Showing NP-Card for perennisaponin C (NP0037286)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:14:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | perennisaponin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Perennisaponin C 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. perennisaponin C is found in Bellis perennis (Daisy flower). It was first documented in 2008 (Yoshikawa, M., et al.). Based on a literature review very few articles have been published on Perennisaponin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037286 (perennisaponin C)
Mrv1652306202122143D
197205 0 0 0 0 999 V2000
-2.7227 3.4176 6.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 2.0447 6.4904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1272 1.1222 6.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 2.0602 5.0050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0940 0.7265 4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -0.2952 5.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 0.8268 3.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -0.4119 2.6983 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4712 -0.6961 3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 -0.2404 1.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7340 -1.5844 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -2.3194 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 -1.8794 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -3.2380 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1299 -3.3460 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -3.5605 0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7144 -3.4260 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 -4.0218 2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 -2.5347 2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -2.1297 3.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4631 -0.6191 3.8143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5312 0.0175 3.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 -0.3086 3.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3402 1.0700 3.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 2.0566 2.8104 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0432 1.6147 1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 2.6316 0.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9406 3.1584 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 3.7407 0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8476 3.5071 -0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 4.3790 -1.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0299 4.1464 -3.2852 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 5.0964 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 3.6913 1.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2745 4.9601 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 3.3955 2.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9988 -1.1966 3.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5272 -1.5938 2.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.4699 1.9958 3.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3058 0.4209 2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0518 0.1163 1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6015 -0.3400 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9505 -1.0977 -2.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -1.4315 -2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 0.2411 -3.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7001 0.0997 -5.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1663 1.3290 -5.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0037286 (perennisaponin C)
RDKit 3D
197205 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0037286 (perennisaponin C)
Mrv1652306202122143D
197205 0 0 0 0 999 V2000
-2.7227 3.4176 6.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2135 -1.0793 3.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 -1.3957 3.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.5348 5.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 -1.5938 2.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8467 -1.7351 3.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3779 -0.3802 4.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7871 0.5306 2.9335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4699 1.9958 3.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3058 0.4209 2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0518 0.1163 1.6340 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6015 -0.3400 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8018 -0.5176 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 0.3469 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 0.2413 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1038 -0.8831 -1.8052 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9505 -1.0977 -2.