.827 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.995 1.097 -3.145 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.462 0.078 -2.469 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.473 -1.180 -3.021 0.00 0.00 O+0 HETATM 30 C UNK 0 0.704 -2.009 -2.934 0.00 0.00 C+0 HETATM 31 O UNK 0 1.764 -1.315 -3.598 0.00 0.00 O+0 HETATM 32 C UNK 0 2.997 -2.047 -3.586 0.00 0.00 C+0 HETATM 33 C UNK 0 4.119 -1.167 -4.158 0.00 0.00 C+0 HETATM 34 O UNK 0 4.144 0.159 -3.589 0.00 0.00 O+0 HETATM 35 C UNK 0 4.542 0.273 -2.303 0.00 0.00 C+0 HETATM 36 O UNK 0 4.760 -0.633 -1.513 0.00 0.00 O+0 HETATM 37 C UNK 0 4.624 1.715 -1.991 0.00 0.00 C+0 HETATM 38 C UNK 0 5.285 2.119 -0.897 0.00 0.00 C+0 HETATM 39 C UNK 0 5.341 3.500 -0.396 0.00 0.00 C+0 HETATM 40 C UNK 0 4.281 4.403 -0.586 0.00 0.00 C+0 HETATM 41 C UNK 0 4.287 5.654 0.037 0.00 0.00 C+0 HETATM 42 C UNK 0 5.350 5.994 0.857 0.00 0.00 C+0 HETATM 43 O UNK 0 5.319 7.180 1.542 0.00 0.00 O+0 HETATM 44 C UNK 0 6.420 5.124 1.034 0.00 0.00 C+0 HETATM 45 O UNK 0 7.429 5.532 1.860 0.00 0.00 O+0 HETATM 46 C UNK 0 6.424 3.878 0.416 0.00 0.00 C+0 HETATM 47 C UNK 0 2.826 -3.319 -4.418 0.00 0.00 C+0 HETATM 48 O UNK 0 4.029 -4.084 -4.429 0.00 0.00 O+0 HETATM 49 C UNK 0 1.696 -4.160 -3.829 0.00 0.00 C+0 HETATM 50 O UNK 0 1.465 -5.279 -4.700 0.00 0.00 O+0 HETATM 51 C UNK 0 0.395 -3.367 -3.627 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.458 -4.277 -2.905 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.682 -3.749 -2.400 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.384 -3.158 -1.136 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.526 -2.651 -0.443 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.019 -2.050 0.879 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.011 -1.234 1.521 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.083 0.039 1.058 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.449 0.498 0.117 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.043 0.791 1.885 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.239 2.097 1.651 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.131 2.942 2.455 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.693 4.231 2.804 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.512 5.083 3.547 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.771 4.649 3.928 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.570 5.484 4.653 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.223 3.380 3.576 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.481 3.025 3.979 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.414 2.521 2.838 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.567 -3.754 -0.190 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.767 -3.227 0.383 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.933 -4.422 -1.517 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.799 -5.542 -1.282 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.687 -4.907 -2.255 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.079 -5.398 -3.546 0.00 0.00 O+0 HETATM 76 C UNK 0 0.499 0.499 -1.553 0.00 0.00 C+0 HETATM 77 C UNK 0 0.319 1.684 -0.825 0.00 0.00 C+0 HETATM 78 C UNK 0 2.432 -0.990 1.694 0.00 0.00 C+0 HETATM 79 O UNK 0 1.641 -1.967 2.394 0.00 0.00 O+0 HETATM 80 C UNK 0 3.870 -0.983 2.233 0.00 0.00 C+0 HETATM 81 O UNK 0 4.772 -0.331 1.345 0.00 0.00 O+0 HETATM 82 C UNK 0 3.906 -0.310 3.613 0.00 0.00 C+0 HETATM 83 O UNK 0 3.153 -1.140 4.520 0.00 0.00 O+0 HETATM 84 H UNK 0 3.613 7.282 2.410 0.00 0.00 H+0 HETATM 85 H UNK 0 4.520 6.090 