Showing NP-Card for ardisianoside J (NP0032672)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:24:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ardisianoside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ARDISIANOSIDE J belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ardisianoside J is found in Ardisia japonica. ardisianoside J was first documented in 2007 (Chang, X., et al.). Based on a literature review very few articles have been published on ARDISIANOSIDE J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032672 (ardisianoside J)
Mrv1652306202101243D
160169 0 0 0 0 999 V2000
3.6147 5.9930 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 5.7812 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6820 5.2938 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 4.9843 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9152 3.9259 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 2.6315 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8124 1.7831 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6845 2.3319 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.2660 -0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 0.8471 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6889 0.8461 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.5868 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7401 0.9594 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -0.0705 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1483 -1.3208 -0.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1433 -2.4781 -0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7503 -2.8797 0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6309 -3.5709 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.5721 1.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0429 -1.8949 2.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2408 -2.8212 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9197 -4.1398 1.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6414 -5.1627 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9281 -6.1812 0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4174 -7.1320 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 -7.8600 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 -8.6632 2.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7323 -7.4376 1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.7352 -8.2752 -0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.2523 -7.1348 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4600 -5.7059 1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2991 -5.1445 2.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2924 -4.8420 1.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0242 -3.8737 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.3554 1.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0915 0.9237 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -0.5396 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 3.0617 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1248 3.7349 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.1577 -1.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3747 5.4886 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 6.8989 -1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1116 7.1158 -1.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4311 8.5048 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 7.6037 -2.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2172 9.0303 -2.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 7.2750 -3.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8288 7.8153 -4.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.7681 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0366 5.5241 -3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 3.1376 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3581 2.7775 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.4207 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 -0.2233 -0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0443 -1.7160 -0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5570 -1.9444 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 0.4716 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5308 -0.1297 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3176 1.9416 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5104 2.5976 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 6.2274 -1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4322 7.2669 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 6.8215 -1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4813 8.0788 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 7.0689 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1534 7.5175 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 5.0625 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 6.3190 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 6.7378 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 5.0144 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 4.6973 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 2.7454 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.8314 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.7029 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 0.2235 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 0.3576 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3664 -2.3197 3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 -0.9821 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -3.0574 3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9883 -2.2195 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 -5.8951 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -5.4315 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -4.4944 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -3.2816 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -5.8068 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5024 -6.9518 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -8.8490 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4803 -7.5756 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1009 -4.0463 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9328 -2.8211 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 -3.9587 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 1.8210 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 0.8720 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 1.0817 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 0.3998 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5528 5.5273 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0817 9.2164 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 