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -1.4315 -2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 0.2411 -3.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7001 0.0997 -5.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1663 1.3290 -5.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 -1.1217 -5.6675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4679 -0.9537 -5.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 -0.7873 -6.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3147 0.5471 -6.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 1.0351 -7.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5365 0.3015 -8.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 0.9995 -6.6524 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2174 2.3238 -6.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 0.2546 -5.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8742 -0.0232 -4.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 -1.0555 -5.5427 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6371 -1.8983 -6.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -2.4679 -5.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3771 -3.5144 -4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -3.0686 -6.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3563 -2.1632 -6.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -2.2181 -3.8853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8176 -3.5066 -3.1378 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9771 -3.2502 -2.1723 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6940 -2.1673 -1.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6762 -2.7746 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 -1.7404 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1868 -1.3588 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 -2.8904 0.5824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1917 -2.9043 2.0484 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7997 -4.0403 2.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -2.5791 3.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 -2.8419 4.5568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2194 -4.3545 4.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 3.3907 8.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 4.1718 6.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 3.7327 6.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 1.7345 7.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 0.2333 6.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 2.8267 4.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 2.2656 4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 -1.2322 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 -1.6174 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1286 0.1312 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5567 -0.7951 4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 0.3777 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 0.2757 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -3.9302 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 -3.1137 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -2.6265 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -4.3525 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 -2.8651 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -4.5773 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 -2.3171 4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -0.2292 4.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 0.1628 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -0.5394 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 2.1710 3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 2.1080 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 2.3271 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 3.8212 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 3.7116 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 4.7330 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 5.4120 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 2.9828 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 2.1821 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 2.2766 -4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 4.1221 -5.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 5.2877 -4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 3.1220 -5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 3.1644 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 5.0729 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 2.9424 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 5.0636 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 3.3766 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 5.2897 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -0.8470 4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6998 -2.3812 4.