Showing NP-Card for arboreaside D (NP0034483)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:12:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | arboreaside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arboreaside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. arboreaside D is found in Cussonia arborea. arboreaside D was first documented in 2009 (Kougan, G. B., et al.). Based on a literature review very few articles have been published on Arboreaside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034483 (arboreaside D)
Mrv1652306202120123D
181190 0 0 0 0 999 V2000
-0.4753 3.5501 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 2.9891 2.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0483 3.1628 4.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 2.6409 5.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0816 1.2658 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 0.3425 5.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2824 0.5279 4.5785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2177 -0.4860 4.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -1.7922 4.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6969 -1.9154 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -2.1586 2.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5631 -0.8443 1.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7559 -0.0518 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8608 -0.8970 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4334 -0.9397 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.3261 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8103 -3.1533 -1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9174 -2.4655 -2.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3117 -1.0367 -2.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2399 -1.1770 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.2045 -1.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3544 1.2479 -1.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1104 1.8312 -2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 1.1875 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 1.9529 -5.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0725 2.7496 -5.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6105 3.7976 -6.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7311 3.9854 -7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 5.1559 -6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 3.3588 -7.5990 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2146 1.0952 -6.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2538 0.7469 -6.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -0.2645 -6.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 1.7017 -5.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 1.4262 -4.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3850 1.9283 -3.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 1.6298 -3.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7563 2.0680 -1.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8212 1.3450 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 0.2050 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9853 -0.6837 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -1.8638 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2229 -2.6873 -1.5279 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3450 -3.0823 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 -2.6606 0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4670 -3.1706 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -1.7762 1.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5613 -2.5339 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -0.4670 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7085 0.4165 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7450 2.3789 -3.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0723 2.0929 -3.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 1.9969 -5.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5053 2.7959 -6.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.1757 -5.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0846 -1.0338 -5.2773 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6975 -0.2769 -4.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2364 -0.2272 -4.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -3.1176 1.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9477 -4.0030 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4287 -2.1686 5.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2744 -5.9077 8.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3889 -5.3800 10.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2048 -1.1074 3.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 3.4560 5.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8304 4.8528 5.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 3.3257 3.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9504 4.1997 3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 3.6839 2.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5244 3.3008 1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 3.4143 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2436 2.7915 6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7483 -0.1922 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.7005 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 0.5314 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -0.1368 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -0.8071 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5691 -1.5815 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8549 0.5485 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 3.1203 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 1.9817 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 0.5705 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -1.5543 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6832 -3.4075 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 -1.5636 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5762 1.2759 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 3.4625 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6669 2.2900 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 0.9611 -5.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 3.7251 -6.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4555 -1.2355 5.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 -0.2206 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 3.1039 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 5.0510 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 2.3088 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 4.9695 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 4.7725 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 3.7036 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