7.7657 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 8.7370 -4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 5.3040 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 6.0944 -3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 4.1654 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.6130 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 -0.1567 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -2.2904 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 -2.0959 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -2.7773 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4765 0.4382 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6749 -0.9558 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 2.0224 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2394 1.9890 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 5.9646 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2131 6.8424 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9032 7.8769 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
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74158 1 0 0 0 0
M END
3D MOL for NP0032672 (ardisianoside J)
RDKit 3D
160169 0 0 0 0 0 0 0 0999 V2000
3.6147 5.9930 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 5.7812 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6820 5.2938 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 4.9843 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9152 3.9259 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 2.6315 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8124 1.7831 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6845 2.3319 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.2660 -0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 0.8471 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 0.8461 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.5868 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7401 0.9594 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -0.0705 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1483 -1.3208 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -2.4781 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -2.8797 0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6309 -3.5709 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2408 -2.8212 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1784 -5.0420 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4654 -7.8600 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 -8.6632 2.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7323 -7.4376 1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7114 -8.5853 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7352 -8.2752 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1265 -7.7000 -1.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2523 -7.1348 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1950 -0.5396 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 3.0617 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1248 3.7349 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.1577 -1.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3788 7.2750 -3.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6202 5.7681 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0366 5.5241 -3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 3.1376 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3581 2.7775 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.4207 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 -0.2233 -0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0443 -1.7160 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 -1.9444 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5308 -0.1297 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3176 1.9416 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5104 2.5976 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 6.2274 -1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4322 7.2669 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 6.8215 -1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1534 7.5175 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 5.0625 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 6.3190 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8456 5.0144 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 4.6973 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 2.7454 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.8314 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.7029 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8038 4.1654 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.6130 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 -0.1567 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -2.2904 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 -2.0959 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -2.7773 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2394 1.9890 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2131 6.8424 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2479 8.4975 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 7.8769 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 8.1612 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0
21 22 1 0
24 22 1 0
63 7 1 0
67 68 1 0
69 70 1 0
24 25 1 0
22 43 1 0
27 26 1 0
26 25 1 0
27 43 1 0
59 60 1 0
65 66 1 0
59 57 1 0
27 39 1 0
43 42 1 0
42 40 1 0
40 31 1 0
39 31 1 0
57 55 1 0
55 52 1 0
52 51 1 0
51 50 1 0
55 56 1 0
57 58 1 0
39 38 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 38 1 0
14 13 1 0
45 46 1 1
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17 18 1 1
48 61 1 0
22 23 1 1
61 9 1 0
27 28 1 1
9 10 1 0
39119 1 6
10 11 1 0
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11 12 1 0
45 47 1 0
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9 8 1 0
43 44 1 6
61 62 1 0
34 35 1 0
28 29 1 0
48 49 1 0
24104 1 6
15 14 1 0
40 41 1 0
53 54 1 0
50 59 1 0
7 6 1 0
15 16 1 0
14 45 1 0
45 19 1 0
17 16 1 0
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6 69 1 0
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75 73 1 0
73 71 1 0
71 4 1 0
4 3 1 0
3 2 1 0
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6 5 1 0
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29 30 2 0
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34 36 1 6
17 24 1 0
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19 20 1 0
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52 53 1 0
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7 8 1 0
12 13 1 0
75 76 1 0
2 1 1 0
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53136 1 0
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52135 1 1
