Showing NP-Card for helianthoside 5 (NP0032947)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:37:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | helianthoside 5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL227303 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. helianthoside 5 is found in Helianthus annuus and Helianthus annuus. helianthoside 5 was first documented in 2007 (Ukiya, M., et al.). Based on a literature review very few articles have been published on CHEMBL227303. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032947 (helianthoside 5)
Mrv1652306202101373D
181190 0 0 0 0 999 V2000
-8.2183 -5.3851 3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0032947 (helianthoside 5)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
-8.2183 -5.3851 3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 -4.9014 2.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8881 -5.7193 3.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 -5.6546 5.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8940 -6.1467 5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -7.5702 5.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2213 -7.8510 5.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -7.2484 4.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 -6.6597 3.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5715 -5.8622 2.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1258 -6.7383 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -8.0073 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -7.7199 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -9.0540 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -7.1327 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -6.7909 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -5.4987 2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1094 3.5751 -2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 5.6019 -5.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 5.3875 -6.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
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74169 1 0
74170 1 0
75171 1 0
M END
3D SDF for NP0032947 (helianthoside 5)
Mrv1652306202101373D
181190 0 0 0 0 999 V2000
-8.2183 -5.3851 3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 -4.9014 2.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8881 -5.7193 3.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 -5.6546 5.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8940 -6.1467 5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -7.5702 5.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2213 -7.8510 5.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -7.2484 4.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 -6.6597 3.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -6.6697 4.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -5.8622 2.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1258 -6.7383 1.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3044 -8.0073 1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1814 -7.7199 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -9.0540 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -7.1327 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -6.7909 2.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0719 -5.4987 2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1549 -4.2930 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7095 -2.9092 -0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7747 -1.6841 0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4403 -0.2971 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6228 0.0763 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -0.4160 -1.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3863 0.9183 -2.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2376 1.9295 -2.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8696 3.1801 -4.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9712 4.4064 -4.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2962 4.6447 -2.9601 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1094 3.5751 -2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 5.6019 -5.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 5.3875 -6.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 6.5743 -7.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2165 8.8044 -7.7889 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7657 9.7472 -9.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 7.4276 -9.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3029 7.1197 -10.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 6.1917 -8.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9572 5.1898 -8.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 5.7059 -4.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7134 6.1615 -3.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 6.8259 -3.1068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3864 8.0715 -3.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 9.0311 -3.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1493 10.2810 -4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 9.3462 -1.9235 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3568 10.2306 -1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 8.0498 -1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2098 8.3557 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 7.0239 -1.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6532 2.1690 -0.