3.874 0.00 0.00 H+0 HETATM 86 H UNK 0 3.370 5.882 5.202 0.00 0.00 H+0 HETATM 87 H UNK 0 5.196 2.089 3.227 0.00 0.00 H+0 HETATM 88 H UNK 0 4.180 1.970 1.800 0.00 0.00 H+0 HETATM 89 H UNK 0 3.138 1.421 4.620 0.00 0.00 H+0 HETATM 90 H UNK 0 0.669 0.202 1.750 0.00 0.00 H+0 HETATM 91 H UNK 0 1.443 3.423 1.889 0.00 0.00 H+0 HETATM 92 H UNK 0 0.105 5.246 2.118 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.830 4.338 -0.736 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.786 -0.650 -5.070 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.846 -1.228 -6.240 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.106 -0.923 -6.335 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.125 1.174 -3.503 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.064 1.766 -2.287 0.00 0.00 H+0 HETATM 99 H UNK 0 0.951 -2.188 -1.880 0.00 0.00 H+0 HETATM 100 H UNK 0 3.244 -2.299 -2.547 0.00 0.00 H+0 HETATM 101 H UNK 0 3.957 -1.016 -5.231 0.00 0.00 H+0 HETATM 102 H UNK 0 5.103 -1.634 -4.038 0.00 0.00 H+0 HETATM 103 H UNK 0 4.122 2.396 -2.667 0.00 0.00 H+0 HETATM 104 H UNK 0 5.804 1.385 -0.282 0.00 0.00 H+0 HETATM 105 H UNK 0 3.418 4.136 -1.188 0.00 0.00 H+0 HETATM 106 H UNK 0 3.455 6.339 -0.102 0.00 0.00 H+0 HETATM 107 H UNK 0 6.239 7.282 1.873 0.00 0.00 H+0 HETATM 108 H UNK 0 8.140 4.865 1.838 0.00 0.00 H+0 HETATM 109 H UNK 0 7.245 3.186 0.583 0.00 0.00 H+0 HETATM 110 H UNK 0 2.586 -3.070 -5.459 0.00 0.00 H+0 HETATM 111 H UNK 0 3.792 -4.944 -4.835 0.00 0.00 H+0 HETATM 112 H UNK 0 2.022 -4.596 -2.875 0.00 0.00 H+0 HETATM 113 H UNK 0 0.686 -5.748 -4.336 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.081 -3.188 -4.600 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.086 -3.008 -3.099 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.982 -1.855 -1.045 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.747 -2.849 1.579 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.095 -1.478 0.723 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.535 0.260 2.690 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.703 2.613 0.859 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.705 4.583 2.512 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.171 6.077 3.825 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.393 4.978 4.802 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.678 2.132 3.649 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.780 1.541 2.552 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.178 -4.517 0.496 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.568 -2.966 1.302 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.506 -3.733 -2.150 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.529 -5.202 -0.726 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.227 -5.748 -1.722 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.784 -6.054 -3.365 0.00 0.00 H+0 HETATM 132 H UNK 0 1.343 -0.136 -1.297 0.00 0.00 H+0 HETATM 133 H UNK 0 2.442 -1.296 0.641 0.00 0.00 H+0 HETATM 134 H UNK 0 1.874 -1.879 3.348 0.00 0.00 H+0 HETATM 135 H UNK 0 4.210 -2.021 2.345 0.00 0.00 H+0 HETATM 136 H UNK 0 4.786 -0.821 0.494 0.00 0.00 H+0 HETATM 137 H UNK 0 4.936 -0.256 3.982 0.00 0.00 H+0 HETATM 138 H UNK 0 3.275 -0.771 5.416 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 4 1 CONECT 3 2 84 CONECT 4 2 5 85 86 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 9 7 87 88 CONECT 9 8 82 10 89 CONECT 10 9 11 CONECT 11 78 10 12 90 CONECT 12 13 11 CONECT 13 14 77 12 CONECT 14 15 13 91 CONECT 15 14 17 16 CONECT 16 15 92 CONECT 17 18 15 93 CONECT 18 17 77 