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12 87 1 6
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16 91 1 0
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26107 1 0
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33111 1 0
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44125 1 0
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75159 1 1
4 81 1 1
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 6
71155 1 6
73157 1 6
74158 1 0
M END
3D SDF for NP0032672 (ardisianoside J)
Mrv1652306202101243D
160169 0 0 0 0 999 V2000
3.6147 5.9930 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 5.7812 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6820 5.2938 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 4.9843 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9152 3.9259 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 2.6315 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8124 1.7831 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6845 2.3319 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.2660 -0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 0.8471 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6889 0.8461 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.5868 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7401 0.9594 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -0.0705 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1483 -1.3208 -0.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1433 -2.4781 -0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7503 -2.8797 0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6309 -3.5709 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.5721 1.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0429 -1.8949 2.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2408 -2.8212 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9197 -4.1398 1.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1784 -5.0420 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9899 -3.8493 0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6414 -5.1627 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4654 -7.8600 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7323 -7.4376 1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3157 -0.3554 1.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0915 0.9237 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -0.5396 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 3.0617 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1248 3.7349 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.1577 -1.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3747 5.4886 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 6.8989 -1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4311 8.5048 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3788 7.2750 -3.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8288 7.8153 -4.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.7681 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0366 5.5241 -3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 3.1376 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3581 2.7775 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.4207 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 -0.2233 -0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0443 -1.7160 -0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5570 -1.9444 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 0.4716 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5308 -0.1297 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3176 1.9416 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5104 2.5976 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 6.2274 -1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4322 7.2669 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 6.8215 -1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4813 8.0788 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 7.0689 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1534 7.5175 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 5.0625 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 6.3190 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 6.7378 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 5.0144 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 4.6973 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 2.7454 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.8314 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.7029 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 0.2235 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 0.3576 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.6027 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 0.3056 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6917 -3.0574 3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9883 -2.2195 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4173 -4.4944 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4336 6.6583 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 8.5671 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 7.2746 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 9.2164 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 7.7657 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 8.7370 -4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 5.3040 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 6.0944 -3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 4.1654 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.6130 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 -0.1567 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -2.2904 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 -2.0959 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -2.7773 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4765 0.4382 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6749 -0.9558 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 2.0224 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2394 1.9890 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 5.9646 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2131 6.8424 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 6.1621 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 8.4975 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 7.8769 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 8.1612 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
24 22 1 0 0 0 0
63 7 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
24 25 1 0 0 0 0
22 43 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
27 43 1 0 0 0 0
59 60 1 0 0 0 0
65 66 1 0 0 0 0
59 57 1 0 0 0 0