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6072 3.0201 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2900 0.7762 -0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7232 -3.2484 2.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4257 -4.5946 2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6943 -4.5902 2.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -9.2522 5.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 -9.9326 6.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8908 -11.4116 6.3277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7226 -12.0528 5.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -9.7700 6.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.8611 -3.2030 4.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1297 -1.8715 5.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 -3.4103 3.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7794 -2.7595 2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8569 -4.8371 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6400 -5.2708 4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2743 -6.4521 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4710 -5.0603 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9378 -6.2945 5.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 -7.9371 4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -7.4086 6.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 -6.1750 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 -7.0460 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 -8.6650 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 -8.5620 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -9.5395 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 -8.8961 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 -9.7554 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -6.9165 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -6.2125 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -7.8421 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -6.5619 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -7.3730 3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -5.1297 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -4.9095 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -2.6638 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -3.1826 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -1.8277 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 0.7368 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -0.7972 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 0.5922 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -0.8831 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -1.0799 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 0.7287 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 1.3427 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 1.5374 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 2.2554 -4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 4.2377 -4.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 5.5723 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 4.6970 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 2.7575 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 6.5175 -4.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 6.8839 -6.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 9.2057 -7.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 9.5580 -7.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 8.3018 -9.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 9.4727 -10.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 7.7504 -9.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 6.2913 -11.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 5.7632 -9.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 4.4591 -8.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 6.4425 -5.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 6.2134 -3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 8.6441 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 11.0464 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 10.0306 -5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 10.7067 -4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 9.8464 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 10.3060 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 7.6510 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 7.5750 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 6.0780 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 7.9074 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 4.3738 -4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 4.2171 -6.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 3.1033 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 4.0419 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 2.6271 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 2.4411 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 3.9135 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 3.3559 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 0.3712 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2702 1.1766 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 1.5793 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 -0.6627 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -0.3984 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -0.6112 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.3485 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -1.5785 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 -2.4926 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -4.2140 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -3.3508 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -2.4534 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 -3.0964 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 -4.5822 4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 -5.3645 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -9.5174 7.