76 77 1 0 0 0 0
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2 1 1 0 0 0 0
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11 62 1 0 0 0 0
62 16 1 0 0 0 0
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38129 1 1 0 0 0
M END
3D MOL for NP0034483 (arboreaside D)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
-0.4753 3.5501 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 2.9891 2.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0483 3.1628 4.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 2.6409 5.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0816 1.2658 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 0.3425 5.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2824 0.5279 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -0.4860 4.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -1.7922 4.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6969 -1.9154 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -2.1586 2.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5631 -0.8443 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -0.0518 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -0.8970 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4334 -0.9397 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.3261 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8103 -3.1533 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.4655 -2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
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38129 1 1
M END
3D SDF for NP0034483 (arboreaside D)
Mrv1652306202120123D
181190 0 0 0 0 999 V2000
-0.4753 3.5501 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 2.9891 2.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0483 3.1628 4.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 2.6409 5.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0816 1.2658 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 0.3425 5.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2824 0.5279 4.5785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2177 -0.4860 4.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -1.7922 4.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9265 -2.1586 2.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5631 -0.8443 1.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7559 -0.0518 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8608 -0.8970 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4334 -0.9397 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.3261 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8103 -3.1533 -1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8859 -0.2045 -1.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.9853 -0.6837 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -1.8638 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3450 -3.0823 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 -2.6606 0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6837 -1.7762 1.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7085 0.4165 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7450 2.3789 -3.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.6048 1.9969 -5.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5053 2.7959 -6.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2048 -1.1074 3.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 3.4560 5.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8304 4.8528 5.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 3.3257 3.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9504 4.1997 3.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 3.6839 2.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5244 3.3008 1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 3.4143 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 3.0550 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 4.6178 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 1.9183 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 2.7915 6.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 0.4302 6.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 1.4808 4.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 0.5689 3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5532 -2.4801 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 -2.6549 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 -1.0628 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -0.1922 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.7005 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 0.5314 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -0.1368 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -0.8071 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 -1.8775 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -2.1432 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -4.1302 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -3.3597 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -3.1059 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -2.4391 -2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.5815 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -0.2269 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 -1.8848 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -0.1131 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 1.3391 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 1.8971 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 2.8661 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 2.7221 -4.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 3.2482 -5.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 2.0589 -6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 4.7534 -8.