27 39 1 0 0 0 0
43 42 1 0 0 0 0
42 40 1 0 0 0 0
40 31 1 0 0 0 0
39 31 1 0 0 0 0
57 55 1 0 0 0 0
55 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
39 38 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 38 1 0 0 0 0
14 13 1 0 0 0 0
45 46 1 1 0 0 0
12 48 1 0 0 0 0
17 18 1 1 0 0 0
48 61 1 0 0 0 0
22 23 1 1 0 0 0
61 9 1 0 0 0 0
27 28 1 1 0 0 0
9 10 1 0 0 0 0
39119 1 6 0 0 0
10 11 1 0 0 0 0
31 29 1 1 0 0 0
11 12 1 0 0 0 0
45 47 1 0 0 0 0
19 96 1 6 0 0 0
9 8 1 0 0 0 0
43 44 1 6 0 0 0
61 62 1 0 0 0 0
34 35 1 0 0 0 0
28 29 1 0 0 0 0
48 49 1 0 0 0 0
24104 1 6 0 0 0
15 14 1 0 0 0 0
40 41 1 0 0 0 0
53 54 1 0 0 0 0
50 59 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
14 45 1 0 0 0 0
45 19 1 0 0 0 0
17 16 1 0 0 0 0
17 19 1 0 0 0 0
6 69 1 0 0 0 0
69 67 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 75 1 0 0 0 0
4 5 1 0 0 0 0
73 74 1 0 0 0 0
6 5 1 0 0 0 0
50 49 1 0 0 0 0
67 64 1 0 0 0 0
29 30 2 0 0 0 0
64 63 1 0 0 0 0
34 36 1 6 0 0 0
17 24 1 0 0 0 0
36116 1 0 0 0 0
19 20 1 0 0 0 0
36 37 2 0 0 0 0
52 53 1 0 0 0 0
64 65 1 0 0 0 0
7 8 1 0 0 0 0
12 13 1 0 0 0 0
75 76 1 0 0 0 0
2 1 1 0 0 0 0
71 72 1 0 0 0 0
58142 1 0 0 0 0
50134 1 1 0 0 0
55139 1 6 0 0 0
56140 1 0 0 0 0
57141 1 1 0 0 0
59143 1 6 0 0 0
53136 1 0 0 0 0
53137 1 0 0 0 0
52135 1 1 0 0 0
54138 1 0 0 0 0
60144 1 0 0 0 0
70154 1 0 0 0 0
7 83 1 6 0 0 0
67151 1 1 0 0 0
68152 1 0 0 0 0
69153 1 6 0 0 0
6 82 1 1 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
64147 1 6 0 0 0
66150 1 0 0 0 0
12 87 1 6 0 0 0
9 84 1 6 0 0 0
61145 1 1 0 0 0
62146 1 0 0 0 0
48133 1 1 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
14 88 1 6 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
40120 1 1 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
44126 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
41121 1 0 0 0 0
72156 1 0 0 0 0
76160 1 0 0 0 0
75159 1 1 0 0 0
4 81 1 1 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 6 0 0 0
71155 1 6 0 0 0
73157 1 6 0 0 0
74158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032672
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC(=O)[C@@]7(C([H])([H])C([H])([H])[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1
> <INCHI_KEY>
SYINIHYNGYHPRE-KORAFSQNSA-N
> <FORMULA>
C53H84O23
> <MOLECULAR_WEIGHT>
1089.232
> <EXACT_MASS>
1088.540338965
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
114.68016136744737
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(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]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
-1.020294389999999
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.294451198262657
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841768424913083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375
> <JCHEM_POLAR_SURFACE_AREA>
359.97
> <JCHEM_REFRACTIVITY>
255.18770000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(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]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032672 (ardisianoside J)
RDKit 3D
160169 0 0 0 0 0 0 0 0999 V2000
3.6147 5.9930 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 5.7812 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6820 5.2938 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 4.9843 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9152 3.9259 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 2.6315 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8124 1.7831 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6845 2.3319 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.2660 -0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 0.8471 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 0.8461 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.5868 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7401 0.9594 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -0.0705 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1483 -1.3208 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -2.4781 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -2.8797 0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6309 -3.5709 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.5721 1.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0429 -1.8949 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 -2.8212 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -4.1398 1.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1784 -5.0420 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9899 -3.8493 0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6414 -5.1627 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 -5.9763 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9281 -6.1812 0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4174 -7.1320 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4654 -7.8600 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 -8.6632 2.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7323 -7.4376 1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7114 -8.5853 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7352 -8.2752 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1265 -7.7000 -1.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2523 -7.1348 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5170 -8.8509 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4014 -8.8289 -2.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0829 -6.5845 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 -7.0256 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3165 -6.2714 2.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4600 -5.7059 1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2991 -5.1445 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2924 -4.8420 1.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0242 -3.8737 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.3554 1.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0915 0.9237 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -0.5396 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 3.0617 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1248 3.7349 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.1577 -1.8412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3747 5.4886 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 6.8989 -1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1116 7.1158 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 8.5048 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 7.6037 -2.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2172 9.0303 -2.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 7.2750 -3.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8288 7.8153 -4.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.7681 -3.