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -11.9505 7.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -11.4928 5.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -12.9534 5.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -10.3065 6.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8954 -10.0001 8.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -7.7871 7.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 -8.6278 6.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8129 -4.0542 6.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7703 -3.0184 6.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -3.2715 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 -1.2809 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5423 -2.8826 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 -3.3029 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2 84 1 0 0 0 0
29 57 1 0 0 0 0
57 45 1 0 0 0 0
45 34 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
34 35 1 0 0 0 0
45 46 1 0 0 0 0
57 58 1 0 0 0 0
32 33 1 0 0 0 0
51 53 1 0 0 0 0
26 27 1 0 0 0 0
53 55 1 0 0 0 0
55 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
26 25 1 0 0 0 0
27 59 1 0 0 0 0
59 62 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
49 51 1 0 0 0 0
23 22 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
22 65 1 0 0 0 0
53 54 1 0 0 0 0
7 6 1 0 0 0 0
22 21 1 0 0 0 0
65 67 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 67 1 0 0 0 0
6 78 1 0 0 0 0
78 76 1 0 0 0 0
76 73 1 0 0 0 0
73 72 1 0 0 0 0
19 18 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 11 1 0 0 0 0
18 11 1 0 0 0 0
72 7 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
6 5 1 0 0 0 0
36 43 1 0 0 0 0
43 41 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
27 28 1 0 0 0 0
41 39 1 0 0 0 0
23 24 1 1 0 0 0
39 38 1 0 0 0 0
65 66 1 1 0 0 0
38 37 1 0 0 0 0
18105 1 1 0 0 0
37 36 1 0 0 0 0
11 9 1 1 0 0 0
39 40 1 0 0 0 0
14 15 1 6 0 0 0
41 42 1 0 0 0 0
59 60 1 1 0 0 0
43 44 1 0 0 0 0
22109 1 6 0 0 0
67 68 1 6 0 0 0
36 35 1 0 0 0 0
14 16 1 0 0 0 0
82 83 1 0 0 0 0
9 10 2 0 0 0 0
9 8 1 0 0 0 0
84 82 1 0 0 0 0
70 71 1 0 0 0 0
82 80 1 0 0 0 0
62153 1 6 0 0 0
80 4 1 0 0 0 0
59 61 1 0 0 0 0
29 28 1 0 0 0 0
7 8 1 0 0 0 0
4 5 1 0 0 0 0
4 3 1 0 0 0 0
73 74 1 0 0 0 0
3 2 1 0 0 0 0
74 75 1 0 0 0 0
84 85 1 0 0 0 0
80 81 1 0 0 0 0
2 1 1 0 0 0 0
51 52 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
55 56 1 0 0 0 0
31 32 1 0 0 0 0
4 90 1 6 0 0 0
81177 1 0 0 0 0
85181 1 0 0 0 0
84180 1 1 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 6 0 0 0
80176 1 1 0 0 0
82178 1 6 0 0 0
83179 1 0 0 0 0
7 92 1 1 0 0 0
76172 1 6 0 0 0
77173 1 0 0 0 0
78174 1 1 0 0 0
79175 1 0 0 0 0
6 91 1 6 0 0 0
73168 1 1 0 0 0
47134 1 6 0 0 0
56144 1 0 0 0 0
52140 1 0 0 0 0
51139 1 6 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
49135 1 1 0 0 0
55143 1 1 0 0 0
53141 1 1 0 0 0
54142 1 0 0 0 0
44132 1 0 0 0 0
36124 1 1 0 0 0
39127 1 6 0 0 0
40128 1 0 0 0 0
41129 1 1 0 0 0
42130 1 0 0 0 0
43131 1 6 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
58146 1 0 0 0 0
29118 1 6 0 0 0
34123 1 6 0 0 0
45133 1 6 0 0 0
57145 1 1 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
31119 1 6 0 0 0
33122 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 6 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 1 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
71167 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032947
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,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>
FFSDIOJIALCLSY-YLILBBIMSA-N
> <FORMULA>
C59H96O26
> <MOLECULAR_WEIGHT>
1221.391
> <EXACT_MASS>
1220.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.747925086571
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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>
0.88
> <JCHEM_LOGP>
-1.2632334343333356
> <ALOGPS_LOGS>
-2.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.083679374006632
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674378378140938
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867626554514
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
288.17449999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 NP0032947 (helianthoside 5)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