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 3.0573 -8.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 4.2944 -7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 5.9076 -6.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 5.5337 -5.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6046 5.0775 -5.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 3.8347 -8.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 3.7019 -7.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 1.6015 -8.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 1.5101 -8.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 0.3466 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 0.5485 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 3.1203 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 1.9817 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 0.5705 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -1.5543 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0187 -2.0935 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -3.5908 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 -3.1686 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -3.5347 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -3.4075 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 -1.5636 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 -1.9372 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 -0.6657 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 1.2759 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 3.4625 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6669 2.2900 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 0.9611 -5.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 3.7251 -6.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 3.2430 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9260 1.9336 -7.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -0.0221 -6.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -0.8478 -7.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -1.9448 -5.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -1.3817 -5.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 0.3165 -3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 0.2763 -5.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6751 -1.2256 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -4.5980 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -4.7047 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 -3.3952 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -4.8850 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -4.5881 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -3.5865 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -3.0794 4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -4.2847 6.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -6.2713 6.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -6.0178 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 -5.8349 6.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -7.9258 6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -5.4119 8.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -7.3203 9.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 -5.8920 8.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -4.8359 10.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -3.2305 8.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.4531 8.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -1.2355 5.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 -0.2206 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 3.1039 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 5.0510 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 2.3088 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 4.9695 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 4.7725 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 3.7036 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
76 77 1 0 0 0 0
12 11 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
12 13 1 0 0 0 0
11 62 1 0 0 0 0
62 16 1 0 0 0 0
14 13 1 0 0 0 0
14 16 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 84 1 0 0 0 0
14 21 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
21 19 1 0 0 0 0
84 82 1 0 0 0 0
82 80 1 0 0 0 0
80 4 1 0 0 0 0
9 65 1 0 0 0 0
21 22 1 0 0 0 0
19 60 1 0 0 0 0
24 23 2 0 0 0 0
23 22 1 0 0 0 0
24 60 1 0 0 0 0
65 78 1 0 0 0 0
78 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
24 25 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
58 32 1 0 0 0 0
25 32 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
78 79 1 0 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
25 26 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 27 1 0 0 0 0
27 26 1 0 0 0 0
11 10 1 0 0 0 0
80 81 1 0 0 0 0
62 63 1 6 0 0 0
84 85 1 0 0 0 0
14 15 1 1 0 0 0
67 76 1 0 0 0 0
19 20 1 1 0 0 0
76 74 1 0 0 0 0
32 33 1 1 0 0 0
74 72 1 0 0 0 0
27 28 1 6 0 0 0
72 69 1 0 0 0 0
27 29 1 0 0 0 0
69 68 1 0 0 0 0
62 64 1 0 0 0 0
68 67 1 0 0 0 0
60 61 1 6 0 0 0
72 73 1 0 0 0 0
33 34 2 0 0 0 0
41 50 1 0 0 0 0
33 35 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
74 75 1 0 0 0 0
36 56 1 0 0 0 0
56 54 1 0 0 0 0
54 52 1 0 0 0 0
52 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
44 45 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
9 10 1 0 0 0 0
82 83 1 0 0 0 0
4 5 1 0 0 0 0
69 70 1 0 0 0 0
43 44 1 0 0 0 0
38 39 1 0 0 0 0
36 35 1 0 0 0 0
81177 1 0 0 0 0
4 90 1 1 0 0 0
84180 1 6 0 0 0
85181 1 0 0 0 0
80176 1 1 0 0 0
2 89 1 6 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
83179 1 0 0 0 0
82178 1 6 0 0 0
73169 1 0 0 0 0
67163 1 6 0 0 0
72168 1 1 0 0 0
74170 1 1 0 0 0
75171 1 0 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
69164 1 6 0 0 0
71167 1 0 0 0 0
9 94 1 1 0 0 0
6 91 1 1 0 0 0
78174 1 1 0 0 0
79175 1 0 0 0 0
65162 1 6 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
47138 1 0 0 0 0
41132 1 1 0 0 0
46137 1 1 0 0 0
48139 1 1 0 0 0
49140 1 0 0 0 0
50141 1 6 0 0 0
51142 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
43133 1 1 0 0 0
45136 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
11 95 1 1 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
16103 1 6 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
21111 1 6 0 0 0