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6202 -2.2214 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 0.1068 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2289 -0.5412 4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3989 2.1479 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 2.6731 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9961 2.3030 4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6011 -0.6127 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8730 0.7535 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6155 1.0388 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0712 0.9437 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 -0.7054 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 0.4952 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 1.1733 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 0.1075 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 1.2097 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -0.4960 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 -1.1994 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 -2.4860 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -0.8562 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 0.9287 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 0.7831 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 0.0256 -5.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 1.0796 -6.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -1.1243 -6.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 -1.5096 -7.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 2.0784 -7.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 0.7700 -9.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 -0.7500 -8.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 0.3177 -9.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 0.5484 -7.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 2.7963 -5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 0.8741 -4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 0.8148 -4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -1.6032 -4.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -1.9088 -5.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -4.5007 -4.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -3.6399 -5.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 -3.2386 -4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -4.0045 -6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -3.2879 -7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 -2.6173 -7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -1.8372 -4.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -4.2674 -3.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -3.9478 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 -2.9618 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -4.2010 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -2.0977 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 -3.0487 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -3.7100 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 -0.5687 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5173 -2.2241 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 -0.9902 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7458 -2.8423 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 -3.8671 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -3.1037 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 -4.8401 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -2.4763 5.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 -4.6353 5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -4.7945 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -4.8085 5.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
84 86 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
60 59 1 0 0 0 0
63 65 1 0 0 0 0
86 87 1 6 0 0 0
65 66 1 0 0 0 0
77 79 1 6 0 0 0
60 61 1 1 0 0 0
63 62 1 0 0 0 0
65 77 1 0 0 0 0
56 86 1 0 0 0 0
77 81 1 0 0 0 0
60 62 1 0 0 0 0
60 81 1 0 0 0 0
56 55 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 48 1 0 0 0 0
55 48 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
75 67 1 0 0 0 0
77 78 1 0 0 0 0
10 11 1 0 0 0 0
63 64 1 0 0 0 0
67 68 1 0 0 0 0
79 80 1 0 0 0 0
11 13 1 0 0 0 0
84 85 1 1 0 0 0
68 69 1 0 0 0 0
89 90 1 0 0 0 0
11 12 2 0 0 0 0
46 45 1 0 0 0 0
69 71 1 0 0 0 0
46 47 2 0 0 0 0
8 7 1 0 0 0 0
67 66 1 0 0 0 0
7 5 1 0 0 0 0
5 6 2 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
73 74 1 0 0 0 0
31 38 1 0 0 0 0
38 36 1 0 0 0 0
36 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
71 73 1 0 0 0 0
14 13 1 0 0 0 0
8 9 1 0 0 0 0
14 16 1 0 0 0 0
73 75 1 0 0 0 0
14 15 1 0 0 0 0
8 10 1 0 0 0 0
44 23 1 0 0 0 0
23 21 1 0 0 0 0
21 20 1 0 0 0 0
20 92 1 0 0 0 0
92 91 1 0 0 0 0
91 44 1 0 0 0 0
20 19 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
83 84 1 0 0 0 0
19 17 1 0 0 0 0
17 16 1 0 0 0 0
59 84 1 0 0 0 0
17 18 2 0 0 0 0
55 54 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
59 58 1 0 0 0 0