-8.2183 -5.3851 3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 -4.9014 2.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8881 -5.7193 3.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 -5.6546 5.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8940 -6.1467 5.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -7.5702 5.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2213 -7.8510 5.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -7.2484 4.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 -6.6597 3.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -6.6697 4.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -5.8622 2.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1258 -6.7383 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -8.0073 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -7.7199 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9573 -9.0540 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -7.1327 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -6.7909 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -5.4987 2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1549 -4.2930 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -4.1394 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -2.9092 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 -1.6841 0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4403 -0.2971 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6228 0.0763 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -0.4160 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 0.9183 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 1.9295 -2.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6626 3.1866 -2.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 3.1801 -4.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2649 3.1691 -4.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 4.4064 -4.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2962 4.6447 -2.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 3.5751 -2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 5.6019 -5.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 5.3875 -6.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 6.5743 -7.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8598 7.6101 -7.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 8.8044 -7.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 8.5633 -9.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7657 9.7472 -9.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 7.4276 -9.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3029 7.1197 -10.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 6.1917 -8.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9572 5.1898 -8.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 5.7059 -4.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7134 6.1615 -3.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 6.8259 -3.1068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3864 8.0715 -3.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 9.0311 -3.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1493 10.2810 -4.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 9.3462 -1.9235 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3568 10.2306 -1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 8.0498 -1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2098 8.3557 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032947 (helianthoside 5)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 -8.218 -5.385 3.019 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.773 -4.901 2.924 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.888 -5.719 3.702 0.00 0.00 O+0 HETATM 4 C UNK 0 -6.091 -5.655 5.125 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.894 -6.147 5.741 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.717 -7.570 5.590 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.221 -7.851 5.346 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.896 -7.248 4.085 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.674 -6.660 3.990 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.829 -6.670 4.874 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.571 -5.862 2.670 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.126 -6.738 1.512 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.304 -8.007 1.271 0.00 0.00 C+0 HETATM 14 C UNK 0 0.181 -7.720 0.994 0.00 0.00 C+0 HETATM 15 C UNK 0 0.957 -9.054 1.032 0.00 0.00 C+0 HETATM 16 C UNK 0 0.356 -7.133 -0.418 0.00 0.00 C+0 HETATM 17 C UNK 0 0.748 -6.791 2.094 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.072 -5.499 2.401 0.00 0.00 C+0 HETATM 19 C UNK 0 0.155 -4.293 1.455 0.00 0.00 C+0 HETATM 20 C UNK 0 1.288 -4.139 0.736 0.00 0.00 C+0 HETATM 21 C UNK 0 1.710 -2.909 -0.019 0.00 0.00 C+0 HETATM 22 C UNK 0 0.775 -1.684 0.101 0.00 0.00 C+0 HETATM 23 C UNK 0 1.440 -0.297 -0.301 0.00 0.00 C+0 HETATM 24 C UNK 0 2.623 0.076 0.628 0.00 0.00 C+0 HETATM 25 C UNK 0 1.994 -0.416 -1.752 0.00 0.00 C+0 HETATM 26 C UNK 0 2.386 0.918 -2.383 0.00 0.00 C+0 HETATM 27 C UNK 0 1.238 1.930 -2.375 0.00 0.00 C+0 HETATM 28 O UNK 0 1.663 3.187 -2.921 0.00 0.00 O+0 HETATM 29 C UNK 0 1.870 3.180 -4.331 0.00 0.00 C+0 HETATM 30 O UNK 0 3.265 3.169 -4.648 0.00 0.00 O+0 HETATM 31 C UNK 0 3.971 4.406 -4.442 0.00 0.00 C+0 HETATM 32 C UNK 0 4.296 4.645 -2.960 0.00 0.00 C+0 HETATM 33 O UNK 0 5.109 3.575 -2.473 0.00 0.00 O+0 HETATM 34 C UNK 0 3.293 5.602 -5.134 0.00 0.00 C+0 HETATM 35 O UNK 0 3.413 5.388 -6.560 0.00 0.00 O+0 HETATM 36 C UNK 0 3.819 6.574 -7.261 0.00 0.00 C+0 HETATM 37 O UNK 0 2.860 7.610 -7.089 0.00 0.00 O+0 HETATM 38 C UNK 0 3.216 8.804 -7.789 0.00 0.00 C+0 HETATM 39 C UNK 0 3.325 8.563 -9.294 0.00 0.00 C+0 HETATM 40 O UNK 0 3.766 9.747 -9.958 0.00 0.00 O+0 HETATM 41 C UNK 0 4.312 7.428 -9.566 0.00 0.00 C+0 HETATM 42 O UNK 0 4.303 7.120 -10.969 0.00 0.00 O+0 HETATM 43 C UNK 0 3.947 6.192 -8.748 0.00 0.00 C+0 HETATM 44 O UNK 0 4.957 5.190 -8.949 0.00 0.00 O+0 HETATM 45 C UNK 0 1.802 5.706 -4.763 0.00 0.00 C+0 HETATM 46 O UNK 0 1.713 6.162 -3.407 0.00 0.00 O+0 HETATM 47 C UNK 0 0.483 6.826 -3.107 0.00 0.00 C+0 HETATM 48 O UNK 0 0.386 8.072 -3.804 0.00 0.00 O+0 HETATM 49 C UNK 0 1.378 9.031 -3.423 0.00 0.00 C+0 HETATM 50 C UNK 0 1.149 10.281 -4.267 0.00 0.00 C+0 HETATM 51 C UNK 0 1.302 9.346 -1.924 0.00 0.00 C+0 HETATM 52 O UNK 0 2.357 10.231 -1.530 0.00 0.00 O+0 HETATM 53 C UNK 0 1.419 8.050 -1.115 0.00 0.00 C+0 HETATM 54 O UNK 0 1.210 8.356 0.278 0.00 0.00 O+0 HETATM 55 C UNK 0 0.385 7.024 -1.580 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.930 7.458 -1.196 0.00 0.00 O+0 HETATM 57 C UNK 0 1.108 4.349 -4.993 0.00 0.00 C+0 HETATM 58 O UNK 0 0.977 4.101 -6.405 0.00 0.00 O+0 HETATM 59 C UNK 0 0.653 2.169 -0.944 0.00 0.00 C+0 HETATM 60 C UNK 0 1.607 3.020 -0.081 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.641 3.015 -1.117 0.00 0.00 C+0 HETATM 62 C UNK 0 0.290 0.776 -0.308 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.410 0.845 1.065 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.045 -0.501 1.438 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.068 -1.712 1.432 0.00 0.00 C+0 HETATM 66 C UNK 0 0.838 -1.564 2.692 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.865 -3.137 1.488 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.808 -3.298 0.258 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.723 -3.248 2.772 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.426 -4.595 2.989 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.694 -4.590 2.324 0.00 0.00 O+0 HETATM 72 O UNK 0 -2.980 -9.252 5.264 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.272 -9.933 6.494 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.891 -11.412 6.328 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.723 -12.053 5.359 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.752 -9.770 6.866 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.008 -10.318 8.165 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.157 -8.290 6.870 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.583 -8.213 7.060 0.00 0.00 O+0 HETATM 80 C UNK 0 -6.326 -4.215 5.646 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.721 -3.974 5.909 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.861 -3.203 4.607 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.130 -1.871 5.082 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.582 -3.410 3.266 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.779 -2.760 2.259 0.00 0.00 O+0 HETATM 86 H UNK 0 -8.857 -4.837 2.318 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.640 -5.271 4.019 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.274 -6.452 2.777 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.471 -5.060 1.882 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.938 -6.295 5.395 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.301 -7.937 4.735 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.627 -7.409 6.156 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.158 -6.175 0.579 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.161 -7.046 1.701 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.399 -8.665 2.145 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.745 -8.562 0.432 0.00 0.00 H+0 HETATM 97 H UNK 0 0.868 -9.540 2.010 0.00 0.00 H+0 HETATM 98 H UNK 0 2.024 -8.896 0.835 0.00 0.00 H+0 HETATM 99 H UNK 0 0.578 -9.755 0.280 0.00 0.00 H+0 HETATM 100 H UNK 0 1.409 -6.917 -0.628 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.214 -6.213 -0.567 0.00 0.00 H+0 HETATM 102 H UNK 0 0.013 -7.842 -1.181 0.00 0.00 H+0 HETATM 103 H UNK 0 1.799 -6.562 1.891 0.00 0.00 H+0 HETATM 104 H UNK 0 0.792 -7.373 3.025 0.00 0.00 H+0 HETATM 105 H UNK 0 0.343 -5.130 3.353 0.00 0.00 H+0 HETATM 106 H UNK 0 2.053 -4.910 0.731 0.00 0.00 H+0 HETATM 107 H UNK 0 2.717 -2.664 0.329 0.00 0.00 H+0 HETATM 108 H UNK 0 1.814 -3.183 -1.076 0.00 0.00 H+0 HETATM 109 H UNK 0 0.041 -1.828 -0.703 0.00 0.00 H+0 HETATM 110 H UNK 0 2.330 0.737 1.446 0.00 0.00 H+0 HETATM 111 H UNK 0 3.099 -0.797 1.079 0.00 0.00 H+0 HETATM 112 H UNK 0 3.428 0.592 0.099 0.00 0.00 H+0 HETATM 113 H UNK 0 1.238 -0.883 -2.397 0.00 0.00 H+0 HETATM 114 H UNK 0 2.867 -1.080 -1.772 0.00 0.00 H+0 HETATM 115 H UNK 0 2.708 0.729 -3.414 0.00 0.00 H+0 HETATM 116 H UNK 0 3.267 1.343 -1.893 0.00 0.00 H+0 HETATM 117 H UNK 0 0.424 1.537 -3.002 0.00 0.00 H+0 HETATM 118 H UNK 0 1.471 2.255 -4.766 0.00 0.00 H+0 HETATM 119 H UNK 0 4.932 4.238 -4.947 0.00 0.00 H+0 HETATM 120 H UNK 0 4.863 5.572 -2.833 0.00 0.00 H+0 HETATM 121 H UNK 0 3.416 4.697 -2.319 0.00 0.00 H+0 HETATM 122 H UNK 0 4.684 2.757 -2.794 0.00 0.00 H+0 HETATM 123 H UNK 0 3.823 6.518 -4.840 0.00 0.00 H+0 HETATM 124 H UNK 0 4.796 6.884 -6.865 0.00 0.00 H+0 HETATM 125 H UNK 0 4.152 9.206 -7.380 0.00 0.00 H+0 HETATM 126 H UNK 0 2.447 9.558 -7.590 0.00 0.00 H+0 HETATM 127 H UNK 0 2.342 8.302 -9.703 0.00 0.00 H+0 HETATM 128 H UNK 0 3.942 9.473 -10.881 0.00 0.00 H+0 HETATM 129 H UNK 0 5.337 7.750 -9.342 0.00 0.00 H+0 HETATM 130 H UNK 0 4.817 6.291 -11.053 0.00 0.00 H+0 HETATM 131 H UNK 0 3.007 5.763 -9.117 0.00 0.00 H+0 HETATM 132 H UNK 0 4.732 4.459 -8.340 0.00 0.00 H+0 HETATM 133 H UNK 0 1.339 6.442 -5.430 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.365 6.213 -3.430 0.00 0.00 H+0 HETATM 135 H UNK 0 2.373 8.644 -3.678 0.00 0.00 H+0 HETATM 136 H UNK 0 1.905 11.046 -4.068 0.00 0.00 H+0 HETATM 137 H UNK 0 1.181 10.031 -5.333 0.00 0.00 H+0 HETATM 138 H UNK 0 0.158 10.707 -4.075 0.00 0.00 H+0 HETATM 139 H UNK 0 0.355 9.846 -1.685 0.00 0.00 H+0 HETATM 140 H UNK 0 2.278 10.306 -0.559 0.00 0.00 H+0 HETATM 141 H UNK 0 2.437 7.651 -1.206 0.00 0.00 H+0 HETATM 142 H UNK 0 1.499 7.575 0.786 0.00 0.00 H+0 HETATM 143 H UNK 0 0.563 6.078 -1.059 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.829 7.907 -0.334 0.00 0.00 H+0 