23114 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
25115 1 1 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
64161 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
53144 1 0 0 0 0
36128 1 1 0 0 0
52143 1 6 0 0 0
54145 1 1 0 0 0
55146 1 0 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
38129 1 1 0 0 0
M END
> <DATABASE_ID>
NP0034483
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)82-30-23-77-52(47(38(30)66)84-50-45(73)41(69)36(64)28(21-61)80-50)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
OZUASBWWJLYKOJ-OPMKNSSZSA-N
> <FORMULA>
C59H96O26
> <MOLECULAR_WEIGHT>
1221.391
> <EXACT_MASS>
1220.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
126.85838306338276
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
-1.0793323340000005
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.081757273844405
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672090850795417
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494
> <JCHEM_POLAR_SURFACE_AREA>
412.82000000000005
> <JCHEM_REFRACTIVITY>
288.20269999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034483 (arboreaside D)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
-0.4753 3.5501 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 2.9891 2.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0483 3.1628 4.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 2.6409 5.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0816 1.2658 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 0.3425 5.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2824 0.5279 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -0.4860 4.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -1.7922 4.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6969 -1.9154 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -2.1586 2.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5631 -0.8443 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -0.0518 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -0.8970 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4334 -0.9397 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.3261 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8103 -3.1533 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.4655 -2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -1.0367 -2.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2399 -1.1770 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.2045 -1.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3544 1.2479 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 1.8312 -2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 1.1875 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 1.9529 -5.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0725 2.7496 -5.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 3.7976 -6.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7311 3.9854 -7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 5.1559 -6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 3.3588 -7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2064 1.8418 -7.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.0952 -6.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2538 0.7469 -6.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -0.2645 -6.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 1.7017 -5.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 1.4262 -4.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3850 1.9283 -3.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 1.6298 -3.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7563 2.0680 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 1.3450 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 0.2050 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9853 -0.6837 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -1.8638 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2229 -2.6873 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -3.0823 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 -2.6606 0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4670 -3.1706 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -1.7762 1.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5613 -2.5339 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -0.4670 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7085 0.4165 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7450 2.3789 -3.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0723 2.0929 -3.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0034483 (arboreaside D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.475 3.550 1.719 0.00 0.00 C+0 HETATM 2 C UNK 0 0.522 2.989 2.729 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.048 3.163 4.036 0.00 0.00 O+0 HETATM 4 C UNK 0 0.778 2.641 5.084 0.00 0.00 C+0 HETATM 5 O UNK 0 1.082 1.266 4.896 0.00 0.00 O+0 HETATM 6 C UNK 0 0.056 0.343 5.296 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.282 0.528 4.579 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.218 -0.486 4.932 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.791 -1.792 4.535 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.697 -1.915 3.119 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.926 -2.159 2.432 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.563 -0.844 1.981 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.756 -0.052 0.944 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.861 -0.897 -0.021 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.433 -0.940 0.571 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.487 -2.326 -0.144 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.810 -3.153 -1.257 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.917 -2.466 -2.619 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.312 -1.037 -2.667 0.00 0.00 C+0 HETATM 20 C UNK 0 0.240 -1.177 -2.563 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.886 -0.205 -1.459 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.354 1.248 -1.467 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.110 1.831 -2.824 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.235 1.188 -4.003 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.880 1.953 -5.277 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.072 2.750 -5.846 