48 46 1 1 0 0 0
25 42 1 0 0 0 0
42 40 1 0 0 0 0
40 29 1 0 0 0 0
29 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
29 30 1 0 0 0 0
42 43 1 0 0 0 0
71 72 1 0 0 0 0
75 76 1 0 0 0 0
69 70 1 0 0 0 0
31 30 1 0 0 0 0
92 93 1 0 0 0 0
44 45 1 0 0 0 0
25 24 1 0 0 0 0
40 41 1 0 0 0 0
27 28 1 0 0 0 0
76172 1 0 0 0 0
72168 1 0 0 0 0
71167 1 6 0 0 0
67162 1 6 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
69163 1 6 0 0 0
75171 1 1 0 0 0
73169 1 1 0 0 0
74170 1 0 0 0 0
9102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
8101 1 1 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
2 97 1 1 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
3 98 1 0 0 0 0
14107 1 1 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
63159 1 6 0 0 0
65161 1 6 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
81179 1 6 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
83182 1 0 0 0 0
83183 1 0 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 6 0 0 0
87187 1 0 0 0 0
87188 1 0 0 0 0
87189 1 0 0 0 0
79176 1 0 0 0 0
79177 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
88190 1 0 0 0 0
88191 1 0 0 0 0
89192 1 6 0 0 0
55149 1 1 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
52141 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
64160 1 0 0 0 0
80178 1 0 0 0 0
85184 1 0 0 0 0
85185 1 0 0 0 0
85186 1 0 0 0 0
90193 1 0 0 0 0
37129 1 0 0 0 0
31123 1 1 0 0 0
34126 1 6 0 0 0
35127 1 0 0 0 0
36128 1 6 0 0 0
38130 1 1 0 0 0
39131 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
44136 1 1 0 0 0
20113 1 1 0 0 0
21114 1 1 0 0 0
22115 1 0 0 0 0
23116 1 6 0 0 0
93195 1 0 0 0 0
93196 1 0 0 0 0
93197 1 0 0 0 0
92194 1 1 0 0 0
41133 1 0 0 0 0
25117 1 1 0 0 0
29122 1 6 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
40132 1 6 0 0 0
42134 1 1 0 0 0
43135 1 0 0 0 0
27118 1 6 0 0 0
M END
> <DATABASE_ID>
NP0037286
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[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([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H104O28/c1-27(67)19-40(71)84-28(2)20-41(72)85-29(3)21-42(73)89-52-32(6)88-58(53(50(52)81)91-56-49(80)46(77)51(31(5)87-56)90-55-47(78)44(75)36(69)25-83-55)93-59(82)65-18-17-60(7,8)22-34(65)33-13-14-38-61(9)23-35(68)54(92-57-48(79)45(76)43(74)30(4)86-57)62(10,26-66)37(61)15-16-63(38,11)64(33,12)24-39(65)70/h13,27-32,34-39,43-58,66-70,74-81H,14-26H2,1-12H3/t27-,28-,29-,30-,31-,32+,34-,35-,36+,37+,38+,39+,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1
> <INCHI_KEY>
KQMYBSQTPZRVGO-CKHGDPAISA-N
> <FORMULA>
C65H104O28
> <MOLECULAR_WEIGHT>
1333.519
> <EXACT_MASS>
1332.671412709
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
136.35482451381705
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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>
1.50
> <JCHEM_LOGP>
0.031232790333332844
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.190676312818356
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754171774951066
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825919461656
> <JCHEM_POLAR_SURFACE_AREA>
432.8000000000001
> <JCHEM_REFRACTIVITY>
317.2694
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037286 (perennisaponin C)
RDKit 3D
197205 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0037286 (perennisaponin C)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 -2.723 3.418 6.952 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.190 2.045 6.490 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.127 1.122 6.738 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.545 2.060 5.005 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.094 0.727 4.568 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.056 -0.295 5.244 0.00 0.00 O+0 HETATM 7 O UNK 0 -4.605 0.827 3.308 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.027 -0.412 2.698 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.471 -0.696 3.105 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.890 -0.240 1.187 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.734 -1.584 0.534 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.665 -2.319 0.241 0.00 0.00 O+0 HETATM 13 O UNK 0 -3.414 -1.879 0.375 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.108 -3.238 -0.004 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.130 -3.346 -1.526 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.717 -3.561 0.535 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.714 -3.426 2.036 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.472 -4.022 2.787 0.00 0.00 O+0 HETATM 19 O UNK 0 -0.764 -2.535 2.417 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.742 -2.130 3.811 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.463 -0.619 3.814 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.531 0.018 3.089 0.00 0.00 O+0 HETATM 23 C UNK 0 0.930 -0.309 3.214 0.00 0.00 C+0 HETATM 24 O UNK 0 1.340 1.070 3.353 0.00 0.00 O+0 HETATM 25 C UNK 0 0.451 2.057 2.810 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.043 1.615 