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0366 5.5241 -3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 3.1376 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3581 2.7775 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.4207 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 -0.2233 -0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0443 -1.7160 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 -1.9444 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 0.4716 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5308 -0.1297 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3176 1.9416 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5104 2.5976 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 6.2274 -1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4322 7.2669 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 6.8215 -1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4813 8.0788 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 7.0689 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1534 7.5175 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 5.0625 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 6.3190 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 6.7378 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 5.0144 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 4.6973 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 2.7454 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.8314 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.7029 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 0.2235 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 0.3576 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.6027 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 0.3056 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 -1.0905 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 -1.6147 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -3.3342 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -2.1955 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -4.6365 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 -3.1678 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 -3.4716 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 -1.2164 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -2.3197 3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 -0.9821 3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 -3.0574 3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9883 -2.2195 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 -5.8951 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -5.4315 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -4.4944 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -3.2816 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -5.8068 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 -4.9428 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 -5.4882 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -6.9518 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2414 -8.8490 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 -9.4879 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4803 -7.5756 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2927 -9.1964 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7698 -6.3067 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8576 -6.7620 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9984 -7.9028 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1684 -9.7327 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5402 -6.3316 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6223 -5.6844 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -7.9299 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6685 -6.6656 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8628 -5.0753 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7648 -5.4532 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8276 -4.2234 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1009 -4.0463 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9328 -2.8211 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 -3.9587 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 1.8210 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 0.8720 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 1.0817 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 0.3998 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.8494 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -1.2681 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 3.5244 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 5.5273 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 7.3152 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 6.6400 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 6.6583 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 8.5671 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 7.2746 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 9.2164 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 7.7657 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 8.7370 -4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 5.3040 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 6.0944 -3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 4.1654 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.6130 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 -0.1567 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -2.2904 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 -2.0959 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -2.7773 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4765 0.4382 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6749 -0.9558 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 2.0224 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2394 1.9890 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 5.9646 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2131 6.8424 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 6.1621 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 8.4975 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 7.8769 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 8.1612 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0
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63 7 1 0
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2 1 1 0
71 72 1 0
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50134 1 1
55139 1 6
56140 1 0
57141 1 1
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76160 1 0
75159 1 1
4 81 1 1
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 6
71155 1 6
73157 1 6
74158 1 0
M END