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.611 3.798 -6.896 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.731 3.985 -7.937 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.368 5.156 -6.210 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.300 3.359 -7.599 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.206 1.842 -7.757 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.215 1.095 -6.391 0.00 0.00 C+0 HETATM 33 C UNK 0 1.254 0.747 -6.064 0.00 0.00 C+0 HETATM 34 O UNK 0 1.813 -0.265 -6.473 0.00 0.00 O+0 HETATM 35 O UNK 0 1.854 1.702 -5.308 0.00 0.00 O+0 HETATM 36 C UNK 0 3.205 1.426 -4.915 0.00 0.00 C+0 HETATM 37 O UNK 0 3.385 1.928 -3.579 0.00 0.00 O+0 HETATM 38 C UNK 0 4.694 1.630 -3.056 0.00 0.00 C+0 HETATM 39 C UNK 0 4.756 2.068 -1.580 0.00 0.00 C+0 HETATM 40 O UNK 0 3.821 1.345 -0.773 0.00 0.00 O+0 HETATM 41 C UNK 0 4.384 0.205 -0.114 0.00 0.00 C+0 HETATM 42 O UNK 0 4.985 -0.684 -1.043 0.00 0.00 O+0 HETATM 43 C UNK 0 5.526 -1.864 -0.431 0.00 0.00 C+0 HETATM 44 C UNK 0 6.223 -2.687 -1.528 0.00 0.00 C+0 HETATM 45 O UNK 0 5.345 -3.082 -2.580 0.00 0.00 O+0 HETATM 46 C UNK 0 4.422 -2.661 0.284 0.00 0.00 C+0 HETATM 47 O UNK 0 3.467 -3.171 -0.665 0.00 0.00 O+0 HETATM 48 C UNK 0 3.684 -1.776 1.292 0.00 0.00 C+0 HETATM 49 O UNK 0 2.561 -2.534 1.776 0.00 0.00 O+0 HETATM 50 C UNK 0 3.224 -0.467 0.646 0.00 0.00 C+0 HETATM 51 O UNK 0 2.708 0.417 1.665 0.00 0.00 O+0 HETATM 52 C UNK 0 5.745 2.379 -3.886 0.00 0.00 C+0 HETATM 53 O UNK 0 7.072 2.093 -3.441 0.00 0.00 O+0 HETATM 54 C UNK 0 5.605 1.997 -5.364 0.00 0.00 C+0 HETATM 55 O UNK 0 6.505 2.796 -6.156 0.00 0.00 O+0 HETATM 56 C UNK 0 4.167 2.176 -5.859 0.00 0.00 C+0 HETATM 57 O UNK 0 4.071 1.736 -7.219 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.005 -0.224 -6.571 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.085 -1.034 -5.277 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.698 -0.277 -4.062 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.236 -0.227 -4.300 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.677 -3.118 1.215 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.948 -4.003 1.059 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.518 -4.092 1.532 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.429 -2.169 5.184 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.588 -2.377 6.606 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.733 -3.766 6.937 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.873 -4.330 6.296 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.038 -5.721 6.601 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.212 -6.277 5.784 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.309 -7.693 5.882 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.274 -5.908 8.109 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.409 -7.292 8.447 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.106 -5.300 8.887 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.389 -5.380 10.292 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.883 -3.848 8.468 0.00 0.00 C+0 HETATM 77 O UNK 0 0.282 -3.345 9.142 0.00 0.00 O+0 HETATM 78 C UNK 0 0.620 -1.060 5.005 0.00 0.00 C+0 HETATM 79 O UNK 0 1.205 -1.107 3.692 0.00 0.00 O+0 HETATM 80 C UNK 0 2.085 3.456 5.117 0.00 0.00 C+0 HETATM 81 O UNK 0 1.830 4.853 5.365 0.00 0.00 O+0 HETATM 82 C UNK 0 2.808 3.326 3.773 0.00 0.00 C+0 HETATM 83 O UNK 0 3.950 4.200 3.731 0.00 0.00 O+0 HETATM 84 C UNK 0 1.885 3.684 2.602 0.00 0.00 C+0 HETATM 85 O UNK 0 2.524 3.301 1.379 0.00 0.00 O+0 HETATM 86 H UNK 0 -0.127 3.414 0.691 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.446 3.055 1.827 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.649 4.618 1.893 0.00 0.00 H+0 HETATM 89 H UNK 0 0.621 1.918 2.518 0.00 0.00 H+0 HETATM 90 H UNK 0 0.244 2.792 6.029 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.103 0.430 6.379 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.735 1.481 4.869 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.151 0.569 3.494 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.553 -2.480 4.910 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.619 -2.655 3.124 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.551 -1.063 1.556 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.748 -0.192 2.842 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.143 0.701 1.454 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.490 0.531 0.373 0.00 0.00 H+0 HETATM 100 H UNK 0 0.202 -0.137 0.201 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.420 -0.807 1.649 0.00 0.00 H+0 HETATM 102 H UNK 0 0.084 -1.878 0.368 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.510 -2.143 -0.515 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.300 -4.130 -1.345 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.762 -3.360 -1.024 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.443 -3.106 -3.372 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.982 -2.439 -2.869 0.00 0.00 H+0 HETATM 108 H UNK 0 0.569 -1.581 -1.610 0.00 0.00 H+0 HETATM 109 H UNK 0 0.763 -0.227 -2.704 0.00 0.00 H+0 HETATM 110 H UNK 0 0.638 -1.885 -3.296 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.961 -0.113 -1.669 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.409 1.339 -0.928 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.067 1.897 -0.945 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.771 2.866 -2.813 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.159 2.722 -4.967 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.626 3.248 -5.039 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.786 2.059 -6.308 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.466 4.753 -8.672 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.929 3.057 -8.484 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.667 4.294 -7.457 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.029 5.908 -6.932 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.284 5.534 -5.742 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.605 5.077 -5.428 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.219 3.835 -8.584 0.00 0.00 H+0 HETATM 125 H UNK 0 0.575 3.702 -7.031 0.00 0.00 H+0 HETATM 126 H UNK 0 0.702 1.601 -8.325 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.044 1.510 -8.383 0.00 0.00 H+0 HETATM 128 H UNK 0 3.401 0.347 -4.910 