1.537 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.652 2.632 0.734 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.941 3.158 1.361 0.00 0.00 C+0 HETATM 29 C UNK 0 0.354 3.741 0.367 0.00 0.00 C+0 HETATM 30 O UNK 0 0.848 3.507 -0.971 0.00 0.00 O+0 HETATM 31 C UNK 0 0.277 4.379 -1.953 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.139 4.200 -2.058 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.521 3.089 -2.867 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.082 3.259 -4.322 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.175 3.669 -5.162 0.00 0.00 O+0 HETATM 36 C UNK 0 0.066 4.264 -4.457 0.00 0.00 C+0 HETATM 37 O UNK 0 0.756 4.053 -5.701 0.00 0.00 O+0 HETATM 38 C UNK 0 1.030 4.146 -3.285 0.00 0.00 C+0 HETATM 39 O UNK 0 2.098 5.096 -3.439 0.00 0.00 O+0 HETATM 40 C UNK 0 1.595 3.691 1.272 0.00 0.00 C+0 HETATM 41 O UNK 0 2.275 4.960 1.209 0.00 0.00 O+0 HETATM 42 C UNK 0 1.225 3.396 2.721 0.00 0.00 C+0 HETATM 43 O UNK 0 0.429 4.494 3.206 0.00 0.00 O+0 HETATM 44 C UNK 0 1.999 -1.197 3.907 0.00 0.00 C+0 HETATM 45 O UNK 0 3.213 -1.079 3.153 0.00 0.00 O+0 HETATM 46 C UNK 0 4.358 -1.396 3.816 0.00 0.00 C+0 HETATM 47 O UNK 0 4.429 -1.535 5.030 0.00 0.00 O+0 HETATM 48 C UNK 0 5.527 -1.594 2.822 0.00 0.00 C+0 HETATM 49 C UNK 0 6.847 -1.735 3.639 0.00 0.00 C+0 HETATM 50 C UNK 0 7.378 -0.380 4.114 0.00 0.00 C+0 HETATM 51 C UNK 0 7.787 0.531 2.934 0.00 0.00 C+0 HETATM 52 C UNK 0 7.470 1.996 3.287 0.00 0.00 C+0 HETATM 53 C UNK 0 9.306 0.421 2.692 0.00 0.00 C+0 HETATM 54 C UNK 0 7.052 0.116 1.634 0.00 0.00 C+0 HETATM 55 C UNK 0 5.601 -0.340 1.889 0.00 0.00 C+0 HETATM 56 C UNK 0 4.802 -0.518 0.593 0.00 0.00 C+0 HETATM 57 C UNK 0 3.805 0.347 0.330 0.00 0.00 C+0 HETATM 58 C UNK 0 2.813 0.241 -0.786 0.00 0.00 C+0 HETATM 59 C UNK 0 3.104 -0.883 -1.805 0.00 0.00 C+0 HETATM 60 C UNK 0 1.950 -1.098 -2.890 0.00 0.00 C+0 HETATM 61 C UNK 0 0.586 -1.432 -2.236 0.00 0.00 C+0 HETATM 62 C UNK 0 1.769 0.241 -3.688 0.00 0.00 C+0 HETATM 63 C UNK 0 1.700 0.100 -5.214 0.00 0.00 C+0 HETATM 64 O UNK 0 1.166 1.329 -5.744 0.00 0.00 O+0 HETATM 65 C UNK 0 0.874 -1.122 -5.668 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.468 -0.954 -5.175 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.458 -0.787 -6.195 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.315 0.547 -6.701 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.430 1.035 -7.461 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.537 0.302 -8.796 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.744 1.000 -6.652 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.217 2.324 -6.356 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.576 0.255 -5.323 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.874 -0.023 -4.771 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.833 -1.056 -5.543 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.637 -1.898 -6.390 0.00 0.00 O+0 HETATM 77 C UNK 0 1.484 -2.468 -5.143 0.00 0.00 C+0 HETATM 78 C UNK 0 0.377 -3.514 -4.871 0.00 0.00 C+0 HETATM 79 C UNK 0 2.345 -3.069 -6.300 0.00 0.00 C+0 HETATM 80 O UNK 0 3.356 -2.163 -6.718 0.00 0.00 O+0 HETATM 81 C UNK 0 2.418 -2.218 -3.885 0.00 0.00 C+0 HETATM 82 C UNK 0 2.818 -3.507 -3.138 0.00 0.00 C+0 HETATM 83 C UNK 0 3.977 -3.250 -2.172 0.00 0.00 C+0 HETATM 84 C UNK 0 3.694 -2.167 -1.092 0.00 0.00 C+0 HETATM 85 C UNK 0 2.676 -2.775 -0.090 0.00 0.00 C+0 HETATM 86 C UNK 0 5.063 -1.740 -0.295 0.00 0.00 C+0 HETATM 87 C UNK 0 6.187 -1.359 -1.308 0.00 0.00 C+0 HETATM 88 C UNK 0 5.647 -2.890 0.582 0.00 0.00 C+0 HETATM 89 C UNK 0 5.192 -2.904 2.048 0.00 0.00 C+0 HETATM 90 O UNK 0 5.800 -4.040 2.678 0.00 0.00 O+0 HETATM 91 O UNK 0 1.634 -2.579 3.901 0.00 0.00 O+0 HETATM 92 C UNK 0 0.392 -2.842 4.557 0.00 0.00 C+0 HETATM 93 C UNK 0 0.219 -4.354 4.596 0.00 0.00 C+0 HETATM 94 H UNK 0 -2.448 3.391 8.012 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.503 4.172 6.814 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.828 3.733 6.404 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.051 1.734 7.095 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.501 0.233 6.566 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.303 2.827 4.813 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.655 2.266 4.402 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.380 -1.232 3.034 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.844 -1.617 2.648 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.129 0.131 2.815 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.557 -0.795 4.192 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.018 0.378 0.937 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.750 0.276 0.746 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.838 -3.930 0.435 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.125 -3.114 -1.918 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.440 -2.627 -1.980 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.855 -4.353 -1.855 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.980 -2.865 0.115 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.403 -4.577 0.278 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.714 -2.317 4.282 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.512 -0.229 4.837 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.210 0.163 2.176 0.00 0.00 H+0 HETATM 116 H UNK 0 0.935 -0.539 2.141 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.385 2.171 3.508 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.952 2.108 -0.179 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.605 2.327 1.615 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.467 3.821 0.667 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.764 3.712 2.285 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.113 4.733 0.414 0.00 0.00 H+0 HETATM 123 H UNK 0 0.449 5.412 -1.626 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.608 2.983 -2.797 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.073 2.182 -2.447 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.805 2.277 -4.702 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.763 4.122 -5.928 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.323 5.288 -4.516 0.00 0.00 H+0 HETATM 129 H UNK 0 1.083 3.122 -5.713 0.00 0.00 H+0 HETATM 130 H UNK 0 1.514 3.164 -3.289 0.00 0.00 H+0 HETATM 131 H UNK 0 2.339 5.073 -4.387 0.00 0.00 H+0 HETATM 132 H UNK 0 2.306 2.942 0.911 0.00 0.00 H+0 HETATM 133 H UNK 0 2.561 5.064 0.281 0.00 0.00 H+0 HETATM 134 H UNK 0 2.120 3.377 3.354 0.00 0.00 H+0 HETATM 135 H UNK 0 0.969 5.290 3.019 0.00 0.00 H+0 HETATM 136 H UNK 0 2.152 -0.847 4.937 0.00 0.00 H+0 HETATM 137 H UNK 0 6.700 -2.381 4.514 0.00 0.00 H+0 HETATM 138 H UNK 0 7.620 -2.221 3.031 0.00 0.00 H+0 HETATM 139 H UNK 0 6.606 0.107 4.724 0.00 0.00 H+0 HETATM 140 H UNK 0 8.229 -0.541 4.788 0.00 0.00 H+0 HETATM 141 H UNK 0 6.399 2.148 3.457 0.00 0.00 H+0 HETATM 142 H UNK 0 7.777 2.673 2.482 0.00 0.00 H+0 HETATM 143 H UNK 0 7.996 2.303 4.198 0.00 0.00 H+0 HETATM 144 H UNK 0 9.601 -0.613 2.479 0.00 0.00 H+0 HETATM 145 H UNK 0 9.873 0.754 3.568 0.00 0.00 H+0 HETATM 146 H UNK 0 9.616 1.039 1.841 0.00 0.00 H+0 HETATM 147 H UNK 0 7.071 0.944 0.913 0.00 0.00 H+0 HETATM 148 H UNK 0 7.610 -0.705 1.173 0.00 0.00 H+0 HETATM 149 H UNK 0 5.142 0.495 2.438 0.00 0.00 H+0 HETATM 150 H UNK 0 3.631 1.173 1.014 0.00 0.00 H+0 HETATM 151 H UNK 0 1.837 0.108 -0.313 0.00 0.00 H+0 HETATM 152 H UNK 0 2.780 1.210 -1.297 0.00 0.00 H+0 HETATM 153 H UNK 0 3.930 -0.496 -2.415 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.255 -1.199 -2.890 0.00 0.00 H+0 HETATM 155 H UNK 0 0.478 -2.486 -1.986 0.00 0.00 H+0 HETATM 156 H UNK 0 0.397 -0.856 -1.328 0.00 0.00 H+0 HETATM 157 H UNK 0 2.601 0.929 -3.492 0.00 0.00 H+0 HETATM 158 H UNK 0 0.887 0.783 -3.322 0.00 0.00 H+0 HETATM 159 H UNK 0 2.717 0.026 -5.611 0.00 0.00 H+0 HETATM 160 H UNK 0 0.343 1.080 -6.222 0.00 0.00 H+0 HETATM 161 H UNK 0 0.847 -1.124 -6.765 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.277 -1.510 -7.001 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.187 2.078 -7.695 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.288 0.770 -9.439 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.809 -0.750 -8.668 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.573 0.318 -9.317 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.548 0.548 -7.246 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.521 2.796 -5.846 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.049 0.874 -4.589 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.375 0.815 -4.844 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.726 -1.603 -4.599 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.520 -1.909 -5.964 0.00 0.00 H+0 HETATM 173 H UNK 0 0.798 -4.501 -4.648 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.263 -3.640 -5.753 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.272 -3.239 -4.038 0.00 0.00 H+0 HETATM 176 H UNK 0 2.826 -4.005 -6.000 0.00 0.00 H+0 HETATM 177 H UNK 0 1.716 -3.288 -7.172 0.00 0.00 H+0 HETATM 178 H UNK 0 3.890 -2.617 -7.395 0.00 0.00 H+0 HETATM 179 H UNK 0 3.365 -1.837 -4.298 0.00 0.00 H+0 HETATM 180 H UNK 0 3.153 -4.267 -3.851 0.00 0.00 H+0 HETATM 181 H UNK 0 1.970 -3.948 -2.607 0.00 0.00 H+0 HETATM 182 H UNK 0 4.830 -2.962 -2.793 0.00 0.00 H+0 HETATM 183 H UNK 0 4.251 -4.201 -1.701 0.00 0.00 H+0 HETATM 184 H UNK 0 2.439 -2.098 0.733 0.00 0.00 H+0 HETATM 185 H UNK 0 1.730 -3.049 -0.550 0.00 0.00 H+0 HETATM 186 H UNK 0 3.053 -3.710 0.335 0.00 0.00 H+0 HETATM 187 H UNK 0 5.893 -0.569 -2.003 0.00 0.00 H+0 HETATM 188 H UNK 0 6.517 -2.224 -1.891 0.00 0.00 H+0 HETATM 189 H UNK 0 7.088 -0.990 -0.813 0.00 0.00 H+0 HETATM 190 H UNK 0 6.746 -2.842 0.589 0.00 0.00 H+0 HETATM 191 H UNK 0 5.443 -3.867 0.129 0.00 0.00 H+0 HETATM 192 H UNK 0 4.119 -3.104 2.092 0.00 0.00 H+0 HETATM 193 H UNK 0 5.400 -4.840 2.295 0.00 0.00 H+0 HETATM 194 H UNK 0 0.451 -2.476 5.590 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.736 -4.635 5.049 0.00 0.00 H+0 HETATM 196 H UNK 