PDB for NP0032672 (ardisianoside J)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 3.615 5.993 1.969 0.00 0.00 C+0 HETATM 2 C UNK 0 4.377 5.781 0.666 0.00 0.00 C+0 HETATM 3 O UNK 0 5.682 5.294 1.002 0.00 0.00 O+0 HETATM 4 C UNK 0 6.483 4.984 -0.144 0.00 0.00 C+0 HETATM 5 O UNK 0 5.915 3.926 -0.913 0.00 0.00 O+0 HETATM 6 C UNK 0 6.057 2.632 -0.287 0.00 0.00 C+0 HETATM 7 C UNK 0 4.812 1.783 -0.647 0.00 0.00 C+0 HETATM 8 O UNK 0 3.684 2.332 0.044 0.00 0.00 O+0 HETATM 9 C UNK 0 2.466 2.266 -0.710 0.00 0.00 C+0 HETATM 10 C UNK 0 1.915 0.847 -0.853 0.00 0.00 C+0 HETATM 11 O UNK 0 0.689 0.846 -1.583 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.349 1.587 -0.927 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.740 0.959 0.293 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.727 -0.071 0.170 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.148 -1.321 -0.492 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.143 -2.478 -0.545 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.750 -2.880 0.832 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.631 -3.571 1.647 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.311 -1.572 1.505 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.043 -1.895 2.823 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.241 -2.821 2.590 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.920 -4.140 1.821 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.178 -5.042 2.861 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.990 -3.849 0.578 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.641 -5.163 -0.167 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.866 -5.976 -0.597 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.928 -6.181 0.495 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.417 -7.132 1.479 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.465 -7.860 2.001 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.369 -8.663 2.912 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.732 -7.438 1.291 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.711 -8.585 1.030 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.735 -8.275 -0.074 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.127 -7.700 -1.378 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.252 -7.135 -2.260 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.517 -8.851 -2.181 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.401 -8.829 -2.692 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.083 -6.585 -1.098 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.094 -7.026 -0.026 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.316 -6.271 2.121 0.00 0.00 C+0 HETATM 41 O UNK 0 -9.460 -5.706 1.488 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.299 -5.144 2.416 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.292 -4.842 1.252 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.024 -3.874 0.263 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.316 -0.355 1.592 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.091 0.924 2.022 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.195 -0.540 2.638 0.00 0.00 C+0 HETATM 48 C UNK 0 0.063 3.062 -0.666 0.00 0.00 C+0 HETATM 49 O UNK 0 0.125 3.735 -1.939 0.00 0.00 O+0 HETATM 50 C UNK 0 0.011 5.158 -1.841 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.375 5.489 -1.719 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.605 6.899 -1.650 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.112 7.116 -1.450 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.431 8.505 -1.424 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.099 7.604 -2.921 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.217 9.030 -2.851 0.00 0.00 O+0 HETATM 57 C UNK 0 0.379 7.275 -3.133 0.00 0.00 C+0 HETATM 58 O UNK 0 0.829 7.815 -4.388 0.00 0.00 O+0 HETATM 59 C UNK 0 0.620 5.768 -3.118 0.00 0.00 C+0 HETATM 60 O UNK 0 2.037 5.524 -3.193 0.00 0.00 O+0 HETATM 61 C UNK 0 1.435 3.138 0.021 0.00 0.00 C+0 HETATM 62 O UNK 0 1.358 2.777 1.406 0.00 0.00 O+0 HETATM 63 O UNK 0 4.950 0.421 -0.245 0.00 0.00 O+0 HETATM 64 C UNK 0 6.076 -0.223 -0.856 0.00 0.00 C+0 HETATM 65 C UNK 0 6.044 -1.716 -0.496 0.00 0.00 C+0 HETATM 66 O UNK 0 6.557 -1.944 0.815 0.00 0.00 O+0 HETATM 67 C UNK 0 7.364 0.472 -0.402 0.00 0.00 C+0 HETATM 68 O UNK 0 8.531 -0.130 -0.974 0.00 0.00 O+0 HETATM 69 C UNK 0 7.318 1.942 -0.829 0.00 0.00 C+0 HETATM 70 O UNK 0 8.510 2.598 -0.365 0.00 0.00 O+0 HETATM 71 C UNK 0 6.668 6.227 -1.043 0.00 0.00 C+0 HETATM 72 O UNK 0 7.432 7.267 -0.395 0.00 0.00 O+0 HETATM 73 C UNK 0 5.307 6.822 -1.413 0.00 0.00 C+0 HETATM 74 O UNK 0 5.481 8.079 -2.095 0.00 0.00 O+0 HETATM 75 C UNK 0 4.457 7.069 -0.161 0.00 0.00 C+0 HETATM 76 O UNK 0 3.153 7.518 -0.558 0.00 0.00 O+0 HETATM 77 H UNK 0 3.585 5.063 2.546 0.00 0.00 H+0 HETATM 78 H UNK 0 2.586 6.319 1.787 0.00 0.00 H+0 HETATM 79 H UNK 0 4.115 6.738 2.597 0.00 0.00 H+0 HETATM 80 H UNK 0 3.846 5.014 0.095 0.00 0.00 H+0 HETATM 81 H UNK 0 7.467 4.697 0.239 0.00 0.00 H+0 HETATM 82 H UNK 0 6.119 2.745 0.803 0.00 0.00 H+0 HETATM 83 H UNK 0 4.646 1.831 -1.732 0.00 0.00 H+0 HETATM 84 H UNK 0 2.626 2.703 -1.705 0.00 0.00 H+0 HETATM 85 H UNK 0 2.617 0.224 -1.415 0.00 0.00 H+0 HETATM 86 H UNK 0 1.786 0.358 0.120 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.199 1.603 -1.620 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.546 0.306 -0.461 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.860 -1.091 -1.524 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.215 -1.615 -0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.634 -3.334 -1.003 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.951 -2.196 -1.234 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.551 -4.636 1.422 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.640 -3.168 1.425 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.759 -3.472 2.725 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.102 -1.216 0.823 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.366 -2.320 3.568 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.441 -0.982 3.277 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.692 -3.057 3.562 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.988 -2.220 2.071 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.664 -5.895 2.418 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.842 -5.431 3.635 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.417 -4.494 3.417 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.608 -3.282 -0.131 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.995 -5.807 0.435 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.072 -4.943 -1.076 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.311 -5.488 -1.471 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.502 -6.952 -0.946 