HETATM 145 H UNK 0 0.093 4.374 -4.585 0.00 0.00 H+0 HETATM 146 H UNK 0 1.869 4.217 -6.792 0.00 0.00 H+0 HETATM 147 H UNK 0 1.251 3.103 0.951 0.00 0.00 H+0 HETATM 148 H UNK 0 1.686 4.042 -0.469 0.00 0.00 H+0 HETATM 149 H UNK 0 2.624 2.627 -0.059 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.424 2.441 -1.624 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.458 3.914 -1.715 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.038 3.356 -0.155 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.476 0.371 -0.991 0.00 0.00 H+0 HETATM 154 H UNK 0 0.270 1.177 1.853 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.222 1.579 1.045 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.863 -0.663 0.730 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.517 -0.398 2.423 0.00 0.00 H+0 HETATM 158 H UNK 0 1.363 -0.611 2.725 0.00 0.00 H+0 HETATM 159 H UNK 0 1.595 -2.349 2.770 0.00 0.00 H+0 HETATM 160 H UNK 0 0.253 -1.579 3.616 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.543 -2.493 0.191 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.394 -4.214 0.291 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.270 -3.351 -0.693 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.479 -2.453 2.783 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.092 -3.096 3.654 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.696 -4.582 4.055 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.189 -5.364 2.675 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.634 -9.517 7.284 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.990 -11.950 7.275 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.856 -11.493 5.978 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.373 -12.953 5.244 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.393 -10.306 6.156 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.895 -10.000 8.424 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.727 -7.787 7.744 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.018 -8.628 6.293 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.813 -4.054 6.601 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.770 -3.018 6.121 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.775 -3.272 4.484 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.915 -1.281 4.333 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.542 -2.883 3.247 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.967 -3.303 2.134 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 84 3 1 89 CONECT 3 4 2 CONECT 4 80 5 3 90 CONECT 5 6 4 CONECT 6 7 78 5 91 CONECT 7 6 72 8 92 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 70 18 12 9 CONECT 12 11 13 93 94 CONECT 13 12 14 95 96 CONECT 14 13 17 15 16 CONECT 15 14 97 98 99 CONECT 16 14 100 101 102 CONECT 17 18 14 103 104 CONECT 18 19 11 17 105 CONECT 19 20 67 18 CONECT 20 19 21 106 CONECT 21 22 20 107 108 CONECT 22 23 65 21 109 CONECT 23 25 62 22 24 CONECT 24 23 110 111 112 CONECT 25 26 23 113 114 CONECT 26 27 25 115 116 CONECT 27 26 59 28 117 CONECT 28 27 29 CONECT 29 57 30 28 118 CONECT 30 31 29 CONECT 31 34 30 32 119 CONECT 32 33 31 120 121 CONECT 33 32 122 CONECT 34 45 31 35 123 CONECT 35 34 36 CONECT 36 43 37 35 124 CONECT 37 38 36 CONECT 38 39 37 125 126 CONECT 39 41 38 40 127 CONECT 40 39 128 CONECT 41 43 39 42 129 CONECT 42 41 130 CONECT 43 36 41 44 131 CONECT 44 43 132 CONECT 45 57 34 46 133 CONECT 46 45 47 CONECT 47 55 48 46 134 CONECT 48 47 49 CONECT 49 48 51 50 135 CONECT 50 49 136 137 138 CONECT 51 53 49 52 139 CONECT 52 51 140 CONECT 53 51 55 54 141 CONECT 54 53 142 CONECT 55 53 47 56 143 CONECT 56 55 144 CONECT 57 29 45 58 145 CONECT 58 57 146 CONECT 59 27 62 60 61 CONECT 60 59 147 148 149 CONECT 61 59 150 151 152 CONECT 62 59 23 63 153 CONECT 63 62 64 154 155 CONECT 64 63 65 156 157 CONECT 65 64 22 67 66 CONECT 66 65 158 159 160 CONECT 67 65 19 69 68 CONECT 68 67 161 162 163 CONECT 69 67 70 164 165 CONECT 70 69 11 71 166 CONECT 71 70 167 CONECT 72 73 7 CONECT 73 76 72 74 168 CONECT 74 73 75 169 170 CONECT 75 74 171 CONECT 76 78 73 77 172 CONECT 77 76 173 CONECT 78 6 76 79 174 CONECT 79 78 175 CONECT 80 82 4 81 176 CONECT 81 80 177 CONECT 82 83 84 80 178 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 12 CONECT 94 12 CONECT 95 13 CONECT 96 13 CONECT 97 15 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 24 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 29 CONECT 119 31 CONECT 120 32 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 36 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 42 CONECT 131 43 CONECT 132 44 CONECT 133 45 CONECT 134 47 CONECT 135 49 CONECT 136 50 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 66 CONECT 159 66 CONECT 160 66 CONECT 161 68 CONECT 162 68 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 73 CONECT 169 74 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 NP0032947 (helianthoside 5)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032947 (helianthoside 5)InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,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 NP0032947 (helianthoside 5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,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 | FFSDIOJIALCLSY-YLILBBIMSA-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 |
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| 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 | 23283201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44423119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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