0 0.286 -4.795 3.596 0.00 0.00 H+0 HETATM 197 H UNK 0 1.026 -4.809 5.183 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 4 1 3 97 CONECT 3 2 98 CONECT 4 5 2 99 100 CONECT 5 7 6 4 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 9 10 101 CONECT 9 8 102 103 104 CONECT 10 11 8 105 106 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 16 15 107 CONECT 15 14 108 109 110 CONECT 16 14 17 111 112 CONECT 17 19 16 18 CONECT 18 17 CONECT 19 20 17 CONECT 20 21 92 19 113 CONECT 21 23 20 22 114 CONECT 22 21 115 CONECT 23 44 21 24 116 CONECT 24 23 25 CONECT 25 42 26 24 117 CONECT 26 27 25 CONECT 27 29 26 28 118 CONECT 28 27 119 120 121 CONECT 29 40 27 30 122 CONECT 30 29 31 CONECT 31 38 32 30 123 CONECT 32 33 31 CONECT 33 34 32 124 125 CONECT 34 36 33 35 126 CONECT 35 34 127 CONECT 36 38 34 37 128 CONECT 37 36 129 CONECT 38 31 36 39 130 CONECT 39 38 131 CONECT 40 42 29 41 132 CONECT 41 40 133 CONECT 42 25 40 43 134 CONECT 43 42 135 CONECT 44 23 91 45 136 CONECT 45 46 44 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 89 55 49 46 CONECT 49 48 50 137 138 CONECT 50 49 51 139 140 CONECT 51 50 54 52 53 CONECT 52 51 141 142 143 CONECT 53 51 144 145 146 CONECT 54 55 51 147 148 CONECT 55 56 48 54 149 CONECT 56 57 86 55 CONECT 57 56 58 150 CONECT 58 57 59 151 152 CONECT 59 60 84 58 153 CONECT 60 59 61 62 81 CONECT 61 60 154 155 156 CONECT 62 63 60 157 158 CONECT 63 65 62 64 159 CONECT 64 63 160 CONECT 65 63 66 77 161 CONECT 66 65 67 CONECT 67 75 68 66 162 CONECT 68 67 69 CONECT 69 68 71 70 163 CONECT 70 69 164 165 166 CONECT 71 69 73 72 167 CONECT 72 71 168 CONECT 73 74 71 75 169 CONECT 74 73 170 CONECT 75 67 73 76 171 CONECT 76 75 172 CONECT 77 79 65 81 78 CONECT 78 77 173 174 175 CONECT 79 77 80 176 177 CONECT 80 79 178 CONECT 81 77 60 82 179 CONECT 82 81 83 180 181 CONECT 83 82 84 182 183 CONECT 84 86 85 83 59 CONECT 85 84 184 185 186 CONECT 86 84 87 56 88 CONECT 87 86 187 188 189 CONECT 88 86 89 190 191 CONECT 89 88 48 90 192 CONECT 90 89 193 CONECT 91 92 44 CONECT 92 20 91 93 194 CONECT 93 92 195 196 197 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 8 CONECT 102 9 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 20 CONECT 114 21 CONECT 115 22 CONECT 116 23 CONECT 117 25 CONECT 118 27 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 31 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 36 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 44 CONECT 137 49 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 52 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 54 CONECT 149 55 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 61 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 65 CONECT 162 67 CONECT 163 69 CONECT 164 70 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 78 CONECT 174 78 CONECT 175 78 CONECT 176 79 CONECT 177 79 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 82 CONECT 182 83 CONECT 183 83 CONECT 184 85 CONECT 185 85 CONECT 186 85 CONECT 187 87 CONECT 188 87 CONECT 189 87 CONECT 190 88 CONECT 191 88 CONECT 192 89 CONECT 193 90 CONECT 194 92 CONECT 195 93 CONECT 196 93 CONECT 197 93 MASTER 0 0 0 0 0 0 0 0 197 0 410 0 END SMILES for NP0037286 (perennisaponin C)[H]OC([H])([H])[C@]1(C([H])([H])[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([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] INCHI for NP0037286 (perennisaponin C)InChI=1S/C65H104O28/c1-27(67)19-40(71)84-28(2)20-41(72)85-29(3)21-42(73)89-52-32(6)88-58(53(50(52)81)91-56-49(80)46(77)51(31(5)87-56)90-55-47(78)44(75)36(69)25-83-55)93-59(82)65-18-17-60(7,8)22-34(65)33-13-14-38-61(9)23-35(68)54(92-57-48(79)45(76)43(74)30(4)86-57)62(10,26-66)37(61)15-16-63(38,11)64(33,12)24-39(65)70/h13,27-32,34-39,43-58,66-70,74-81H,14-26H2,1-12H3/t27-,28-,29-,30-,31-,32+,34-,35-,36+,37+,38+,39+,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1 3D Structure for NP0037286 (perennisaponin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H104O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1333.5190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1332.67141 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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(C([H])([H])[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([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H104O28/c1-27(67)19-40(71)84-28(2)20-41(72)85-29(3)21-42(73)89-52-32(6)88-58(53(50(52)81)91-56-49(80)46(77)51(31(5)87-56)90-55-47(78)44(75)36(69)25-83-55)93-59(82)65-18-17-60(7,8)22-34(65)33-13-14-38-61(9)23-35(68)54(92-57-48(79)45(76)43(74)30(4)86-57)62(10,26-66)37(61)15-16-63(38,11)64(33,12)24-39(65)70/h13,27-32,34-39,43-58,66-70,74-81H,14-26H2,1-12H3/t27-,28-,29-,30-,31-,32+,34-,35-,36+,37+,38+,39+,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KQMYBSQTPZRVGO-CKHGDPAISA-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 | 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 | 101843603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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