0.00 0.00 H+0 HETATM 129 H UNK 0 4.855 0.549 -3.119 0.00 0.00 H+0 HETATM 130 H UNK 0 4.458 3.120 -1.510 0.00 0.00 H+0 HETATM 131 H UNK 0 5.767 1.982 -1.166 0.00 0.00 H+0 HETATM 132 H UNK 0 5.137 0.571 0.597 0.00 0.00 H+0 HETATM 133 H UNK 0 6.285 -1.554 0.299 0.00 0.00 H+0 HETATM 134 H UNK 0 7.019 -2.094 -1.989 0.00 0.00 H+0 HETATM 135 H UNK 0 6.671 -3.591 -1.103 0.00 0.00 H+0 HETATM 136 H UNK 0 4.450 -3.169 -2.184 0.00 0.00 H+0 HETATM 137 H UNK 0 4.846 -3.535 0.791 0.00 0.00 H+0 HETATM 138 H UNK 0 2.683 -3.408 -0.121 0.00 0.00 H+0 HETATM 139 H UNK 0 4.327 -1.564 2.154 0.00 0.00 H+0 HETATM 140 H UNK 0 2.035 -1.937 2.358 0.00 0.00 H+0 HETATM 141 H UNK 0 2.397 -0.666 -0.043 0.00 0.00 H+0 HETATM 142 H UNK 0 2.576 1.276 1.197 0.00 0.00 H+0 HETATM 143 H UNK 0 5.603 3.462 -3.787 0.00 0.00 H+0 HETATM 144 H UNK 0 7.667 2.290 -4.192 0.00 0.00 H+0 HETATM 145 H UNK 0 5.931 0.961 -5.519 0.00 0.00 H+0 HETATM 146 H UNK 0 6.215 3.725 -6.102 0.00 0.00 H+0 HETATM 147 H UNK 0 3.913 3.243 -5.871 0.00 0.00 H+0 HETATM 148 H UNK 0 4.926 1.934 -7.647 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.017 -0.022 -6.939 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.533 -0.848 -7.342 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.664 -1.945 -5.477 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.074 -1.382 -5.066 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.771 0.317 -3.516 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.488 0.276 -5.238 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.675 -1.226 -4.380 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.128 -4.598 1.962 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.852 -4.705 0.224 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.842 -3.395 0.882 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.434 -4.885 0.782 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.682 -4.588 2.496 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.551 -3.587 1.588 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.044 -3.079 4.705 0.00 0.00 H+0 HETATM 163 H UNK 0 0.182 -4.285 6.620 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.136 -6.271 6.300 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.092 -6.018 4.726 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.161 -5.835 6.109 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.175 -7.926 6.827 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.205 -5.412 8.412 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.352 -7.320 9.426 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.195 -5.892 8.734 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.699 -4.836 10.725 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.725 -3.231 8.804 0.00 0.00 H+0 HETATM 173 H UNK 0 0.430 -2.453 8.771 0.00 0.00 H+0 HETATM 174 H UNK 0 1.456 -1.236 5.694 0.00 0.00 H+0 HETATM 175 H UNK 0 1.598 -0.221 3.532 0.00 0.00 H+0 HETATM 176 H UNK 0 2.746 3.104 5.916 0.00 0.00 H+0 HETATM 177 H UNK 0 0.942 5.051 5.008 0.00 0.00 H+0 HETATM 178 H UNK 0 3.195 2.309 3.644 0.00 0.00 H+0 HETATM 179 H UNK 0 3.715 4.970 4.290 0.00 0.00 H+0 HETATM 180 H UNK 0 1.752 4.773 2.567 0.00 0.00 H+0 HETATM 181 H UNK 0 3.416 3.704 1.412 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 84 89 CONECT 3 4 2 CONECT 4 3 80 5 90 CONECT 5 6 4 CONECT 6 78 7 5 91 CONECT 7 6 8 92 93 CONECT 8 7 9 CONECT 9 65 8 10 94 CONECT 10 11 9 CONECT 11 12 62 10 95 CONECT 12 11 13 96 97 CONECT 13 12 14 98 99 CONECT 14 13 16 21 15 CONECT 15 14 100 101 102 CONECT 16 62 14 17 103 CONECT 17 16 18 104 105 CONECT 18 17 19 106 107 CONECT 19 18 21 60 20 CONECT 20 19 108 109 110 CONECT 21 14 19 22 111 CONECT 22 21 23 112 113 CONECT 23 24 22 114 CONECT 24 23 60 25 CONECT 25 24 32 26 115 CONECT 26 25 27 116 117 CONECT 27 30 26 28 29 CONECT 28 27 118 119 120 CONECT 29 27 121 122 123 CONECT 30 31 27 124 125 CONECT 31 32 30 126 127 CONECT 32 58 25 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 56 37 35 128 CONECT 37 38 36 CONECT 38 52 37 39 129 CONECT 39 40 38 130 131 CONECT 40 39 41 CONECT 41 50 42 40 132 CONECT 42 43 41 CONECT 43 46 42 44 133 CONECT 44 45 43 134 135 CONECT 45 44 136 CONECT 46 48 43 47 137 CONECT 47 46 138 CONECT 48 50 46 49 139 CONECT 49 48 140 CONECT 50 41 48 51 141 CONECT 51 50 142 CONECT 52 54 38 53 143 CONECT 53 52 144 CONECT 54 56 52 55 145 CONECT 55 54 146 CONECT 56 36 54 57 147 CONECT 57 56 148 CONECT 58 59 32 149 150 CONECT 59 60 58 151 152 CONECT 60 19 24 59 61 CONECT 61 60 153 154 155 CONECT 62 11 16 63 64 CONECT 63 62 156 157 158 CONECT 64 62 159 160 161 CONECT 65 9 78 66 162 CONECT 66 65 67 CONECT 67 66 76 68 163 CONECT 68 69 67 CONECT 69 72 68 70 164 CONECT 70 71 69 165 166 CONECT 71 70 167 CONECT 72 74 69 73 168 CONECT 73 72 169 CONECT 74 76 72 75 170 CONECT 75 74 171 CONECT 76 77 67 74 172 CONECT 77 76 173 CONECT 78 65 6 79 174 CONECT 79 78 175 CONECT 80 82 4 81 176 CONECT 81 80 177 CONECT 82 84 80 83 178 CONECT 83 82 179 CONECT 84 2 82 85 180 CONECT 85 84 181 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 9 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 15 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 20 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 28 CONECT 119 28 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 31 CONECT 128 36 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 41 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 63 CONECT 157 63 CONECT 158 63 CONECT 159 64 CONECT 160 64 CONECT 161 64 CONECT 162 65 CONECT 163 67 CONECT 164 69 CONECT 165 70 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 MASTER 0 0 0 0 0 0 0 0 181 0 380 0 END SMILES for NP0034483 (arboreaside D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0034483 (arboreaside D)InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)82-30-23-77-52(47(38(30)66)84-50-45(73)41(69)36(64)28(21-61)80-50)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 3D Structure for NP0034483 (arboreaside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)82-30-23-77-52(47(38(30)66)84-50-45(73)41(69)36(64)28(21-61)80-50)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZUASBWWJLYKOJ-OPMKNSSZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic 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 | 44179784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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