19 CONECT 19 18 20 CONECT 20 28 19 21 CONECT 21 20 22 27 CONECT 22 21 23 94 CONECT 23 22 24 95 CONECT 24 23 26 25 CONECT 25 24 96 CONECT 26 24 27 97 CONECT 27 26 21 98 CONECT 28 76 20 29 CONECT 29 28 30 CONECT 30 51 31 29 99 CONECT 31 32 30 CONECT 32 47 31 33 100 CONECT 33 32 34 101 102 CONECT 34 33 35 CONECT 35 37 34 36 CONECT 36 35 CONECT 37 38 35 103 CONECT 38 39 37 104 CONECT 39 40 46 38 CONECT 40 41 39 105 CONECT 41 42 40 106 CONECT 42 44 41 43 CONECT 43 42 107 CONECT 44 42 46 45 CONECT 45 44 108 CONECT 46 39 44 109 CONECT 47 48 49 32 110 CONECT 48 47 111 CONECT 49 50 51 47 112 CONECT 50 49 113 CONECT 51 52 30 49 114 CONECT 52 51 53 CONECT 53 54 74 52 115 CONECT 54 55 53 CONECT 55 54 56 70 116 CONECT 56 55 57 117 118 CONECT 57 56 58 CONECT 58 60 57 59 CONECT 59 58 CONECT 60 61 58 119 CONECT 61 62 60 120 CONECT 62 69 61 63 CONECT 63 64 62 121 CONECT 64 63 65 122 CONECT 65 66 67 64 CONECT 66 65 123 CONECT 67 68 69 65 CONECT 68 67 124 CONECT 69 62 67 125 CONECT 70 71 72 55 126 CONECT 71 70 127 CONECT 72 73 74 70 128 CONECT 73 72 129 CONECT 74 53 72 75 130 CONECT 75 74 131 CONECT 76 77 28 132 CONECT 77 13 18 76 CONECT 78 79 11 80 133 CONECT 79 78 134 CONECT 80 81 78 82 135 CONECT 81 80 136 CONECT 82 83 80 9 137 CONECT 83 82 138 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 11 CONECT 91 14 CONECT 92 16 CONECT 93 17 CONECT 94 22 CONECT 95 23 CONECT 96 25 CONECT 97 26 CONECT 98 27 CONECT 99 30 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 37 CONECT 104 38 CONECT 105 40 CONECT 106 41 CONECT 107 43 CONECT 108 45 CONECT 109 46 CONECT 110 47 CONECT 111 48 CONECT 112 49 CONECT 113 50 CONECT 114 51 CONECT 115 53 CONECT 116 55 CONECT 117 56 CONECT 118 56 CONECT 119 60 CONECT 120 61 CONECT 121 63 CONECT 122 64 CONECT 123 66 CONECT 124 68 CONECT 125 69 CONECT 126 70 CONECT 127 71 CONECT 128 72 CONECT 129 73 CONECT 130 74 CONECT 131 75 CONECT 132 76 CONECT 133 78 CONECT 134 79 CONECT 135 80 CONECT 136 81 CONECT 137 82 CONECT 138 83 MASTER 0 0 0 0 0 0 0 0 138 0 290 0 END 3D PDB for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)SMILES for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)InChI=1S/C54H54O29/c55-25-7-5-24(6-8-25)50-34(17-27-32(77-50)15-26(56)16-33(27)78-52-48(72)45(69)43(67)36(80-52)21-76-41(65)18-38(61)62)79-54-51(47(71)44(68)37(82-54)20-75-40(64)12-4-23-2-10-29(58)31(60)14-23)83-53-49(73)46(70)42(66)35(81-53)19-74-39(63)11-3-22-1-9-28(57)30(59)13-22/h1-17,35-37,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,64)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1 Structure for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+)
3D Structure for NP0039972 (3-O-[6-O-(E)-caffeoyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-beta-D+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H55O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1168.0040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1167.28235 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H54O29/c55-25-7-5-24(6-8-25)50-34(17-27-32(77-50)15-26(56)16-33(27)78-52-48(72)45(69)43(67)36(80-52)21-76-41(65)18-38(61)62)79-54-51(47(71)44(68)37(82-54)20-75-40(64)12-4-23-2-10-29(58)31(60)14-23)83-53-49(73)46(70)42(66)35(81-53)19-74-39(63)11-3-22-1-9-28(57)30(59)13-22/h1-17,35-37,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,64)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GEMBETGJGWMWRQ-JPIXLSLKSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 46930592 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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