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.241 -8.849 1.954 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.154 -9.488 0.744 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.480 -7.576 0.321 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.293 -9.196 -0.290 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.770 -6.307 -1.764 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.858 -6.762 -3.213 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.998 -7.903 -2.496 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.168 -9.733 -2.318 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.540 -6.332 -2.017 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.622 -5.684 -0.810 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.621 -7.930 -0.449 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.668 -6.666 3.084 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.863 -5.075 2.112 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.765 -5.453 3.316 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.828 -4.223 2.694 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.101 -4.046 0.238 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.933 -2.821 0.528 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.659 -3.959 -0.763 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.467 1.821 1.941 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.421 0.872 3.065 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.975 1.082 1.394 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.655 0.400 2.808 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.594 -0.849 3.608 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.444 -1.268 2.331 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.704 3.524 -0.032 0.00 0.00 H+0 HETATM 134 H UNK 0 0.553 5.527 -0.964 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.089 7.315 -0.774 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.681 6.640 -2.257 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.434 6.658 -0.508 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.373 8.567 -1.176 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.672 7.275 -3.797 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.082 9.216 -2.420 0.00 0.00 H+0 HETATM 141 H UNK 0 0.992 7.766 -2.368 0.00 0.00 H+0 HETATM 142 H UNK 0 0.497 8.737 -4.393 0.00 0.00 H+0 HETATM 143 H UNK 0 0.178 5.304 -4.008 0.00 0.00 H+0 HETATM 144 H UNK 0 2.348 6.094 -3.925 0.00 0.00 H+0 HETATM 145 H UNK 0 1.804 4.165 0.019 0.00 0.00 H+0 HETATM 146 H UNK 0 2.282 2.613 1.681 0.00 0.00 H+0 HETATM 147 H UNK 0 5.960 -0.157 -1.946 0.00 0.00 H+0 HETATM 148 H UNK 0 6.664 -2.290 -1.192 0.00 0.00 H+0 HETATM 149 H UNK 0 5.018 -2.096 -0.537 0.00 0.00 H+0 HETATM 150 H UNK 0 6.164 -2.777 1.133 0.00 0.00 H+0 HETATM 151 H UNK 0 7.476 0.438 0.690 0.00 0.00 H+0 HETATM 152 H UNK 0 8.675 -0.956 -0.470 0.00 0.00 H+0 HETATM 153 H UNK 0 7.349 2.022 -1.923 0.00 0.00 H+0 HETATM 154 H UNK 0 9.239 1.989 -0.604 0.00 0.00 H+0 HETATM 155 H UNK 0 7.210 5.965 -1.959 0.00 0.00 H+0 HETATM 156 H UNK 0 8.213 6.842 0.005 0.00 0.00 H+0 HETATM 157 H UNK 0 4.769 6.162 -2.104 0.00 0.00 H+0 HETATM 158 H UNK 0 6.248 8.498 -1.649 0.00 0.00 H+0 HETATM 159 H UNK 0 4.903 7.877 0.432 0.00 0.00 H+0 HETATM 160 H UNK 0 3.322 8.161 -1.276 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 75 1 80 CONECT 3 4 2 CONECT 4 71 3 5 81 CONECT 5 4 6 CONECT 6 7 69 5 82 CONECT 7 63 6 8 83 CONECT 8 9 7 CONECT 9 61 10 8 84 CONECT 10 9 11 85 86 CONECT 11 10 12 CONECT 12 48 11 13 87 CONECT 13 14 12 CONECT 14 13 15 45 88 CONECT 15 14 16 89 90 CONECT 16 15 17 91 92 CONECT 17 18 16 19 24 CONECT 18 17 93 94 95 CONECT 19 96 45 17 20 CONECT 20 21 19 97 98 CONECT 21 20 22 99 100 CONECT 22 21 24 43 23 CONECT 23 22 101 102 103 CONECT 24 22 25 104 17 CONECT 25 24 26 105 106 CONECT 26 27 25 107 108 CONECT 27 26 43 39 28 CONECT 28 27 29 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 40 39 32 29 CONECT 32 31 33 109 110 CONECT 33 32 34 111 112 CONECT 34 33 38 35 36 CONECT 35 34 113 114 115 CONECT 36 34 116 37 CONECT 37 36 CONECT 38 39 34 117 118 CONECT 39 27 31 38 119 CONECT 40 42 31 41 120 CONECT 41 40 121 CONECT 42 43 40 122 123 CONECT 43 22 27 42 44 CONECT 44 43 124 125 126 CONECT 45 46 47 14 19 CONECT 46 45 127 128 129 CONECT 47 45 130 131 132 CONECT 48 12 61 49 133 CONECT 49 48 50 CONECT 50 51 59 49 134 CONECT 51 52 50 CONECT 52 55 51 53 135 CONECT 53 54 52 136 137 CONECT 54 53 138 CONECT 55 57 52 56 139 CONECT 56 55 140 CONECT 57 59 55 58 141 CONECT 58 57 142 CONECT 59 60 57 50 143 CONECT 60 59 144 CONECT 61 48 9 62 145 CONECT 62 61 146 CONECT 63 7 64 CONECT 64 67 63 65 147 CONECT 65 66 64 148 149 CONECT 66 65 150 CONECT 67 68 69 64 151 CONECT 68 67 152 CONECT 69 70 6 67 153 CONECT 70 69 154 CONECT 71 73 4 72 155 CONECT 72 71 156 CONECT 73 75 71 74 157 CONECT 74 73 158 CONECT 75 73 2 76 159 CONECT 76 75 160 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 12 CONECT 88 14 CONECT 89 15 CONECT 90 15 CONECT 91 16 CONECT 92 16 CONECT 93 18 CONECT 94 18 CONECT 95 18 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 23 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 25 CONECT 107 26 CONECT 108 26 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 35 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 40 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 44 CONECT 125 44 CONECT 126 44 CONECT 127 46 CONECT 128 46 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 47 CONECT 133 48 CONECT 134 50 CONECT 135 52 CONECT 136 53 CONECT 137 53 CONECT 138 54 CONECT 139 55 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 64 CONECT 148 65 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 76 MASTER 0 0 0 0 0 0 0 0 160 0 338 0 END SMILES for NP0032672 (ardisianoside J)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC(=O)[C@@]7(C([H])([H])C([H])([H])[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032672 (ardisianoside J)InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1 3D Structure for NP0032672 (ardisianoside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1089.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1088.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(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]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(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]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC(=O)[C@@]7(C([H])([H])C([H])([H])[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SYINIHYNGYHPRE-KORAFSQNSA-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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 17267171 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16109783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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